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

User:   aes38@compute-33
Date:   Mon Aug 21 10:27:10 2023
Arch:   x86_64
Pid:    581242
CWD:    /users/home/aes38/Rydberg/new/water/Real/firstext
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 ../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: {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

  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: -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: 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*136 grid
  Fine grid: 264*288*272 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*272 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, 2, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 327.28 MiB
  Calculator: 111.46 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                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}

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

  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: -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.)

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 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 327.28 MiB
  Calculator: 111.46 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

Number of atoms: 3
Number of atomic orbitals: 40
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   132     0.1515
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 10:29:18    -6.684456  +0.64  -5.50c   +0.0000
iter:   2 10:30:07    -7.097710  -0.14  -5.05c   +0.0000
iter:   3 10:30:53    -7.155906  -0.71  -5.14c   +0.0000
iter:   4 10:31:37    -7.195934  -0.90  -5.26c   +0.0000
iter:   5 10:32:22    -7.188028  +0.31  -5.24c   +0.0000
iter:   6 10:33:01    -7.221348  +0.03  -4.87c   +0.0000
iter:   7 10:33:39    -7.227446  -0.56  -5.16c   +0.0000
iter:   8 10:34:12    -7.226704  -0.11  -4.72c   +0.0000
iter:   9 10:34:45    -7.228981c -2.27  -4.80c   +0.0000
iter:  10 10:35:17    -7.229006c -1.64  -4.90c   +0.0000
iter:  11 10:35:50    -7.228905c -1.03  -4.63c   +0.0000
iter:  12 10:36:23    -7.227409c -0.21  -4.83c   +0.0000
iter:  13 10:36:50    -7.229162c -2.05  -4.91c   +0.0000
iter:  14 10:37:16    -7.229192c -3.26  -4.93c   +0.0000
iter:  15 10:37:48    -7.229183c -2.06  -5.17c   +0.0000
iter:  16 10:38:15    -7.229176c -1.93  -5.05c   +0.0000
iter:  17 10:38:34    -7.229210c -4.19  -4.47c   +0.0000
iter:  18 10:38:54    -7.229210c -4.24  -4.92c   +0.0000
iter:  19 10:39:15    -7.229210c -4.20  -4.71c   +0.0000
iter:  20 10:39:36    -7.229209c -3.16  -4.73c   +0.0000
iter:  21 10:39:56    -7.229211c -5.07  -5.38c   +0.0000
iter:  22 10:40:17    -7.229211c -5.37  -5.61c   +0.0000
iter:  23 10:40:37    -7.229211c -5.12  -5.21c   +0.0000
iter:  24 10:40:58    -7.229211c -4.18  -5.25c   +0.0000
iter:  25 10:41:19    -7.229211c -5.91  -5.67c   +0.0000
iter:  26 10:41:40    -7.229211c -7.02  -6.08c   +0.0000
iter:  27 10:42:00    -7.229211c -5.88  -5.71c   +0.0000
iter:  28 10:42:20    -7.229211c -5.58  -5.68c   +0.0000
iter:  29 10:42:41    -7.229211c -5.67  -5.70c   +0.0000
iter:  30 10:43:01    -7.229211c -6.97  -6.37c   +0.0000
iter:  31 10:43:22    -7.229211c -6.54  -6.25c   +0.0000
iter:  32 10:43:41    -7.229211c -6.76  -6.19c   +0.0000
iter:  33 10:44:01    -7.229211c -5.91  -6.18c   +0.0000
iter:  34 10:44:21    -7.229211c -7.57c -6.43c   +0.0000

Occupied states converged after 87 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  10:44:29  -12.612810     2.6e+00
iter:   2  10:44:39  -12.793794     4.1e+00
iter:   3  10:44:50  -12.852140     9.5e+00
iter:   4  10:45:00  -12.871741     6.2e+00
iter:   5  10:45:12  -12.836166     8.4e+01
iter:   6  10:45:23  -12.801784     4.4e+01
iter:   7  10:45:34  -12.803201     3.3e+00
iter:   8  10:45:46  -12.821167     6.0e+00
iter:   9  10:45:57  -12.824436     1.0e+02
iter:  10  10:46:08  -12.875936     6.8e+00
iter:  11  10:46:19  -12.887706     5.5e+00
iter:  12  10:46:31  -12.850319     1.2e+02
iter:  13  10:46:41  -12.893999     1.7e+01
iter:  14  10:46:52  -12.903897     2.0e+00
iter:  15  10:47:03  -12.907343     5.7e-01
iter:  16  10:47:12  -12.906733     2.7e+00
iter:  17  10:47:23  -12.892989     2.8e+01
iter:  18  10:47:35  -12.903101     2.8e+00
iter:  19  10:47:46  -12.905568     2.2e-01
iter:  20  10:47:57  -12.905727     2.9e+00
iter:  21  10:48:08  -12.907937     6.1e-01
iter:  22  10:48:19  -12.901596     1.6e+01
iter:  23  10:48:30  -12.908359     7.0e-02
iter:  24  10:48:40  -12.908542     2.0e-02
iter:  25  10:48:49  -12.908466     7.0e-01
iter:  26  10:49:01  -12.908401     3.6e-01
iter:  27  10:49:11  -12.907180     2.5e+00
iter:  28  10:49:22  -12.908445     3.6e-02
iter:  29  10:49:33  -12.908630     2.7e-02
iter:  30  10:49:44  -12.908833     1.2e-01
iter:  31  10:49:55  -12.908809     1.8e-01
iter:  32  10:50:06  -12.908797     2.1e-02
iter:  33  10:50:16  -12.908805     1.1e-02
iter:  34  10:50:27  -12.908753     5.8e-02
iter:  35  10:50:39  -12.908628     5.6e-01
iter:  36  10:50:48  -12.908775     7.9e-02
iter:  37  10:50:59  -12.908916     3.8e-02
iter:  38  10:51:09  -12.908460     1.1e+00
iter:  39  10:51:20  -12.908835     3.0e-01
iter:  40  10:51:31  -12.909035     9.1e-02
iter:  41  10:51:41  -12.909139     3.3e-02
iter:  42  10:51:52  -12.909118     1.1e-01
iter:  43  10:52:03  -12.909118     9.5e-02
iter:  44  10:52:12  -12.909014     3.6e-01
iter:  45  10:52:24  -12.909159     7.2e-02
iter:  46  10:52:35  -12.909205     9.8e-02
iter:  47  10:52:46  -12.909070     2.0e-01
iter:  48  10:52:57  -12.909183     3.9e-02
iter:  49  10:53:08  -12.909302     4.8e-02
iter:  50  10:53:19  -12.909333     1.7e-01
iter:  51  10:53:30  -12.909419     1.3e-02
iter:  52  10:53:41  -12.909484     1.2e-02
iter:  53  10:53:52  -12.909518     1.1e-02
iter:  54  10:54:03  -12.909250     7.8e-01
iter:  55  10:54:14  -12.909521     5.0e-02
iter:  56  10:54:24  -12.909561     5.3e-03
iter:  57  10:54:35  -12.909551     5.4e-02
iter:  58  10:54:46  -12.909543     7.9e-02
iter:  59  10:54:56  -12.909465     2.2e-01
iter:  60  10:55:07  -12.909561     1.8e-02
iter:  61  10:55:18  -12.909617     6.4e-03
iter:  62  10:55:29  -12.909707     4.4e-03
iter:  63  10:55:39  -12.909681     2.4e-01
iter:  64  10:55:51  -12.909771     2.2e-02
iter:  65  10:56:02  -12.909795     1.0e-02
iter:  66  10:56:14  -12.909803     1.3e-02
iter:  67  10:56:24  -12.909669     3.9e-01
iter:  68  10:56:36  -12.909802     4.0e-02
iter:  69  10:56:47  -12.909832     1.7e-03
iter:  70  10:56:57  -12.909844     1.7e-02
iter:  71  10:57:08  -12.909870     5.8e-02
iter:  72  10:57:19  -12.909906     4.3e-02
iter:  73  10:57:30  -12.909932     4.8e-03
iter:  74  10:57:41  -12.909941     1.3e-02
iter:  75  10:57:52  -12.909960     3.3e-03
iter:  76  10:58:03  -12.909821     3.7e-01
iter:  77  10:58:14  -12.909964     1.1e-02
iter:  78  10:58:26  -12.909970     4.3e-04

Unoccupied orbitals converged after 78 iterations

Converged after 34 iterations.

Dipole moment: (-0.000000, -0.000000, 0.301200) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.596167)
   1 H  ( 0.000000,  0.000000,  0.023267)
   2 H  ( 0.000000,  0.000000,  0.023267)

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

Kinetic:        +18.398393
Potential:      -17.359996
External:        +0.000000
XC:              -8.587244
Entropy (-ST):   +0.000000
Local:           +0.319636
SIC:             +0.000000
--------------------------
Free energy:     -7.229211
Extrapolated:    -7.229211

Spin contamination: 0.928401 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -29.93314    1.00000    -31.24219    1.00000
    1    -17.65331    1.00000    -17.93794    1.00000
    2    -14.05858    1.00000    -14.61249    1.00000
    3    -11.06000    0.00000    -14.55953    1.00000
    4     -2.92115    1.00000     -1.91924    0.00000
    5     -1.23953    0.00000     -0.00015    0.00000
    6     -0.46398    0.00000      0.24264    0.00000
    7     -0.42540    0.00000      0.30446    0.00000
    8     -0.07547    0.00000      0.47239    0.00000
    9      0.15426    0.00000      0.61993    0.00000
   10      0.36341    0.00000      0.76551    0.00000
   11      0.36463    0.00000      0.77375    0.00000
   12      0.42682    0.00000      0.87834    0.00000
   13      0.48707    0.00000      0.93319    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.374     0.374   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.694     0.020   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:                                0.144     0.144   0.0% |
 Hartree integrate/restrict:                 0.184     0.184   0.0% |
 Poisson:                                    0.633     0.064   0.0% |
  Communicate from 1D:                       0.088     0.088   0.0% |
  Communicate from 2D:                       0.105     0.105   0.0% |
  Communicate to 1D:                         0.120     0.120   0.0% |
  Communicate to 2D:                         0.081     0.081   0.0% |
  FFT 1D:                                    0.058     0.058   0.0% |
  FFT 2D:                                    0.117     0.117   0.0% |
 XC 3D grid:                                 2.667     2.667   0.1% |
 vbar:                                       0.044     0.044   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1869.008     4.328   0.2% |
 Apply hamiltonian:                          1.622     1.622   0.1% |
 Direct Minimisation step:                1856.928   108.107   5.7% |-|
  Get Search Direction:                   1090.799  1090.799  57.8% |----------------------|
  Gradient unoccupied orbitals:            111.988    21.914   1.2% |
   Apply hamiltonian:                       79.820    79.820   4.2% |-|
   Orthonormalize:                          10.254     0.065   0.0% |
    calc_s_matrix:                           1.626     1.626   0.1% |
    inverse-cholesky:                        6.279     6.279   0.3% |
    projections:                             0.024     0.024   0.0% |
    rotate_psi_s:                            2.261     2.261   0.1% |
  Inner loop:                              541.425    12.748   0.7% |
   Energy and gradients:                   141.255     0.757   0.0% |
    Unitary gradients:                      11.795    11.795   0.6% |
    e/g grid calculations:                 128.704     0.823   0.0% |
     Apply hamiltonian:                    127.880   127.880   6.8% |--|
   Unitary matrix:                           0.050     0.050   0.0% |
   Update Kohn-Sham energy:                387.372     0.031   0.0% |
    Density:                                32.767     0.003   0.0% |
     Atomic density matrices:                3.879     3.879   0.2% |
     Mix:                                   25.428    25.428   1.3% ||
     Multipole moments:                      1.461     1.461   0.1% |
     Pseudo density:                         1.996     1.994   0.1% |
      Symmetrize density:                    0.002     0.002   0.0% |
    Hamiltonian:                           354.574     0.237   0.0% |
     Atomic:                                 0.022     0.021   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.050     0.050   0.0% |
     Communicate:                           12.873    12.873   0.7% |
     Hartree integrate/restrict:            11.768    11.768   0.6% |
     New Kinetic Energy:                    39.827    39.827   2.1% ||
     Poisson:                               48.625     3.216   0.2% |
      Communicate from 1D:                   7.648     7.648   0.4% |
      Communicate from 2D:                   7.669     7.669   0.4% |
      Communicate to 1D:                     6.702     6.702   0.4% |
      Communicate to 2D:                     8.448     8.448   0.4% |
      FFT 1D:                                4.649     4.649   0.2% |
      FFT 2D:                               10.295    10.295   0.5% |
     XC 3D grid:                           240.364   240.364  12.7% |----|
     vbar:                                   0.808     0.808   0.0% |
  Orthonormalize:                            4.610     0.012   0.0% |
   calc_s_matrix:                            0.691     0.691   0.0% |
   inverse-cholesky:                         2.837     2.837   0.2% |
   projections:                              0.018     0.018   0.0% |
   rotate_psi_s:                             1.051     1.051   0.1% |
 Inner loop:                                 5.998     0.170   0.0% |
  Energy and gradients:                      1.648     0.004   0.0% |
   Unitary gradients:                        0.160     0.160   0.0% |
   e/g grid calculations:                    1.484     0.004   0.0% |
    Apply hamiltonian:                       1.480     1.480   0.1% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   4.179     0.000   0.0% |
   Density:                                  0.432     0.000   0.0% |
    Atomic density matrices:                 0.071     0.071   0.0% |
    Mix:                                     0.312     0.312   0.0% |
    Multipole moments:                       0.025     0.025   0.0% |
    Pseudo density:                          0.023     0.023   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.747     0.002   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:                             0.146     0.146   0.0% |
    Hartree integrate/restrict:              0.114     0.114   0.0% |
    New Kinetic Energy:                      0.460     0.460   0.0% |
    Poisson:                                 0.485     0.034   0.0% |
     Communicate from 1D:                    0.085     0.085   0.0% |
     Communicate from 2D:                    0.086     0.086   0.0% |
     Communicate to 1D:                      0.073     0.073   0.0% |
     Communicate to 2D:                      0.048     0.048   0.0% |
     FFT 1D:                                 0.047     0.047   0.0% |
     FFT 2D:                                 0.111     0.111   0.0% |
    XC 3D grid:                              2.532     2.532   0.1% |
    vbar:                                    0.008     0.008   0.0% |
 Orthonormalize:                             0.132     0.000   0.0% |
  Orthonormalize:                            0.132     0.000   0.0% |
   calc_s_matrix:                            0.027     0.027   0.0% |
   inverse-cholesky:                         0.084     0.084   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.021     0.021   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      13.935    13.935   0.7% |
-------------------------------------------------------------------
Total:                                              1887.012 100.0%

Memory usage: 1.06 GiB
Date: Mon Aug 21 10:58:37 2023
