# systems

unique_id: 932c6c202754f85d1f553b579909872f
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P00-n160-gen3-k005.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.5], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 652, "nelect": 1088.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 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"idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 192, "ngxf": 280, "ngyf": 280, "ngzf": 384, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 30.13529003, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: d135c169a8118268fd3c19e02a761f5a
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P00-n160-gen3-k006.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.5], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 652, "nelect": 1088.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 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"idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 192, "ngxf": 280, "ngyf": 280, "ngzf": 384, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 30.88556402, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 1873fa09b8d7d0c4dae480385c2a4890
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P00-n160-gen3-k007.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.5], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 652, "nelect": 1088.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 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unique_id: c231c34baff22441af540926a44cc254
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P05-n160-gen2-k000.xml.gz"}
calculator_parameters:
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unique_id: 76f570c5c4d73bdce7ec2e6655f709fe
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P05-n160-gen2-k001.xml.gz"}
calculator_parameters:
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unique_id: 852196db3e5735f2f68e0e16403b3a46
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P05-n160-gen2-k002.xml.gz"}
calculator_parameters:
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"ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 5388b6550135e2e4872e1e8106052cb0
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P05-n160-gen2-k003.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.5], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 652, "nelect": 1088.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 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1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 21.20718213, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 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"ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 63d97ad4b0fbafa6855f0aad32e648f7
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P05-n160-gen2-k004.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.5], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 652, "nelect": 1088.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 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unique_id: b2b23498d475fd05a588f5f56c3f5a83
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P05-n160-gen2-k005.xml.gz"}
calculator_parameters:
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unique_id: 4cb237546658667bc2c2ea684e694007
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P05-n160-gen3-k000.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.5], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 652, "nelect": 1088.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 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unique_id: aab00e4b66942b3ea88467fbd5f20aa1
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P05-n160-gen3-k001.xml.gz"}
calculator_parameters:
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"ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: a0703da65fe4ba3981f98c7c12cbacab
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P05-n160-gen3-k002.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.5], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 652, "nelect": 1088.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 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"ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 3649cf98ecf0d1d0aaeecaada6050640
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P05-n160-gen3-k003.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.5], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 652, "nelect": 1088.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 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unique_id: 9eef6d40a70f86d2f24524e32fe76803
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P05-n160-gen3-k004.xml.gz"}
calculator_parameters:
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unique_id: 5e876bede0436aef49246cd76eff74db
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P05-n160-gen3-k005.xml.gz"}
calculator_parameters:
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unique_id: 83ba52740eecbc7ad824cea34ab36d93
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P05-n160-gen3-k006.xml.gz"}
calculator_parameters:
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"ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: f77d7127746455a02a46699d3f02f4c0
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P05-n160-gen3-k007.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.5], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 652, "nelect": 1088.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 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"ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: cd2e174a99cd0e1f21403a5c2b4ecbb0
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P10-n160-gen3-k000.xml.gz"}
calculator_parameters:
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unique_id: f9ba428f9319e8536b462c8075a9d328
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P10-n160-gen3-k001.xml.gz"}
calculator_parameters:
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unique_id: ba8fb673fc7307d7caf53ecef98c61bf
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P10-n160-gen3-k002.xml.gz"}
calculator_parameters:
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unique_id: e7bdfac7c10ffd7e7fb5467455f2928b
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P10-n160-gen3-k003.xml.gz"}
calculator_parameters:
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"ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: d85171cd705e6916accd3acd674275dd
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P10-n160-gen3-k004.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.5], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 652, "nelect": 1088.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 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"ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: bcf2c1659dabb9b5d97bc1f3293ec7a3
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-nat160-P10-n160-gen3-k005.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 3], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.33333333], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 652, "nelect": 1088.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 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unique_id: 1ee1fad93e92dfc8552365ee12c9855a
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.85-rattled0.04-nat160-k00.xml.gz"}
calculator_parameters:
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unique_id: 60740c500771aae7ef26ae42f9f4f217
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.90-rattled0.04-nat160-k00.xml.gz"}
calculator_parameters:
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unique_id: d7e843da812c785ee5b07a5a7c756b49
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.95-rattled0.04-nat160-k00.xml.gz"}
calculator_parameters:
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"ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 7c5a302daacd81931fc455b495d6732f
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc1.00-rattled0.04-nat160-k00.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.5], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 652, "nelect": 1088.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 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"ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 26620b1870490b42b890404d7251a2e0
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc1.05-rattled0.04-nat160-k00.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.5], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 652, "nelect": 1088.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 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"ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 1d8bcfc55356059c05889dda3d6cdc02
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc1.10-rattled0.04-nat160-k00.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.5], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 652, "nelect": 1088.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 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"ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 4bf30de36f8edc48d6890857dc195be0
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-gen1-k000.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 31.08446396, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 275f8bd729fc1f14c2565b120d116e3c
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-gen1-k001.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 98, "ngxf": 280, "ngyf": 280, "ngzf": 196, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 32.08771923, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 92b7b1f0b9ad175c6394a673dc73fe39
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-gen1-k002.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 32.38326728, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 10b9826a7afedab514dd821d02aaae1b
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-gen1-k003.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 98, "ngxf": 280, "ngyf": 280, "ngzf": 196, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 33.06265672, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 941dce7c05b1142969212bec919f2755
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-gen1-k004.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 98, "ngxf": 280, "ngyf": 280, "ngzf": 196, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 33.29286488, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 37d676d17b70ea7e3e5b4336d2eb6b39
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-gen1-k005.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 100, "ngxf": 280, "ngyf": 280, "ngzf": 200, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 34.76572888, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: d255b7faae454b3e15c702cd9f6725a6
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-n80-gen2-k000.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 30.90834872, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: fb91e1e8278619f797e7e46ca57cecf2
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-n80-gen2-k001.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 31.82129269, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 8c27e4476af2f6f24d09a1770f5ffe71
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-n80-gen2-k002.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 32.9276543, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 370025df15f53f1d71f591d7d29f30b9
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-n80-gen2-k003.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 98, "ngxf": 280, "ngyf": 280, "ngzf": 196, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 32.02309221, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 3fb6aadc7a24f66c5ff5370269b343d4
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-n80-gen2-k004.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 98, "ngxf": 280, "ngyf": 280, "ngzf": 196, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 32.6121797, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: b21e5f9cdbf22b5fcb54f1fd0c6291f9
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-n80-gen2-k005.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 144, "ngy": 140, "ngz": 96, "ngxf": 288, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 34.13102073, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 2591210b3a400d678f40573cadc4cb06
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-n80-gen3-k000.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 31.08276927, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 378dd48cec6f16fa2e30a4008c5f7655
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-n80-gen3-k001.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 31.82169531, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 8102d6ae6a0849d40b86ff71314396b4
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-n80-gen3-k002.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 32.39434022, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 592db884aac233ba5eff671a337048ee
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-n80-gen3-k003.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 32.50958663, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: ffd68cfb71dfd32f96b348ea920d6e77
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-n80-gen3-k004.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 144, "ngz": 96, "ngxf": 280, "ngyf": 288, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 34.14214796, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: a6ede09fec83617296a17e541d5c2d74
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P-1-n80-gen3-k005.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 98, "ngxf": 280, "ngyf": 280, "ngzf": 196, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 34.27962083, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: b26f59ff6f2213eead48e6f93d7c2422
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-gen1-k000.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 126, "ngz": 96, "ngxf": 280, "ngyf": 252, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 27.83655267, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: e38eafde07d3622951f6d11359c75a2a
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-gen1-k001.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 126, "ngz": 96, "ngxf": 280, "ngyf": 252, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 28.15219407, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 1e343e80827812ea9e4e56fb952471ee
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-gen1-k002.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 29.54453614, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 3aad3cd8a85ae3649f0636cf19ce0af6
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-gen1-k003.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 29.62526139, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 8aba012909fcc7f98606c35270b75c14
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-gen1-k004.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 31.0423562, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 69059f26b598b6e1aa584e2de60d043f
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-gen1-k005.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 30.01904559, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 599af01deff6cbb0713b0fe253ffd80f
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-gen1-k006.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 29.91145225, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: e59b17f5e26e6e2c7fcc510602d3968c
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-gen1-k007.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 30.41086557, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 4b36c329295a4b3205b9b273297d88f6
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-n80-gen2-k000.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 126, "ngz": 96, "ngxf": 280, "ngyf": 252, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 28.4286534, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: c5dcae0f27a4fd7b77e4545184ec75b1
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-n80-gen2-k001.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 126, "ngz": 96, "ngxf": 280, "ngyf": 252, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 28.62217321, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: fe8ffe791fe2a0fe9fbe162ae63b6ace
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-n80-gen2-k002.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 29.28074733, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 8d8af0bb44e3e89e9a61e0c6e0cbb147
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-n80-gen2-k003.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 30.64900801, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: e15d75191f1a95e5dfac26a8231d9c3a
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-n80-gen2-k004.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 30.37799303, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 49031f4ebf00f4510cee2e4b78064270
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-n80-gen2-k005.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 30.09442539, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 77d667b9de3f677846a47fa7d3e8fc44
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-n80-gen2-k006.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 30.35257712, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: e7397b9605a9f8dc80eb412c50889862
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-n80-gen2-k007.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 30.17805833, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 23580bc9890fe5978aae5c0054744eb6
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-n80-gen3-k000.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 126, "ngy": 140, "ngz": 96, "ngxf": 252, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 28.1882955, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 7a32070c1359ed2fed3732253841395b
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-n80-gen3-k001.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 126, "ngy": 140, "ngz": 96, "ngxf": 252, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 28.30397376, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 1c57cbf7e869fe7fc2cdb8d01f8cca0e
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-n80-gen3-k002.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 126, "ngy": 140, "ngz": 96, "ngxf": 252, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 28.76236976, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 72fbfcae890718f5685f0ec35da03adf
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-n80-gen3-k003.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 29.53936671, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 7dce2090d6b9b41c4d834abcee8771b7
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-n80-gen3-k004.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 29.91487673, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: e8f2eb6fd233dfe5f95dfac0d7179297
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-n80-gen3-k005.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 29.82654138, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: fd9997555d6ba49ec991998336a91444
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-n80-gen3-k006.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 30.62721023, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 9e2e7e42ccec81c0ce61d3b27008623d
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P00-n80-gen3-k007.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [3, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.33333333, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.0, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 140, "ngy": 140, "ngz": 96, "ngxf": 280, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 31.51902186, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: eba4009f0e5efccf34ed4e8b8d708827
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P05-gen1-k000.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [4, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.25, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.5, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 100, "ngy": 140, "ngz": 90, "ngxf": 200, "ngyf": 280, "ngzf": 180, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 21.35443764, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: b9fb93b0c45ca81de74cc9494d2697d6
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P05-gen1-k001.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [4, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.25, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.5, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 100, "ngy": 140, "ngz": 90, "ngxf": 200, "ngyf": 280, "ngzf": 180, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 21.28673961, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 78c1312dcd0a826ef8373f49f433eb00
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P05-gen1-k002.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [4, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.25, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.5, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 108, "ngy": 140, "ngz": 90, "ngxf": 216, "ngyf": 280, "ngzf": 180, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 21.58558197, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: cf77671cd31443d250541911da7db487
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P05-n80-gen2-k000.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [4, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.25, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.5, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 100, "ngy": 140, "ngz": 96, "ngxf": 200, "ngyf": 280, "ngzf": 192, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 21.59231248, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: d5f319efcc922aa3360aa2bc214a6b55
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P05-n80-gen2-k001.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [4, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.25, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.5, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 96, "ngy": 140, "ngz": 90, "ngxf": 192, "ngyf": 280, "ngzf": 180, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 21.30472959, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 530c4f8d86cc92c72092d440d146780c
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P05-n80-gen2-k002.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [4, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.25, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.5, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 96, "ngy": 140, "ngz": 90, "ngxf": 192, "ngyf": 280, "ngzf": 180, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 21.49591521, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: cdba475a8e08e17f06830b757b2165ef
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P05-n80-gen2-k003.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [4, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.25, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.5, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 96, "ngy": 140, "ngz": 90, "ngxf": 192, "ngyf": 280, "ngzf": 180, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 21.62655858, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 4311946e3292380af562227f316fcdd6
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P05-n80-gen2-k004.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [4, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.25, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.5, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 98, "ngy": 140, "ngz": 90, "ngxf": 196, "ngyf": 280, "ngzf": 180, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 21.9756547, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 4e78f94910eb0e25f3fb79afe7f8acc2
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-nat80-P05-n80-gen2-k005.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [4, 3, 4], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.25, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.25], "shift": [0.5, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 10, "nbands": 328, "nelect": 544.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.15, "kgamma": false, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.0, "ebreak": 1e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 96, "ngy": 140, "ngz": 90, "ngxf": 192, "ngyf": 280, "ngzf": 180, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "ispecial": 0, "lmusic": false, "pomass": [132.9, 126.904, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 21.63223539, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "l2order": false, "lmp2lt": false, "lusew": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 140, "selfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "taupar": 1, "omegapar": -1, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


