
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-81
Date:   Fri Aug 25 14:15:31 2023
Arch:   x86_64
Pid:    712888
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/sicfromlcao/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/formaldehyde/complex/fd/ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*144 grid
  Fine grid: 264*288*288 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*288 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 333.27 MiB
  Calculator: 168.70 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 91.22 MiB
      Arrays psit_nG: 78.87 MiB
      Eigensolver: 12.32 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 x 4

Number of atoms: 4
Number of atomic orbitals: 62
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: True,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: PZ-SIC
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1051.65 MiB
  Calculator: 168.70 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 91.22 MiB
      Arrays psit_nG: 78.87 MiB
      Eigensolver: 12.32 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 x 4

Number of atoms: 4
Number of atomic orbitals: 62
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 15:28:37    -9.451552  +0.88  -2.60    +0.0000
iter:   2 16:09:18   -10.809719  +2.17  -1.92    +0.0000
iter:   3 16:58:29    -9.096811  +0.58  -14.57c   +0.0000
iter:   4 17:47:26    -9.910351  +0.34  -2.01    -0.0000
iter:   5 17:53:16   -10.634304  +0.26  -14.56c   -0.0000
iter:   6 17:55:59    -9.457854  +0.39  -15.32c   -0.0000
iter:   7 18:00:09    -7.986628  +0.46  -15.28c   -0.0000
iter:   8 18:04:09    -8.580344  +0.22  -15.47c   -0.0000
iter:   9 18:07:06   -10.280883  +0.56  -15.44c   -0.0000
iter:  10 18:09:41    -7.480145  +0.88  -15.28c   +0.0000
iter:  11 18:12:24    -7.294265  +0.35  -15.26c   -0.0000
iter:  12 18:15:34   -12.415248  +0.78  -15.37c   -0.0000
iter:  13 18:40:31   -14.979319  +0.25  -2.68    +0.0000
iter:  14 18:54:39   -15.009175  +0.27  -2.46    +0.0000
iter:  15 19:13:23   -15.127062  -0.18  -3.83    -0.0000
iter:  16 19:18:52   -15.180928  -0.97  -3.71    -0.0000
iter:  17 19:21:55   -15.183793  -0.45  -6.05c   -0.0000
iter:  18 19:24:10   -15.175753  +0.36  -5.41c   -0.0000
iter:  19 19:27:09   -15.186401  -1.47  -5.40c   -0.0000
iter:  20 19:28:53   -15.186605  -2.35  -5.23c   -0.0000
iter:  21 19:30:15   -15.186690c -2.74  -4.60c   -0.0000
iter:  22 19:31:58   -15.186511c -1.33  -5.43c   +0.0000
iter:  23 19:32:13   -15.186716c -3.16  -4.63c   +0.0000
iter:  24 19:32:30   -15.186721c -3.80  -4.98c   +0.0000
iter:  25 19:34:43   -15.186722c -3.62  -5.00c   +0.0000
iter:  26 19:37:32   -15.186719c -2.88  -5.56c   +0.0000
iter:  27 19:37:48   -15.186725c -4.23  -5.19c   +0.0000
iter:  28 19:38:04   -15.186725c -4.69  -5.34c   +0.0000
iter:  29 19:38:20   -15.186725c -4.43  -5.24c   +0.0000
iter:  30 19:38:35   -15.186725c -4.26  -5.70c   +0.0000
iter:  31 19:38:51   -15.186725c -5.39  -6.02c   +0.0000
iter:  32 19:39:06   -15.186725c -6.82c -6.25c   +0.0000

Occupied states converged after 324 KS and 418 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  19:39:08   -6.762165     1.4e+01
iter:   2  19:39:11   -6.829184     8.8e+00
iter:   3  19:39:13   -6.868699     1.5e+01
iter:   4  19:39:15   -6.884292     5.0e+01
iter:   5  19:39:17   -6.777286     3.8e+02
iter:   6  19:39:20   -6.899367     6.4e+01
iter:   7  19:39:22   -6.826787     3.1e+02
iter:   8  19:39:24   -6.783887     3.7e+02
iter:   9  19:39:26   -6.910444     6.8e+01
iter:  10  19:39:29   -6.776158     4.2e+02
iter:  11  19:39:31   -6.874339     1.3e+02
iter:  12  19:39:33   -6.868627     1.5e+02
iter:  13  19:39:36   -6.762968     3.9e+02
iter:  14  19:39:38   -6.858039     1.0e+02
iter:  15  19:39:40   -6.633189     7.0e+02
iter:  16  19:39:42   -6.712991     4.4e+02
iter:  17  19:39:45   -6.314836     1.5e+03
iter:  18  19:39:47   -6.274625     1.6e+03
iter:  19  19:39:49   -5.744215     3.1e+03
iter:  20  19:39:51   -5.322335     4.2e+03
iter:  21  19:39:54   -4.838056     5.4e+03
iter:  22  19:39:56   -4.184594     7.1e+03
iter:  23  19:39:58   -3.888468     7.7e+03
iter:  24  19:40:01   -4.297849     6.2e+03
iter:  25  19:40:03   -4.946093     4.1e+03
iter:  26  19:40:05   -5.550327     2.0e+03
iter:  27  19:40:07   -5.999557     3.8e+02
iter:  28  19:40:10   -5.937013     1.7e+02
iter:  29  19:40:12   -5.696665     4.4e+02
iter:  30  19:40:14   -4.949321     2.3e+03
iter:  31  19:40:17   -4.636013     2.7e+03
iter:  32  19:40:19   -5.177437     5.9e+02
iter:  33  19:40:21   -5.154214     7.2e+01
iter:  34  19:40:23   -4.908091     2.1e+02
iter:  35  19:40:26   -4.262545     1.6e+03
iter:  36  19:40:28   -4.170817     1.3e+03
iter:  37  19:40:30   -3.734213     2.3e+03
iter:  38  19:40:32   -4.326581     2.5e+02
iter:  39  19:40:35   -4.482809     4.3e+01
iter:  40  19:40:37   -4.518966     1.3e+01
iter:  41  19:40:39   -4.554520     1.1e+01
iter:  42  19:40:42   -4.083690     1.0e+03
iter:  43  19:40:44   -4.387625     1.3e+02
iter:  44  19:40:46   -4.416832     2.9e+01
iter:  45  19:40:48   -4.408412     1.0e+01
iter:  46  19:40:51   -4.344648     5.0e+00
iter:  47  19:40:53   -4.276690     1.9e+01
iter:  48  19:40:55   -4.154063     2.5e+02
iter:  49  19:40:57   -4.237879     1.4e+01
iter:  50  19:41:00   -4.264273     5.8e+00
iter:  51  19:41:02   -4.272121     8.5e-01
iter:  52  19:41:04   -4.273310     1.2e+01
iter:  53  19:41:06   -4.166244     2.8e+02
iter:  54  19:41:09   -4.261827     1.2e+01
iter:  55  19:41:11   -4.262189     3.5e-01
iter:  56  19:41:13   -4.239065     2.0e+01
iter:  57  19:41:15   -4.208320     2.3e+01
iter:  58  19:41:18   -4.083792     2.3e+02
iter:  59  19:41:20   -4.158896     3.8e+00
iter:  60  19:41:22   -4.166630     2.3e+00
iter:  61  19:41:25   -4.164787     3.0e+00
iter:  62  19:41:27   -4.140700     4.6e+01
iter:  63  19:41:29   -4.145741     2.1e+00
iter:  64  19:41:31   -4.135794     2.3e+00
iter:  65  19:41:34   -4.122440     4.3e+00
iter:  66  19:41:36   -4.078301     7.5e+01
iter:  67  19:41:38   -4.106869     2.4e+00
iter:  68  19:41:41   -4.109161     5.2e-01
iter:  69  19:41:43   -4.105455     6.2e+00
iter:  70  19:41:45   -4.101810     9.9e+00
iter:  71  19:41:47   -4.074683     9.0e+01
iter:  72  19:41:50   -4.104076     2.0e+00
iter:  73  19:41:52   -4.105700     3.0e-01
iter:  74  19:41:54   -4.106786     1.6e+00
iter:  75  19:41:56   -4.103318     9.6e+00
iter:  76  19:41:59   -4.105205     1.0e+00
iter:  77  19:42:01   -4.105208     1.4e-01
iter:  78  19:42:03   -4.104253     1.3e+00
iter:  79  19:42:06   -4.104328     4.2e+00
iter:  80  19:42:08   -4.106160     9.2e-01
iter:  81  19:42:10   -4.107414     3.8e-01
iter:  82  19:42:12   -4.107472     7.3e-01
iter:  83  19:42:15   -4.106904     1.1e+00
iter:  84  19:42:17   -4.106262     1.3e+00
iter:  85  19:42:19   -4.105575     1.2e+00
iter:  86  19:42:22   -4.104602     1.7e+00
iter:  87  19:42:24   -4.105611     9.0e-02
iter:  88  19:42:26   -4.106297     4.3e-01
iter:  89  19:42:29   -4.106266     3.0e+00
iter:  90  19:42:31   -4.107449     2.4e-01
iter:  91  19:42:33   -4.107521     1.5e-01
iter:  92  19:42:35   -4.107261     3.2e-01
iter:  93  19:42:38   -4.104778     3.2e+00
iter:  94  19:42:40   -4.104100     2.1e+00
iter:  95  19:42:42   -4.105078     7.5e-02
iter:  96  19:42:44   -4.105340     1.7e-01
iter:  97  19:42:47   -4.105822     4.8e-01
iter:  98  19:42:49   -4.104978     5.6e+00
iter:  99  19:42:51   -4.106839     5.4e-01
iter: 100  19:42:54   -4.107026     4.8e-02
iter: 101  19:42:56   -4.106783     3.8e-01
iter: 102  19:42:58   -4.105582     1.1e+00
iter: 103  19:43:00   -4.102865     3.8e+00
iter: 104  19:43:03   -4.104496     3.5e-02
iter: 105  19:43:05   -4.104618     6.9e-03
iter: 106  19:43:07   -4.104783     9.9e-02
iter: 107  19:43:09   -4.104125     2.2e+00
iter: 108  19:43:12   -4.104744     2.6e-01
iter: 109  19:43:14   -4.104751     1.8e-02
iter: 110  19:43:16   -4.104475     3.3e-01
iter: 111  19:43:19   -4.104104     4.3e-01
iter: 112  19:43:21   -4.101357     4.9e+00
iter: 113  19:43:23   -4.103154     1.5e-01
iter: 114  19:43:25   -4.103111     3.3e-02
iter: 115  19:43:28   -4.102406     2.0e-01
iter: 116  19:43:30   -4.101817     3.4e-01
iter: 117  19:43:32   -4.099898     1.2e+00
iter: 118  19:43:34   -4.088927     1.2e+01
iter: 119  19:43:37   -4.086641     1.0e-01
iter: 120  19:43:39   -4.075725     6.7e+00
iter: 121  19:43:41   -4.057478     3.4e+01
iter: 122  19:43:43   -4.024371     1.0e+02
iter: 123  19:43:46   -4.013863     1.0e+02
iter: 124  19:43:48   -3.563466     1.4e+03
iter: 125  19:43:50   -3.935258     2.8e+02
iter: 126  19:43:53   -4.030795     3.4e+01
iter: 127  19:43:55   -4.036879     7.0e+00
iter: 128  19:43:57   -4.023172     6.5e+00
iter: 129  19:43:59   -4.007470     8.8e+00
iter: 130  19:44:02   -3.880220     3.0e+02
iter: 131  19:44:04   -3.982970     2.1e+01
iter: 132  19:44:06   -3.992723     6.2e-01
iter: 133  19:44:09   -3.987103     4.8e+00
iter: 134  19:44:11   -3.979750     3.3e+00
iter: 135  19:44:13   -3.944854     5.2e+01
iter: 136  19:44:15   -3.941698     6.3e+00
iter: 137  19:44:18   -3.941167     6.0e+00
iter: 138  19:44:20   -3.934376     1.6e+01
iter: 139  19:44:22   -3.928416     1.7e+01
iter: 140  19:44:24   -3.925933     1.2e+01
iter: 141  19:44:27   -3.903195     5.0e+01
iter: 142  19:44:29   -3.918639     9.3e-01
iter: 143  19:44:31   -3.917916     2.3e+00
iter: 144  19:44:34   -3.908252     1.3e+01
iter: 145  19:44:36   -3.857972     1.3e+02
iter: 146  19:44:38   -3.895520     1.1e+01
iter: 147  19:44:40   -3.894833     2.0e+00
iter: 148  19:44:43   -3.881881     1.4e+01
iter: 149  19:44:45   -3.868314     9.6e+00
iter: 150  19:44:47   -3.754191     2.4e+02
iter: 151  19:44:49   -3.850854     2.4e+00
iter: 152  19:44:52   -3.852881     1.2e-01
iter: 153  19:44:54   -3.848765     2.8e+00
iter: 154  19:44:56   -3.841037     1.8e+00
iter: 155  19:44:59   -3.775097     1.1e+02
iter: 156  19:45:02   -3.800716     1.2e+01
iter: 157  19:45:04   -3.795178     1.7e+00
iter: 158  19:45:06   -3.775998     4.7e+00
iter: 159  19:45:08   -3.750874     1.7e+01
iter: 160  19:45:11   -3.721401     5.1e+01
iter: 161  19:45:13   -3.748983     1.4e+00
iter: 162  19:45:15   -3.749472     1.6e-01
iter: 163  19:45:17   -3.737482     7.4e+00
iter: 164  19:45:19   -3.719280     1.2e+01
iter: 165  19:45:22   -3.671032     5.7e+01
iter: 166  19:45:24   -3.681133     3.7e+00
iter: 167  19:45:26   -3.687045     1.2e+00
iter: 168  19:45:28   -3.677781     2.2e+00
iter: 169  19:45:30   -3.654088     6.4e+00
iter: 170  19:45:32   -3.582430     1.4e+02
iter: 171  19:45:35   -3.644702     8.2e-01
iter: 172  19:45:37   -3.647091     6.7e-02
iter: 173  19:45:39   -3.647535     7.6e-01
iter: 174  19:45:41   -3.639680     5.4e+00
iter: 175  19:45:43   -3.632748     1.4e+00
iter: 176  19:45:46   -3.624579     1.9e-01
iter: 177  19:45:48   -3.607804     1.5e+00
iter: 178  19:45:50   -3.580187     4.1e+01
iter: 179  19:45:52   -3.598074     2.5e+00
iter: 180  19:45:54   -3.600933     1.3e-01
iter: 181  19:45:56   -3.602009     1.6e+00
iter: 182  19:45:59   -3.605244     2.1e+00
iter: 183  19:46:01   -3.599276     2.0e+01
iter: 184  19:46:03   -3.602372     1.6e+01
iter: 185  19:46:05   -3.607385     1.6e+00
iter: 186  19:46:08   -3.607119     2.3e+00
iter: 187  19:46:10   -3.599910     1.7e+01
iter: 188  19:46:12   -3.597092     1.8e+01
iter: 189  19:46:15   -3.602622     6.5e+00
iter: 190  19:46:17   -3.605966     3.5e+00
iter: 191  19:46:19   -3.601858     3.7e+01
iter: 192  19:46:22   -3.601813     4.4e+01
iter: 193  19:46:24   -3.615064     2.6e+00
iter: 194  19:46:27   -3.614388     1.3e+00
iter: 195  19:46:29   -3.608996     1.0e+01
iter: 196  19:46:31   -3.604598     1.6e+01
iter: 197  19:46:33   -3.603036     1.1e+01
iter: 198  19:46:36   -3.609391     3.3e-01
iter: 199  19:46:38   -3.611461     7.4e-01
iter: 200  19:46:40   -3.613302     1.1e+00
iter: 201  19:46:43   -3.597271     5.0e+01
iter: 202  19:46:45   -3.613704     1.8e+00
iter: 203  19:46:47   -3.613066     1.2e+00
iter: 204  19:46:49   -3.609829     7.1e+00
iter: 205  19:46:52   -3.610306     7.7e+00
iter: 206  19:46:54   -3.612083     3.0e+00
iter: 207  19:46:56   -3.613570     2.5e-01
iter: 208  19:46:59   -3.613785     2.7e-01
iter: 209  19:47:01   -3.613701     5.1e-01
iter: 210  19:47:03   -3.608706     1.4e+01
iter: 211  19:47:05   -3.612994     4.9e-01
iter: 212  19:47:08   -3.612741     2.7e-01
iter: 213  19:47:10   -3.611166     1.9e+00
iter: 214  19:47:12   -3.608731     7.6e+00
iter: 215  19:47:15   -3.611247     1.8e+00
iter: 216  19:47:17   -3.612843     3.2e-01
iter: 217  19:47:19   -3.613646     3.3e-01
iter: 218  19:47:21   -3.584159     8.9e+01
iter: 219  19:47:24   -3.615617     2.0e+00
iter: 220  19:47:26   -3.616045     3.2e-02
iter: 221  19:47:28   -3.615691     5.3e-01
iter: 222  19:47:30   -3.615937     1.3e+00
iter: 223  19:47:33   -3.610292     2.2e+01
iter: 224  19:47:35   -3.618085     9.1e-02
iter: 225  19:47:37   -3.618346     1.2e-01
iter: 226  19:47:39   -3.619697     7.7e-01
iter: 227  19:47:42   -3.619696     5.7e+00
iter: 228  19:47:44   -3.622886     4.0e-01
iter: 229  19:47:47   -3.623524     1.3e-01
iter: 230  19:47:49   -3.624417     9.6e-02
iter: 231  19:47:52   -3.618559     2.0e+01
iter: 232  19:47:54   -3.625206     8.2e-01
iter: 233  19:47:56   -3.625649     5.9e-03
iter: 234  19:47:58   -3.625964     1.2e+00
iter: 235  19:48:00   -3.626414     2.0e+00
iter: 236  19:48:03   -3.627967     2.0e+00
iter: 237  19:48:05   -3.628963     2.4e-01
iter: 238  19:48:07   -3.629127     6.5e-02
iter: 239  19:48:09   -3.629439     2.2e-01
iter: 240  19:48:11   -3.629274     1.4e+00
iter: 241  19:48:14   -3.623512     1.8e+01
iter: 242  19:48:16   -3.629808     2.0e-01
iter: 243  19:48:18   -3.629944     1.0e-02
iter: 244  19:48:20   -3.630286     7.5e-01
iter: 245  19:48:22   -3.630205     3.7e+00
iter: 246  19:48:24   -3.632107     6.1e-01
iter: 247  19:48:27   -3.632989     8.4e-02
iter: 248  19:48:29   -3.633387     1.2e+00
iter: 249  19:48:31   -3.633603     1.6e+00
iter: 250  19:48:33   -3.633972     2.8e-01
iter: 251  19:48:35   -3.633783     1.7e-01
iter: 252  19:48:38   -3.633314     1.1e+00
iter: 253  19:48:40   -3.633409     6.4e-01
iter: 254  19:48:42   -3.632777     1.5e+00
iter: 255  19:48:44   -3.625705     1.9e+01
iter: 256  19:48:47   -3.633027     2.9e-01
iter: 257  19:48:49   -3.633141     1.6e-02
iter: 258  19:48:51   -3.632719     7.9e-01
iter: 259  19:48:53   -3.632470     6.1e-01
iter: 260  19:48:56   -3.628860     6.9e+00
iter: 261  19:48:59   -3.631127     1.9e-01
iter: 262  19:49:01   -3.631117     2.3e-02
iter: 263  19:49:03   -3.630524     6.1e-02
iter: 264  19:49:06   -3.629246     1.7e+00
iter: 265  19:49:08   -3.629070     2.2e-01
iter: 266  19:49:10   -3.628755     8.3e-02
iter: 267  19:49:12   -3.628323     3.0e-01
iter: 268  19:49:15   -3.628349     1.9e-01
iter: 269  19:49:17   -3.628538     1.3e-01
iter: 270  19:49:19   -3.628308     9.2e-01
iter: 271  19:49:22   -3.628562     8.4e-02
iter: 272  19:49:24   -3.628234     2.3e-02
iter: 273  19:49:26   -3.626733     1.4e+00
iter: 274  19:49:28   -3.626584     1.3e-01
iter: 275  19:49:31   -3.626516     5.3e-02
iter: 276  19:49:33   -3.626245     6.6e-02
iter: 277  19:49:35   -3.626485     4.2e-01
iter: 278  19:49:37   -3.626719     1.1e-01
iter: 279  19:49:40   -3.627037     1.3e-02
iter: 280  19:49:42   -3.627100     2.0e-02
iter: 281  19:49:44   -3.626395     8.5e-01
iter: 282  19:49:47   -3.626324     9.3e-02
iter: 283  19:49:49   -3.626105     7.5e-03
iter: 284  19:49:51   -3.625838     3.2e-02
iter: 285  19:49:53   -3.625442     1.3e-01
iter: 286  19:49:56   -3.624979     8.1e-01
iter: 287  19:49:58   -3.625480     1.1e-02
iter: 288  19:50:00   -3.625587     7.8e-03
iter: 289  19:50:02   -3.625739     5.9e-02
iter: 290  19:50:05   -3.625665     1.2e-01
iter: 291  19:50:07   -3.625307     3.1e-01
iter: 292  19:50:09   -3.625360     5.1e-03
iter: 293  19:50:12   -3.625292     9.8e-04
iter: 294  19:50:14   -3.624971     1.1e-02
iter: 295  19:50:16   -3.624759     1.5e-01
iter: 296  19:50:18   -3.624648     3.6e-03
iter: 297  19:50:21   -3.624690     7.5e-04
iter: 298  19:50:23   -3.624625     2.1e-01
iter: 299  19:50:25   -3.624737     1.7e-02
iter: 300  19:50:28   -3.624709     2.0e-03
iter: 301  19:50:31   -3.624612     4.4e-03
iter: 302  19:50:33   -3.624495     2.5e-02
iter: 303  19:50:35   -3.624435     1.5e-02
iter: 304  19:50:37   -3.624343     9.0e-03
iter: 305  19:50:39   -3.624294     4.4e-02
iter: 306  19:50:41   -3.624313     2.0e-03
iter: 307  19:50:44   -3.624319     2.5e-03
iter: 308  19:50:46   -3.624289     6.2e-03
iter: 309  19:50:48   -3.624096     9.2e-02
iter: 310  19:50:50   -3.624123     2.0e-03
iter: 311  19:50:52   -3.624103     8.0e-05

Unoccupied orbitals converged after 311 iterations

Converged after 32 iterations.

Dipole moment: (-0.001465, 0.000203, -0.282157) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.408450)
   1 C  ( 0.000000,  0.000000,  0.294698)
   2 H  ( 0.000000,  0.000000, -0.070851)
   3 H  ( 0.000000,  0.000000, -0.067349)

Energy contributions relative to reference atoms: (reference = -3093.460741)

Kinetic:        +17.684360
Potential:      -17.401524
External:        +0.000000
XC:             -19.312995
Entropy (-ST):   +0.000000
Local:           +0.348786
SIC:             +3.494648
--------------------------
Free energy:    -15.186725
Extrapolated:   -15.186725

Spin contamination: 0.956553 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.96932    1.00000    -35.10481    1.00000
    1    -21.65173    1.00000    -22.33330    1.00000
    2    -18.22350    1.00000    -20.00129    1.00000
    3    -17.31143    1.00000    -18.80177    1.00000
    4    -16.75390    1.00000    -16.90897    1.00000
    5     -8.31583    1.00000    -14.87196    1.00000
    6     -6.12762    0.00000     -1.54839    0.00000
    7     -0.42373    0.00000     -0.24705    0.00000
    8      0.23460    0.00000      0.27995    0.00000
    9      0.24644    0.00000      0.29505    0.00000
   10      0.30502    0.00000      0.47969    0.00000
   11      0.55506    0.00000      0.60187    0.00000
   12      0.67097    0.00000      0.67932    0.00000
   13      0.69446    0.00000      0.74182    0.00000
   14      0.71573    0.00000      0.75926    0.00000
   15      0.75955    0.00000      0.80714    0.00000

For SIC calculations there are
diagonal elements of Lagrange matrix and its eigenvalues.
Eigenvalues are printed above. 
Labeling here corresponds to how optimal orbitals are sorted in array

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    4    -27.61103    1.00000    1    -23.60925    1.00000
    1    -23.20582    1.00000    4    -23.51048    1.00000
    0    -18.75564    1.00000    0    -21.05798    1.00000
    3    -17.89820    1.00000    5    -21.05693    1.00000
    5    -17.13401    1.00000    2    -19.40663    1.00000
    2    -12.62099    1.00000    3    -19.38083    1.00000
    8     -2.28849    0.00000    6     -1.33562    0.00000
   10     -1.02076    0.00000   10      0.27026    0.00000
   12     -0.44786    0.00000   14      0.29515    0.00000
   15     -0.15849    0.00000   13      0.30589    0.00000
    9      0.03127    0.00000   15      0.42528    0.00000
    6      0.04249    0.00000   11      0.43603    0.00000
   11      0.29734    0.00000    7      0.49728    0.00000
    7      0.30079    0.00000    8      0.55352    0.00000
   14      0.40102    0.00000   12      0.65126    0.00000
   13      0.47317    0.00000    9      0.74960    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.022000 -11.406506  -0.384506    1.000  1.000
band:   1   11.389053 -11.776120  -0.387067    1.000  1.000
band:   2    6.711870  -7.113152  -0.401282    1.000  1.000
band:   3    7.994226  -8.244676  -0.250449    1.000  1.000
band:   4   11.577559 -11.842028  -0.264469    1.000  1.000
band:   5    7.784383  -8.048046  -0.263663    1.000  1.000
---------------------------------------------------------
Total       56.479091 -58.430528  -1.951437


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.204307 -11.564865  -0.360559    1.000  1.000
band:   1   10.378662 -10.682860  -0.304198    1.000  1.000
band:   2    9.598847  -9.704146  -0.105300    1.000  1.000
band:   3    9.594071  -9.700084  -0.106013    1.000  1.000
band:   4   10.360967 -10.666954  -0.305987    1.000  1.000
band:   5   11.206808 -11.567963  -0.361155    1.000  1.000
---------------------------------------------------------
Total       62.343662 -63.886874  -1.543211


Fermi level: inf

Writing to mixed.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.072     0.072   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.100     0.005   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.050     0.050   0.0% |
 Hartree integrate/restrict:                 0.048     0.048   0.0% |
 Poisson:                                    0.214     0.014   0.0% |
  Communicate from 1D:                       0.036     0.036   0.0% |
  Communicate from 2D:                       0.029     0.029   0.0% |
  Communicate to 1D:                         0.036     0.036   0.0% |
  Communicate to 2D:                         0.041     0.041   0.0% |
  FFT 1D:                                    0.020     0.020   0.0% |
  FFT 2D:                                    0.038     0.038   0.0% |
 XC 3D grid:                                 0.775     0.775   0.0% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               19960.549     8.842   0.0% |
 Apply hamiltonian:                          0.393     0.393   0.0% |
 Direct Minimisation step:               19935.675    68.725   0.3% |
  Get Search Direction:                    602.303   602.303   3.0% ||
  Gradient unoccupied orbitals:            177.681    65.322   0.3% |
   Apply hamiltonian:                       74.540    74.540   0.4% |
   Orthonormalize:                          37.819     0.124   0.0% |
    calc_s_matrix:                           8.182     8.182   0.0% |
    inverse-cholesky:                        3.279     3.279   0.0% |
    projections:                             0.062     0.062   0.0% |
    rotate_psi_s:                           26.171    26.171   0.1% |
  Inner loop:                            19082.430   243.917   1.2% |
   Density:                                  4.724     0.001   0.0% |
    Atomic density matrices:                 0.701     0.701   0.0% |
    Mix:                                     3.150     3.150   0.0% |
    Multipole moments:                       0.113     0.113   0.0% |
    Pseudo density:                          0.759     0.758   0.0% |
     Symmetrize density:                     0.001     0.001   0.0% |
   Energy and gradients:                 15596.377    94.901   0.5% |
    KS e/g grid calculations:              959.914    35.386   0.2% |
     Apply hamiltonian:                    924.528   924.528   4.6% |-|
    SIC e/g grid calculations:           14420.963   100.312   0.5% |
     Get Pseudo Potential:               11919.383 11919.383  59.2% |-----------------------|
     PAW:                                 2401.267  2401.267  11.9% |----|
    Unitary gradients:                     120.600   120.600   0.6% |
   Hamiltonian:                             60.230     0.082   0.0% |
    Atomic:                                  0.007     0.007   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.008     0.008   0.0% |
    Communicate:                             2.127     2.127   0.0% |
    Hartree integrate/restrict:              2.077     2.077   0.0% |
    New Kinetic Energy:                      6.506     6.506   0.0% |
    Poisson:                                10.089     0.476   0.0% |
     Communicate from 1D:                    1.769     1.769   0.0% |
     Communicate from 2D:                    1.559     1.559   0.0% |
     Communicate to 1D:                      1.426     1.426   0.0% |
     Communicate to 2D:                      2.136     2.136   0.0% |
     FFT 1D:                                 0.971     0.971   0.0% |
     FFT 2D:                                 1.752     1.752   0.0% |
    XC 3D grid:                             39.132    39.132   0.2% |
    vbar:                                    0.202     0.202   0.0% |
   Unitary matrix:                           0.850     0.850   0.0% |
   Update Kohn-Sham energy:               3176.311     0.062   0.0% |
    Density:                               222.848     0.036   0.0% |
     Atomic density matrices:               31.245    31.245   0.2% |
     Mix:                                  153.816   153.816   0.8% |
     Multipole moments:                      6.640     6.640   0.0% |
     Pseudo density:                        31.112    31.076   0.2% |
      Symmetrize density:                    0.036     0.036   0.0% |
    Hamiltonian:                          2953.401     3.148   0.0% |
     Atomic:                                 0.316     0.311   0.0% |
      XC Correction:                         0.005     0.005   0.0% |
     Calculate atomic Hamiltonians:          0.406     0.406   0.0% |
     Communicate:                          103.661   103.661   0.5% |
     Hartree integrate/restrict:            95.358    95.358   0.5% |
     New Kinetic Energy:                   365.061   365.061   1.8% ||
     Poisson:                              472.487    25.101   0.1% |
      Communicate from 1D:                  80.843    80.843   0.4% |
      Communicate from 2D:                  72.573    72.573   0.4% |
      Communicate to 1D:                    69.611    69.611   0.3% |
      Communicate to 2D:                   100.175   100.175   0.5% |
      FFT 1D:                               44.860    44.860   0.2% |
      FFT 2D:                               79.325    79.325   0.4% |
     XC 3D grid:                          1903.366  1903.366   9.4% |---|
     vbar:                                   9.597     9.597   0.0% |
   projections:                              0.021     0.021   0.0% |
  Orthonormalize:                            4.536     0.013   0.0% |
   calc_s_matrix:                            0.917     0.917   0.0% |
   inverse-cholesky:                         0.820     0.820   0.0% |
   projections:                              0.006     0.006   0.0% |
   rotate_psi_s:                             2.780     2.780   0.0% |
 Inner loop:                                11.489     1.032   0.0% |
  Energy and gradients:                      8.669     0.072   0.0% |
   KS e/g grid calculations:                 0.440     0.032   0.0% |
    Apply hamiltonian:                       0.408     0.408   0.0% |
   SIC e/g grid calculations:                8.097     0.138   0.0% |
    Get Pseudo Potential:                    5.877     5.877   0.0% |
    PAW:                                     2.081     2.081   0.0% |
   Unitary gradients:                        0.060     0.060   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.788     0.000   0.0% |
   Density:                                  0.104     0.000   0.0% |
    Atomic density matrices:                 0.026     0.026   0.0% |
    Mix:                                     0.055     0.055   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.024     0.024   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.683     0.003   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.061     0.061   0.0% |
    Hartree integrate/restrict:              0.048     0.048   0.0% |
    New Kinetic Energy:                      0.147     0.147   0.0% |
    Poisson:                                 0.295     0.012   0.0% |
     Communicate from 1D:                    0.048     0.048   0.0% |
     Communicate from 2D:                    0.041     0.041   0.0% |
     Communicate to 1D:                      0.049     0.049   0.0% |
     Communicate to 2D:                      0.059     0.059   0.0% |
     FFT 1D:                                 0.036     0.036   0.0% |
     FFT 2D:                                 0.050     0.050   0.0% |
    XC 3D grid:                              1.122     1.122   0.0% |
    vbar:                                    0.007     0.007   0.0% |
 Orthonormalize:                             0.102     0.000   0.0% |
  Orthonormalize:                            0.102     0.000   0.0% |
   calc_s_matrix:                            0.018     0.018   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.077     0.077   0.0% |
 SIC e/g grid calculations:                  4.048     0.117   0.0% |
  Get Pseudo Potential:                      2.910     2.910   0.0% |
  PAW:                                       1.021     1.021   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                     180.346   180.346   0.9% |
-------------------------------------------------------------------
Total:                                             20142.068 100.0%

Memory usage: 3.40 GiB
Date: Fri Aug 25 19:51:13 2023
