
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-77
Date:   Sun Oct 22 12:48:02 2023
Arch:   x86_64
Pid:    729018
CWD:    /users/home/aes38/Rydberg/new/water/SCAN/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
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:  6.2.2
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/water/pw/fourthext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                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: {ecut: 600.0,
         name: pw}
  nbands: -10
  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}
  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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -2065.832626  # 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: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 295641 (reduced to 147821)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

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

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: 135*144*140 grid
  Fine grid: 270*288*280 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 270*288*280 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1203.06 MiB
  Calculator: 84.67 MiB
    Density: 21.51 MiB
      Arrays: 11.44 MiB
      Localized functions: 10.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.74 MiB
      Arrays: 8.50 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.25 MiB
    Wavefunctions: 54.41 MiB
      Arrays psit_nG: 0.99 MiB
      Eigensolver: 0.18 MiB
      Projections: 0.00 MiB
      Projectors: 0.30 MiB
      PW-descriptor: 52.95 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 3
Number of atomic orbitals: 23
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN

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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -2065.832626  # 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.)

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

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
 

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 270*288*280 grid
  Using the XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1203.06 MiB
  Calculator: 85.65 MiB
    Density: 21.51 MiB
      Arrays: 11.44 MiB
      Localized functions: 10.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.72 MiB
      Arrays: 8.50 MiB
      XC: 0.98 MiB
      Poisson: 0.00 MiB
      vbar: 0.25 MiB
    Wavefunctions: 54.41 MiB
      Arrays psit_nG: 0.99 MiB
      Eigensolver: 0.18 MiB
      Projections: 0.00 MiB
      Projectors: 0.30 MiB
      PW-descriptor: 52.95 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 3
Number of atomic orbitals: 23
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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   135     0.1481
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   140     0.1470

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1482

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 12:50:11    -5.816640  -1.00  -3.43    -0.0000           4
iter:   2 12:50:57    -5.823472  -1.71  -3.82    -0.0000           4
iter:   3 12:51:42    -5.824084  -2.05  -3.41    -0.0000           4
iter:   4 12:52:05    -5.824701c -2.85  -4.37c   -0.0000           2
iter:   5 12:52:39    -5.824767c -3.41  -3.70    -0.0000           3
iter:   6 12:53:02    -5.824788c -4.16  -4.14c   -0.0000           2
iter:   7 12:53:36    -5.824788c -4.04  -3.24    -0.0000           3
iter:   8 12:54:10    -5.824792c -4.99  -3.64    -0.0000           3
iter:   9 12:54:21    -5.824793c -5.48  -4.72c   -0.0000           1
iter:  10 12:54:55    -5.824792c -4.79  -3.28    -0.0000           3
iter:  11 12:55:07    -5.824793c -5.18  -4.49c   -0.0000           1
iter:  12 12:55:41    -5.824787c -3.99  -2.83    -0.0000           3
iter:  13 12:56:15    -5.824793c -5.49  -3.03    -0.0000           3
iter:  14 12:56:26    -5.824793c -5.67  -4.68c   -0.0000           1
iter:  15 12:57:00    -5.824790c -4.25  -3.00    -0.0000           3
iter:  16 12:57:35    -5.824793c -5.61  -3.18    -0.0000           3
iter:  17 12:57:46    -5.824793c -5.66  -4.78c   -0.0000           1
iter:  18 12:58:20    -5.824789c -4.23  -2.97    -0.0000           3
iter:  19 12:58:54    -5.824793c -5.67  -3.11    -0.0000           3
iter:  20 12:59:05    -5.824793c -5.71  -4.71c   -0.0000           1
iter:  21 12:59:51    -5.824783c -3.84  -4.36c   -0.0000           4
iter:  22 13:00:37    -5.824793c -5.73  -4.29c   -0.0000           4
iter:  23 13:00:48    -5.824793c -5.81  -4.73c   -0.0000           1
iter:  24 13:01:33    -5.824771c -3.52  -4.22c   -0.0000           4
iter:  25 13:02:19    -5.824793c -5.74  -4.04c   -0.0000           4
iter:  26 13:02:30    -5.824793c -5.81  -4.67c   -0.0000           1
iter:  27 13:03:27    -5.824554c -2.47  -5.38c   -0.0000           5
iter:  28 13:04:24    -5.824793c -5.53  -4.95c   -0.0000           5
iter:  29 13:04:35    -5.824793c -5.80  -4.60c   -0.0000           1
iter:  30 13:05:33    -5.822397c -1.48  -3.08    -0.0000           5
iter:  31 13:06:29    -5.824793c -5.32  -3.32    -0.0000           5
iter:  32 13:07:04    -5.824793c -5.72  -3.49    -0.0000           3
iter:  33 13:07:15    -5.824793c -6.25c -5.39c   -0.0000           1

Occupied states converged after 100 e/g evaluations
Unoccupied states are not converged.

Converged after 33 iterations.

Dipole moment: (0.000488, 0.000002, 0.206515) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.662383)
   1 H  ( 0.000000,  0.000000,  0.008361)
   2 H  ( 0.000000,  0.000000,  0.008361)

Energy contributions relative to reference atoms: (reference = -2065.832626)

Kinetic:        +10.187494
Potential:       -8.416833
External:        +0.000000
XC:              -7.726634
Entropy (-ST):   +0.000000
Local:           +0.131180
SIC:             +0.000000
--------------------------
Free energy:     -5.824793
Extrapolated:    -5.824793

Spin contamination: 0.988805 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.69853    1.00000    -35.90818    1.00000
    1    -20.94270    1.00000    -21.49011    1.00000
    2    -17.03605    1.00000    -18.08723    1.00000
    3    -12.41631    0.00000    -17.79297    1.00000
    4     -3.14480    0.00000     -2.88111    0.00000
    5     -1.50783    1.00000     -0.89687    0.00000
    6     -0.68318    0.00000     -0.23135    0.00000
    7     -0.00913    0.00000     -0.21323    0.00000
    8      0.33726    0.00000     -0.08038    0.00000
    9      0.41217    0.00000      0.17253    0.00000
   10      0.43675    0.00000      0.24618    0.00000
   11      0.45447    0.00000      0.28707    0.00000
   12      0.56615    0.00000      0.36061    0.00000
   13      0.72420    0.00000      0.45344    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.947     1.947   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 7.408     0.102   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.031     0.031   0.0% |
 Communicate:                                0.166     0.166   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.004     0.004   0.0% |
 XC 3D grid:                                 7.104     7.104   0.6% |
PWDescriptor:                                0.393     0.393   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1148.400     0.046   0.0% |
 Apply H:                                    1.412     1.412   0.1% |
  HMM T:                                     0.000     0.000   0.0% |
 Density:                                    2.416     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.131     2.131   0.2% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.284     0.284   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1137.041     0.250   0.0% |
  Get Search Direction:                      0.750     0.750   0.1% |
  Inner loop:                             1135.929     0.472   0.0% |
   Energy and gradients:                   142.498     0.035   0.0% |
    Unitary gradients:                       0.099     0.099   0.0% |
    e/g grid calculations:                 142.364     0.246   0.0% |
     Apply H:                              142.118   142.079  12.2% |----|
      HMM T:                                 0.039     0.039   0.0% |
   Unitary matrix:                           0.032     0.032   0.0% |
   Update Kohn-Sham energy:                992.928     0.093   0.0% |
    Density:                               244.892     0.002   0.0% |
     Atomic density matrices:                0.065     0.065   0.0% |
     Mix:                                  216.183   216.183  18.6% |------|
     Multipole moments:                      0.009     0.009   0.0% |
     Pseudo density:                        28.632    28.631   2.5% ||
      Symmetrize density:                    0.002     0.002   0.0% |
    Hamiltonian:                           747.943    11.033   0.9% |
     Atomic:                                 0.019     0.018   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          3.062     3.062   0.3% |
     Communicate:                            5.917     5.917   0.5% |
     New Kinetic Energy:                     0.046     0.046   0.0% |
     Poisson:                                0.338     0.338   0.0% |
     XC 3D grid:                           727.528   727.528  62.4% |------------------------|
  Orthonormalize:                            0.111     0.007   0.0% |
   calc_s_matrix:                            0.020     0.020   0.0% |
   inverse-cholesky:                         0.011     0.011   0.0% |
   projections:                              0.061     0.061   0.0% |
   rotate_psi_s:                             0.012     0.012   0.0% |
 Hamiltonian:                                7.478     0.110   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.030     0.030   0.0% |
  Communicate:                               0.059     0.059   0.0% |
  New Kinetic Energy:                        0.000     0.000   0.0% |
  Poisson:                                   0.003     0.003   0.0% |
  XC 3D grid:                                7.275     7.275   0.6% |
 Orthonormalize:                             0.006     0.000   0.0% |
  Orthonormalize:                            0.006     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.003     0.003   0.0% |
   projections:                              0.002     0.002   0.0% |
   rotate_psi_s:                             0.000     0.000   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.136     7.136   0.6% |
-------------------------------------------------------------------
Total:                                              1165.286 100.0%

Memory usage: 1.67 GiB
Date: Sun Oct 22 13:07:27 2023
