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

User:   aes38@compute-14
Date:   Sat Oct 21 22:46:56 2023
Arch:   x86_64
Pid:    1707185
CWD:    /users/home/aes38/Rydberg/new/water/SCAN
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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/water/pw/ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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: {ecut: 600.0,
         name: pw}
  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: 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 

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: 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: 1201.57 MiB
  Calculator: 95.05 MiB
    Density: 28.57 MiB
      Arrays: 15.14 MiB
      Localized functions: 13.43 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.57 MiB
      Arrays: 11.25 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.33 MiB
    Wavefunctions: 54.91 MiB
      Arrays psit_nG: 1.32 MiB
      Eigensolver: 0.24 MiB
      Projections: 0.00 MiB
      Projectors: 0.40 MiB
      PW-descriptor: 52.95 MiB

Total number of cores used: 48
Domain decomposition: 3 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: all

... 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.)

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
 

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: 1201.57 MiB
  Calculator: 96.35 MiB
    Density: 28.57 MiB
      Arrays: 15.14 MiB
      Localized functions: 13.43 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.87 MiB
      Arrays: 11.25 MiB
      XC: 1.30 MiB
      Poisson: 0.00 MiB
      vbar: 0.33 MiB
    Wavefunctions: 54.91 MiB
      Arrays psit_nG: 1.32 MiB
      Eigensolver: 0.24 MiB
      Projections: 0.00 MiB
      Projectors: 0.40 MiB
      PW-descriptor: 52.95 MiB

Total number of cores used: 48
Domain decomposition: 3 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: all

... 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
                         energy  eigst   dens
iter:   1 22:47:36   -15.487973  -1.29  -2.35    +0.0000
iter:   2 22:47:48   -15.493099  -1.96  -2.41    +0.0000
iter:   3 22:48:00   -15.494004  -2.40  -2.97    -0.0000
iter:   4 22:48:12   -15.494362c -3.20  -3.44    +0.0000
iter:   5 22:48:24   -15.494445c -3.54  -3.57    +0.0000
iter:   6 22:48:36   -15.494488c -3.98  -3.82    -0.0000
iter:   7 22:48:47   -15.494495c -4.16  -3.91    -0.0000
iter:   8 22:48:59   -15.494503c -5.33  -4.53c   -0.0000
iter:   9 22:49:11   -15.494503c -5.70  -4.99c   +0.0000
iter:  10 22:49:23   -15.494504c -5.93  -4.87c   -0.0000
iter:  11 22:49:35   -15.494504c -5.91  -4.98c   +0.0000
iter:  12 22:49:47   -15.494504c -7.05c -5.40c   -0.0000

Occupied states converged after 13 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  22:49:50   -0.455391     4.7e-01
iter:   2  22:49:52   -0.474335     1.5e-01
iter:   3  22:49:54   -0.488330     7.6e-02
iter:   4  22:49:55   -0.500183     4.3e-02
iter:   5  22:49:57   -0.509907     2.9e-02
iter:   6  22:49:59   -0.518199     1.8e-01
iter:   7  22:50:01   -0.505995     7.4e-01
iter:   8  22:50:02   -0.519342     2.4e-02
iter:   9  22:50:04   -0.520403     1.9e-02
iter:  10  22:50:06   -0.520267     3.2e-02
iter:  11  22:50:08   -0.516870     2.5e-01
iter:  12  22:50:09   -0.521331     6.4e-03
iter:  13  22:50:11   -0.521647     2.4e-03
iter:  14  22:50:13   -0.522070     1.3e-02
iter:  15  22:50:15   -0.522320     1.3e-02
iter:  16  22:50:16   -0.520008     1.2e-01
iter:  17  22:50:18   -0.522458     1.9e-03
iter:  18  22:50:20   -0.522516     3.6e-04

Unoccupied orbitals converged after 18 iterations

Converged after 12 iterations.

Dipole moment: (0.000000, -0.000000, -0.381798) |e|*Ang

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

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

Kinetic:        +15.386560
Potential:      -16.734398
External:        +0.000000
XC:             -14.272094
Entropy (-ST):   +0.000000
Local:           +0.125428
SIC:             +0.000000
--------------------------
Free energy:    -15.494504
Extrapolated:   -15.494504

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.69032    1.00000    -26.69032    1.00000
    1    -13.61214    1.00000    -13.61214    1.00000
    2     -9.73321    1.00000     -9.73321    1.00000
    3     -7.61422    1.00000     -7.61422    1.00000
    4     -0.29116    0.00000     -0.29116    0.00000
    5      0.06848    0.00000      0.06848    0.00000
    6      0.30991    0.00000      0.30990    0.00000
    7      0.33833    0.00000      0.33835    0.00000
    8      0.36193    0.00000      0.36195    0.00000
    9      0.37394    0.00000      0.37394    0.00000
   10      0.37751    0.00000      0.37751    0.00000
   11      0.50035    0.00000      0.50035    0.00000
   12      0.62723    0.00000      0.62723    0.00000
   13      0.68350    0.00000      0.68349    0.00000

Fermi level: -4.08573

Gap: 7.323 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.482     2.482   1.1% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 7.703     0.140   0.1% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.057     0.057   0.0% |
 Communicate:                                0.221     0.221   0.1% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.004     0.004   0.0% |
 XC 3D grid:                                 7.280     7.280   3.3% ||
PWDescriptor:                                0.524     0.524   0.2% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 200.596     0.033   0.0% |
 Apply H:                                    3.399     3.398   1.6% ||
  HMM T:                                     0.002     0.002   0.0% |
 Density:                                    2.491     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.092     2.092   1.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.398     0.398   0.2% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 187.030     0.242   0.1% |
  Apply H:                                  22.021    22.007  10.1% |---|
   HMM T:                                    0.014     0.014   0.0% |
  Density:                                  32.256     0.000   0.0% |
   Atomic density matrices:                  0.012     0.012   0.0% |
   Mix:                                     27.089    27.089  12.4% |----|
   Multipole moments:                        0.001     0.001   0.0% |
   Pseudo density:                           5.154     5.154   2.4% ||
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                      0.799     0.799   0.4% |
  Gradient unoccupied orbitals:             32.606     0.323   0.1% |
   Apply H:                                 32.188    32.168  14.7% |-----|
    HMM T:                                   0.020     0.020   0.0% |
   Orthonormalize:                           0.094     0.004   0.0% |
    calc_s_matrix:                           0.013     0.013   0.0% |
    inverse-cholesky:                        0.005     0.005   0.0% |
    projections:                             0.058     0.058   0.0% |
    rotate_psi_s:                            0.014     0.014   0.0% |
  Hamiltonian:                              99.004     1.885   0.9% |
   Atomic:                                   0.003     0.003   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.738     0.738   0.3% |
   Communicate:                              1.081     1.081   0.5% |
   New Kinetic Energy:                       0.009     0.009   0.0% |
   Poisson:                                  0.052     0.052   0.0% |
   XC 3D grid:                              95.236    95.236  43.6% |----------------|
  Orthonormalize:                            0.071     0.003   0.0% |
   Orthonormalize:                           0.009     0.000   0.0% |
    calc_s_matrix:                           0.001     0.001   0.0% |
    inverse-cholesky:                        0.003     0.003   0.0% |
    projections:                             0.004     0.004   0.0% |
    rotate_psi_s:                            0.001     0.001   0.0% |
   calc_s_matrix:                            0.009     0.009   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.036     0.036   0.0% |
   rotate_psi_s:                             0.010     0.010   0.0% |
  projections:                               0.032     0.032   0.0% |
 Hamiltonian:                                7.640     0.148   0.1% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.054     0.054   0.0% |
  Communicate:                               0.083     0.083   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.004     0.004   0.0% |
  XC 3D grid:                                7.351     7.351   3.4% ||
 projections:                                0.002     0.002   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.072     7.072   3.2% ||
-------------------------------------------------------------------
Total:                                               218.377 100.0%

Memory usage: 1.59 GiB
Date: Sat Oct 21 22:50:34 2023
