# systems

unique_id: 94ba60a134d564bcc4497fd5a2f11c63
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-fullrlx.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 503.852, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "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], "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": 0.001, "ebreak": 1e-07, "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": 48, "ngy": 48, "ngz": 48, "ngxf": 96, "ngyf": 96, "ngzf": 96, "addgrid": true, "nsw": 20, "ibrion": 2, "mdalgo": 0, "isif": 3, "pstress": 0.0, "ediffg": -0.03, "nfree": 1, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-06, "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, "phon_nstruct": -1, "lmusic": false, "pomass": [132.9, 207.2, 79.904], "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": "CX", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": 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": 0.0, "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": true, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 24.40319527, "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], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "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: e38cdfacdae4bb88957107af810a9f5c
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-fullrlx.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [6, 3, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.16666667, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.5], "shift": [0.5, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 503.852, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 84, "nbandslow": -1, "nbandshigh": -1, "nelect": 136.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "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], "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": 0.001, "ebreak": 3e-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": 36, "ngy": 72, "ngz": 126, "ngxf": 72, "ngyf": 144, "ngzf": 252, "addgrid": true, "nsw": 20, "ibrion": 2, "mdalgo": 0, "isif": 3, "pstress": 0.0, "ediffg": -0.03, "nfree": 1, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-06, "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, "phon_nstruct": -1, "lmusic": false, "pomass": [132.9, 207.2, 79.904], "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": "CX", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": 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": 0.0, "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": true, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 22.14470796, "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], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "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: 1885383f2b56119a2f099f7da5972275
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-fullrlx.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [4, 4, 3], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.25, 0.0, 0.0], "genvec2": [0.0, 0.25, 0.0], "genvec3": [0.0, 0.0, 0.33333333], "shift": [0.5, 0.5, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 503.852, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 84, "nbandslow": -1, "nbandshigh": -1, "nelect": 136.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "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], "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": 0.001, "ebreak": 3e-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": 60, "ngy": 64, "ngz": 90, "ngxf": 120, "ngyf": 128, "ngzf": 180, "addgrid": true, "nsw": 20, "ibrion": 2, "mdalgo": 0, "isif": 3, "pstress": 0.0, "ediffg": -0.03, "nfree": 1, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-06, "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, "phon_nstruct": -1, "lmusic": false, "pomass": [132.9, 207.2, 79.904], "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": "CX", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": 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": 0.0, "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": true, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 23.56105164, "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], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "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: 8937c14cd484710764c8ce9e5875933d
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-fullrlx.xml.gz"}
calculator_parameters:
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unique_id: 7cbb115929aaf73003642463b1efc428
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-fullrlx.xml.gz"}
calculator_parameters:
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unique_id: de5d1cabea2cd0197d7980141b469892
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.70.xml.gz"}
calculator_parameters:
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unique_id: 7fa1ed687dc3232c62000d8d4551f1a4
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.71.xml.gz"}
calculator_parameters:
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unique_id: 3e48e9c49c7528ea344eab7debfc2336
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.72.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 503.852, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "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], "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": 0.001, "ebreak": 1e-07, "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": 40, "ngy": 40, "ngz": 40, "ngxf": 80, "ngyf": 80, "ngzf": 80, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-06, "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, "phon_nstruct": -1, "lmusic": false, "pomass": [79.904, 132.9, 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": "CX", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": 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": 0.0, "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": true, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 17.05814495, "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], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "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: c68a503577b540e00cba9f054e9d4c60
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.73.xml.gz"}
calculator_parameters:
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unique_id: 335bab3d4720b79b00ed08bdfcd47535
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.74.xml.gz"}
calculator_parameters:
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unique_id: a430fb5334e3bb3bad05c5b098eb30ab
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.75.xml.gz"}
calculator_parameters:
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unique_id: a954bad8b4478ddcdc02a84966baae39
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.76.xml.gz"}
calculator_parameters:
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unique_id: 65855b3222984fd5ea762003ae4edfca
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.77.xml.gz"}
calculator_parameters:
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unique_id: b25d0410f01f2de0b2a278a13d121236
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.78.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 503.852, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "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], "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": 0.001, "ebreak": 1e-07, "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": 40, "ngy": 40, "ngz": 40, "ngxf": 80, "ngyf": 80, "ngzf": 80, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-06, "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, "phon_nstruct": -1, "lmusic": false, "pomass": [79.904, 132.9, 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": "CX", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": 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": 0.0, "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": true, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 18.47965703, "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], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "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: 49199fbe00b995655f17e4faf4057a06
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.79.xml.gz"}
calculator_parameters:
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unique_id: aceeb52f7bc47b8a0c9cd5d5385240dc
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.80.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 503.852, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "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], "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": 0.001, "ebreak": 1e-07, "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": 40, "ngy": 40, "ngz": 40, "ngxf": 80, "ngyf": 80, "ngzf": 80, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-06, "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, "phon_nstruct": -1, "lmusic": false, "pomass": [79.904, 132.9, 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": "CX", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": 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": 0.0, "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": true, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 18.95349439, "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], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "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: 287f4dc4bcb918f580b7a1afdc64a3bd
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.81.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 503.852, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "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], "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": 0.001, "ebreak": 1e-07, "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": 40, "ngy": 40, "ngz": 40, "ngxf": 80, "ngyf": 80, "ngzf": 80, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-06, "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, "phon_nstruct": -1, "lmusic": false, "pomass": [79.904, 132.9, 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": "CX", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": 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": 0.0, "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": true, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 19.19041307, "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], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "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: 1c79d54ba6166a27c0d1c1b4c4d883e3
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.82.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 503.852, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "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], "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": 0.001, "ebreak": 1e-07, "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": 42, "ngy": 42, "ngz": 42, "ngxf": 84, "ngyf": 84, "ngzf": 84, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-06, "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, "phon_nstruct": -1, "lmusic": false, "pomass": [79.904, 132.9, 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": "CX", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": 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": 0.0, "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": true, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 19.42733175, "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], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "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: e3f2089e3cdf1af1360639a62e760216
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.83.xml.gz"}
calculator_parameters:
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unique_id: ed719ad1966d02831d390f1517d0d799
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.84.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 503.852, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "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], "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": 0.001, "ebreak": 1e-07, "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": 42, "ngy": 42, "ngz": 42, "ngxf": 84, "ngyf": 84, "ngzf": 84, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-06, "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, "phon_nstruct": -1, "lmusic": false, "pomass": [79.904, 132.9, 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": "CX", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": 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": 0.0, "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": true, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 19.90116911, "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], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "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: 25fd79edcb5233a420185b3ece084650
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.85.xml.gz"}
calculator_parameters:
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unique_id: 84b6bb098d56b171110c1281f25a8f9f
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.86.xml.gz"}
calculator_parameters:
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unique_id: 62e6c5d2fe55278f3a0807a2ae1001eb
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.87.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 503.852, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "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], "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": 0.001, "ebreak": 1e-07, "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": 42, "ngy": 42, "ngz": 42, "ngxf": 84, "ngyf": 84, "ngzf": 84, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-06, "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, "phon_nstruct": -1, "lmusic": false, "pomass": [79.904, 132.9, 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": "CX", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": 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": 0.0, "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": true, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 20.61192515, "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], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "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: 50315a18bbcd1122b5b829cd973cb7ae
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.88.xml.gz"}
calculator_parameters:
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unique_id: 6bd035395489e87e1b92f0c20cd57936
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.89.xml.gz"}
calculator_parameters:
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unique_id: d4ac678d0d3a574de611637a91165356
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.90.xml.gz"}
calculator_parameters:
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unique_id: 9de1220194327417a2ef42363138abf5
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.91.xml.gz"}
calculator_parameters:
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unique_id: 337b7b56209de74953880588d32bf9fa
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.92.xml.gz"}
calculator_parameters:
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unique_id: c524087e2107985dc8bbab1c23304539
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.93.xml.gz"}
calculator_parameters:
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unique_id: bcb3b87d62aac767b5cbc6810a0ecca3
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.94.xml.gz"}
calculator_parameters:
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unique_id: e829f90b5a606c5bdb00dce0d6005bcd
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.95.xml.gz"}
calculator_parameters:
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unique_id: 34c2b2c9ca38e56579f95c3cdb600813
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.96.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 503.852, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "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], "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": 0.001, "ebreak": 1e-07, "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": 48, "ngy": 48, "ngz": 48, "ngxf": 96, "ngyf": 96, "ngzf": 96, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-06, "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, "phon_nstruct": -1, "lmusic": false, "pomass": [79.904, 132.9, 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": "CX", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": 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": 0.0, "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": true, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 22.74419327, "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], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "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: 53807c8c98bdfd09269a7a37a38512a3
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.97.xml.gz"}
calculator_parameters:
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unique_id: 2ea71e855e781eff676334f1eda8ec8d
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.98.xml.gz"}
calculator_parameters:
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unique_id: a04d3176b6724bb9dfef140f95fcd7d7
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.99.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 503.852, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "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], "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": 0.001, "ebreak": 1e-07, "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": 48, "ngy": 48, "ngz": 48, "ngxf": 96, "ngyf": 96, "ngzf": 96, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-06, "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, "phon_nstruct": -1, "lmusic": false, "pomass": [79.904, 132.9, 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": "CX", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": 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": 0.0, "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": true, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 23.45494931, "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], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "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: c007dc04e242c98c34002bceca8ca97e
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.00.xml.gz"}
calculator_parameters:
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unique_id: 6dbe404663832755aedf9568eba3ca71
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.01.xml.gz"}
calculator_parameters:
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unique_id: 23593f0c50714c8776f0704f290ffa67
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.02.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 503.852, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "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], "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": 0.001, "ebreak": 1e-07, "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": 48, "ngy": 48, "ngz": 48, "ngxf": 96, "ngyf": 96, "ngzf": 96, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-06, "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, "phon_nstruct": -1, "lmusic": false, "pomass": [79.904, 132.9, 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": "CX", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": 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": 0.0, "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": true, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 24.16570535, "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], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "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: 46a84b3b1b5daa51d9301a1771a3da2b
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.03.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 503.852, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "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], "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": 0.001, "ebreak": 1e-07, "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": 48, "ngy": 48, "ngz": 48, "ngxf": 96, "ngyf": 96, "ngzf": 96, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-06, "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, "phon_nstruct": -1, "lmusic": false, "pomass": [79.904, 132.9, 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": "CX", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": 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": 0.0, "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": true, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 24.40262403, "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], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "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: 4db18112e9fccd1996a35d6a34f6647a
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.04.xml.gz"}
calculator_parameters:
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unique_id: c15f16ef1d7f23056bc961f9f173c75a
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.05.xml.gz"}
calculator_parameters:
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unique_id: a624c7661ee1c855f7b9206501d86f4e
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.06.xml.gz"}
calculator_parameters:
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unique_id: 462d7ff99ac9dec37b27b3d70422c292
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.07.xml.gz"}
calculator_parameters:
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unique_id: 4c13350980caa2c750cddc094375b05b
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.08.xml.gz"}
calculator_parameters:
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unique_id: 3fc412d1c268eb53feb5eda53f944ef7
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.09.xml.gz"}
calculator_parameters:
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unique_id: 813132f3580081d0aca76aa51eef0dbc
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.10.xml.gz"}
calculator_parameters:
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unique_id: 1964106526ea5c567d2e6fe53fdf6b2b
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.11.xml.gz"}
calculator_parameters:
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unique_id: 45e636fd71a6cf5ff195aca78d34b439
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.70.xml.gz"}
calculator_parameters:
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unique_id: 22ea88e6d77b1f38d6fefcaf9031b6ee
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.71.xml.gz"}
calculator_parameters:
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unique_id: 42837872b225f77bcbb7eeb041a4e350
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.72.xml.gz"}
calculator_parameters:
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unique_id: 449c6494ddf3faac1705229ab449af4b
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.73.xml.gz"}
calculator_parameters:
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unique_id: 51d020d4bf502173219caab70cd6493f
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.74.xml.gz"}
calculator_parameters:
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unique_id: 55c03ee29dac855268fe84809e8dd008
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.75.xml.gz"}
calculator_parameters:
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unique_id: 9cc00a028840f749c01f596f4b51896e
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.76.xml.gz"}
calculator_parameters:
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unique_id: 29bb498275a949a8ed0665264de778da
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.77.xml.gz"}
calculator_parameters:
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unique_id: 4235086bfdcad68466a56f6c42335c9a
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.78.xml.gz"}
calculator_parameters:
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unique_id: 75ac7c18c33897377afa0f6972ded4f9
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.79.xml.gz"}
calculator_parameters:
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unique_id: de68b2e0fe879b861ed17e3092ddd5bd
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.80.xml.gz"}
calculator_parameters:
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unique_id: d607202ff713f2645e8b526287c951bc
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.81.xml.gz"}
calculator_parameters:
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unique_id: 230b263f26d038529b0cc22b8aa48619
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.82.xml.gz"}
calculator_parameters:
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unique_id: 4bc8649bd46c40122f91786770c8a4a2
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.83.xml.gz"}
calculator_parameters:
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unique_id: 6f52451b071f19ed64ad345cdf2fafa6
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.84.xml.gz"}
calculator_parameters:
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unique_id: 3d82c92d686bfd5697459c6b34d51c30
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.85.xml.gz"}
calculator_parameters:
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unique_id: b988b204ad270f9f29d1d641b12fd78e
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.86.xml.gz"}
calculator_parameters:
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unique_id: d8fe1921e0be521e9381a278ca1a6084
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.87.xml.gz"}
calculator_parameters:
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unique_id: 44dff5f06609da523e00513efcc8c9e6
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.88.xml.gz"}
calculator_parameters:
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unique_id: 58542811ebc3a6521b0a17e0897890cc
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.89.xml.gz"}
calculator_parameters:
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unique_id: 8ffbcec7484d77f2e253f6b2e6b18fcf
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.90.xml.gz"}
calculator_parameters:
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unique_id: 4848de3e1230b8f9c8f8b92193ede61b
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.91.xml.gz"}
calculator_parameters:
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unique_id: 6706d7d158b7b1953e371b12d1294e7a
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.92.xml.gz"}
calculator_parameters:
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unique_id: 7ae38da7e2fccb542b5a6c3a47b97370
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.93.xml.gz"}
calculator_parameters:
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unique_id: 4d50d2d9478dfb9be0c5b60e4258df49
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.94.xml.gz"}
calculator_parameters:
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unique_id: 17253a1ec2de092324f6253c657f03bc
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.95.xml.gz"}
calculator_parameters:
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unique_id: f09e820d47115fc9f2e2e02892437538
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.96.xml.gz"}
calculator_parameters:
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unique_id: 2f78f71a2b5044aa2a335315dff52210
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.97.xml.gz"}
calculator_parameters:
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unique_id: eea82af4a05ef0d4bc91d66415c29fc5
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.98.xml.gz"}
calculator_parameters:
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unique_id: 48e42737ed98065a1e97415daafeb5cd
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.99.xml.gz"}
calculator_parameters:
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unique_id: f38b5ff8426016c4fcefe24ac30c392d
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.00.xml.gz"}
calculator_parameters:
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unique_id: 66ef53b1629bfcd657c6cc0d7de00b23
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.01.xml.gz"}
calculator_parameters:
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unique_id: b15d73881aed5c3b99269ae54e195fd1
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.02.xml.gz"}
calculator_parameters:
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unique_id: 197274481d7b0f1531494135ef972a3c
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.03.xml.gz"}
calculator_parameters:
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unique_id: 98fa5972d0aa89ae6f758941d4273d10
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.04.xml.gz"}
calculator_parameters:
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unique_id: f7e6a8ef34b23ef59d281e7635a88944
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.05.xml.gz"}
calculator_parameters:
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unique_id: 1fa7e7ec55cd8d0974a160ba6c07e0f3
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.06.xml.gz"}
calculator_parameters:
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