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

User:   aes38@compute-46
Date:   Sun Oct 22 12:48:01 2023
Arch:   x86_64
Pid:    1252064
CWD:    /users/home/aes38/Rydberg/new/ammonia/SCAN/thirdext
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/ammonia/pw/thirdext/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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 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: -1519.191991  # 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: 314827 (reduced to 157414)
  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: 147*144*140 grid
  Fine grid: 294*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 294*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: 1208.26 MiB
  Calculator: 91.88 MiB
    Density: 23.18 MiB
      Arrays: 12.45 MiB
      Localized functions: 10.73 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.51 MiB
      Arrays: 9.25 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.26 MiB
    Wavefunctions: 59.20 MiB
      Arrays psit_nG: 1.05 MiB
      Eigensolver: 0.19 MiB
      Projections: 0.00 MiB
      Projectors: 0.32 MiB
      PW-descriptor: 57.64 MiB

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

Number of atoms: 4
Number of atomic orbitals: 28
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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 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: -1519.191991  # 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 294*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: 1208.26 MiB
  Calculator: 92.95 MiB
    Density: 23.18 MiB
      Arrays: 12.45 MiB
      Localized functions: 10.73 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.58 MiB
      Arrays: 9.25 MiB
      XC: 1.07 MiB
      Poisson: 0.00 MiB
      vbar: 0.26 MiB
    Wavefunctions: 59.20 MiB
      Arrays psit_nG: 1.05 MiB
      Eigensolver: 0.19 MiB
      Projections: 0.00 MiB
      Projectors: 0.32 MiB
      PW-descriptor: 57.64 MiB

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

Number of atoms: 4
Number of atomic orbitals: 28
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
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
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    /         |                                                    |  
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  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   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    21.623849    0.000000    0.000000   147     0.1471
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   140     0.1456

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1471

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 12:50:06   -12.770489  -1.00  -4.30c   +0.0000           3
iter:   2 12:50:42   -12.775964  -2.13  -4.27c   -0.0000           3
iter:   3 12:51:06   -12.776535  -2.34  -4.27c   -0.0000           2
iter:   4 12:51:30   -12.776765c -2.55  -4.42c   -0.0000           2
iter:   5 12:51:54   -12.776901c -3.07  -4.41c   -0.0000           2
iter:   6 12:52:18   -12.776923c -3.18  -4.36c   -0.0000           2
iter:   7 12:52:41   -12.776953c -3.42  -4.65c   -0.0000           2
iter:   8 12:53:05   -12.776970c -3.67  -4.69c   -0.0000           2
iter:   9 12:53:29   -12.776980c -3.88  -4.59c   -0.0000           2
iter:  10 12:53:53   -12.776986c -4.39  -4.81c   -0.0000           2
iter:  11 12:54:05   -12.776989c -4.82  -4.47c   -0.0000           1
iter:  12 12:54:17   -12.776990c -4.95  -4.36c   -0.0000           1
iter:  13 12:54:29   -12.776991c -5.00  -4.23c   -0.0000           1
iter:  14 12:54:41   -12.776991c -4.91  -4.11c   -0.0000           1
iter:  15 12:54:53   -12.776991c -5.23  -5.11c   -0.0000           1
iter:  16 12:55:05   -12.776991c -5.50  -5.05c   -0.0000           1
iter:  17 12:55:17   -12.776991c -5.64  -4.75c   -0.0000           1
iter:  18 12:55:29   -12.776991c -5.48  -4.72c   -0.0000           1
iter:  19 12:55:41   -12.776991c -5.70  -5.39c   -0.0000           1
iter:  20 12:55:53   -12.776991c -5.96  -5.43c   -0.0000           1
iter:  21 12:56:05   -12.776991c -5.88  -5.23c   -0.0000           1
iter:  22 12:56:18   -12.776991c -5.76  -5.16c   -0.0000           1
iter:  23 12:56:30   -12.776991c -5.48  -4.99c   -0.0000           1
iter:  24 12:56:54   -12.776991c -5.20  -4.39c   -0.0000           2
iter:  25 12:57:06   -12.776991c -5.39  -4.86c   -0.0000           1
iter:  26 12:57:18   -12.776991c -5.46  -4.81c   -0.0000           1
iter:  27 12:57:30   -12.776991c -5.42  -4.86c   -0.0000           1
iter:  28 12:57:54   -12.776991c -4.85  -4.31c   -0.0000           2
iter:  29 12:58:18   -12.776990c -4.28  -4.14c   -0.0000           2
iter:  30 12:58:54   -12.776987c -3.79  -3.76    -0.0000           3
iter:  31 12:59:30   -12.776990c -4.32  -3.90    -0.0000           3
iter:  32 12:59:54   -12.776991c -5.03  -4.48c   -0.0000           2
iter:  33 13:00:18   -12.776990c -4.50  -4.12c   -0.0000           2
iter:  34 13:01:18   -12.776915c -2.63  -3.60    -0.0000           5
iter:  35 13:02:18   -12.776989c -4.23  -3.72    -0.0000           5
iter:  36 13:02:42   -12.776991c -4.60  -4.10c   -0.0000           2
iter:  37 13:03:18   -12.776987c -3.85  -3.57    -0.0000           3
iter:  38 13:03:54   -12.776991c -4.40  -3.81    -0.0000           3
iter:  39 13:04:06   -12.776991c -5.40  -4.54c   -0.0000           1
iter:  40 13:04:18   -12.776991c -5.20  -4.37c   -0.0000           1
iter:  41 13:05:18   -12.776983c -3.69  -2.87    -0.0000           5
iter:  42 13:05:54   -12.776991c -5.45  -3.58    -0.0000           3
iter:  43 13:06:06   -12.776991c -5.24  -4.89c   -0.0000           1
iter:  44 13:06:18   -12.776991c -5.55  -4.96c   -0.0000           1
iter:  45 13:06:42   -12.776991c -5.91  -4.61c   -0.0000           2
iter:  46 13:06:54   -12.776992c -5.69  -4.64c   -0.0000           1
iter:  47 13:07:18   -12.776991c -4.78  -4.14c   -0.0000           2
iter:  48 13:08:06   -12.776957c -2.98  -4.32c   -0.0000           4
iter:  49 13:08:54   -12.776990c -4.37  -4.35c   -0.0000           4
iter:  50 13:09:19   -12.776991c -4.82  -4.60c   -0.0000           2
iter:  51 13:10:07   -12.776983c -3.64  -4.71c   -0.0000           4
iter:  52 13:10:55   -12.776991c -5.70  -4.81c   -0.0000           4
iter:  53 13:11:07   -12.776991c -5.56  -4.72c   -0.0000           1
iter:  54 13:11:31   -12.776991c -5.14  -4.41c   +0.0000           2
iter:  55 13:12:19   -12.776976c -3.30  -4.30c   +0.0000           4
iter:  56 13:13:07   -12.776991c -4.69  -4.53c   +0.0000           4
iter:  57 13:13:31   -12.776991c -5.12  -4.63c   +0.0000           2
iter:  58 13:13:43   -12.776991c -5.68  -4.50c   +0.0000           1
iter:  59 13:14:30   -12.776988c -3.99  -4.54c   +0.0000           4
iter:  60 13:14:55   -12.776991c -4.54  -4.09c   +0.0000           2
iter:  61 13:15:55   -12.775715c -1.43  -3.37    +0.0000           5
iter:  62 13:16:55   -12.776990c -4.41  -3.36    +0.0000           5
iter:  63 13:17:42   -12.776991c -5.53  -4.79c   +0.0000           4
iter:  64 13:18:07   -12.776991c -5.88  -4.54c   +0.0000           2
iter:  65 13:18:54   -12.776948c -2.83  -4.03c   +0.0000           4
iter:  66 13:19:42   -12.776991c -4.96  -4.06c   +0.0000           4
iter:  67 13:20:19   -12.776990c -4.29  -4.24c   +0.0000           3
iter:  68 13:20:43   -12.776991c -5.20  -5.11c   +0.0000           2
iter:  69 13:21:07   -12.776991c -5.32  -4.40c   +0.0000           2
iter:  70 13:21:43   -12.776991c -4.82  -4.12c   +0.0000           3
iter:  71 13:22:07   -12.776992c -5.45  -4.40c   +0.0000           2
iter:  72 13:22:55   -12.776985c -3.72  -4.30c   +0.0000           4
iter:  73 13:23:43   -12.776991c -5.30  -4.36c   +0.0000           4
iter:  74 13:23:54   -12.776991c -5.43  -4.59c   +0.0000           1
iter:  75 13:24:19   -12.776991c -5.22  -4.41c   +0.0000           2
iter:  76 13:24:55   -12.776990c -4.24  -4.06c   +0.0000           3
iter:  77 13:25:19   -12.776991c -4.82  -4.32c   +0.0000           2
iter:  78 13:26:43   -12.701066  +0.38  -3.80    +0.0000           7
iter:  79 13:27:55   -12.776586  -1.86  -3.29    +0.0000           6
iter:  80 13:29:07   -12.756613  -0.17  -3.47    +0.0000           6
iter:  81 13:30:19   -12.776983  -3.60  -3.15    +0.0000           6
iter:  82 13:31:07   -12.776991  -4.76  -4.04c   +0.0000           4
iter:  83 13:31:31   -12.776991c -5.58  -4.41c   +0.0000           2
iter:  84 13:32:19   -12.776959c -2.97  -3.82    +0.0000           4
iter:  85 13:33:07   -12.776991c -4.62  -3.90    +0.0000           4
iter:  86 13:33:31   -12.776991c -5.15  -4.55c   +0.0000           2
iter:  87 13:34:19   -12.776977c -3.31  -3.96    +0.0000           4
iter:  88 13:35:07   -12.776991c -5.42  -3.98    +0.0000           4
iter:  89 13:35:19   -12.776991c -5.68  -5.25c   +0.0000           1
iter:  90 13:35:43   -12.776991c -5.26  -5.20c   +0.0000           2
iter:  91 13:35:55   -12.776991c -5.67  -5.23c   +0.0000           1
iter:  92 13:36:19   -12.776991c -5.77  -5.32c   +0.0000           2
iter:  93 13:36:31   -12.776991c -5.85  -5.38c   +0.0000           1
iter:  94 13:36:43   -12.776991c -6.05c -5.36c   +0.0000           1

Occupied states converged after 242 e/g evaluations
Unoccupied states are not converged.

Converged after 94 iterations.

Dipole moment: (-0.398223, -0.231219, 0.308340) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.402517)
   1 H  ( 0.000000,  0.000000,  0.003325)
   2 H  ( 0.000000,  0.000000,  0.003385)
   3 H  ( 0.000000,  0.000000, -0.000796)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +14.743221
Potential:      -13.898414
External:        +0.000000
XC:             -13.605750
Entropy (-ST):   +0.000000
Local:           -0.016048
SIC:             +0.000000
--------------------------
Free energy:    -12.776991
Extrapolated:   -12.776991

Spin contamination: 0.967629 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.99448    1.00000    -28.51843    1.00000
    1    -16.71482    1.00000    -17.16591    1.00000
    2    -16.63476    1.00000    -16.84211    1.00000
    3     -9.40576    0.00000    -14.49305    1.00000
    4     -2.36319    0.00000     -1.62526    0.00000
    5     -1.53975    1.00000     -0.36146    0.00000
    6     -0.50185    0.00000     -0.14417    0.00000
    7     -0.02026    0.00000      0.00424    0.00000
    8      0.09722    0.00000      0.13497    0.00000
    9      0.25706    0.00000      0.29016    0.00000
   10      0.30485    0.00000      0.32707    0.00000
   11      0.39800    0.00000      0.42059    0.00000
   12      0.40189    0.00000      0.42822    0.00000
   13      0.48935    0.00000      0.52948    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.144     2.144   0.1% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 7.360     0.120   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.043     0.043   0.0% |
 Communicate:                                0.164     0.164   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.006     0.006   0.0% |
 XC 3D grid:                                 7.026     7.026   0.2% |
PWDescriptor:                                0.460     0.460   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                2916.038     0.101   0.0% |
 Apply H:                                    1.736     1.736   0.1% |
  HMM T:                                     0.000     0.000   0.0% |
 Density:                                    2.593     0.000   0.0% |
  Atomic density matrices:                   0.010     0.010   0.0% |
  Mix:                                       2.246     2.246   0.1% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.337     0.337   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                2903.929     0.832   0.0% |
  Get Search Direction:                      2.515     2.515   0.1% |
  Inner loop:                             2900.209     1.501   0.1% |
   Energy and gradients:                   419.147     0.087   0.0% |
    Unitary gradients:                       0.328     0.328   0.0% |
    e/g grid calculations:                 418.732     0.863   0.0% |
     Apply H:                              417.868   417.753  14.2% |-----|
      HMM T:                                 0.115     0.115   0.0% |
   Unitary matrix:                           0.069     0.069   0.0% |
   Update Kohn-Sham energy:               2479.492     0.304   0.0% |
    Density:                               629.263     0.005   0.0% |
     Atomic density matrices:                2.247     2.247   0.1% |
     Mix:                                  544.410   544.410  18.5% |------|
     Multipole moments:                      0.067     0.067   0.0% |
     Pseudo density:                        82.534    82.530   2.8% ||
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                          1849.925    31.427   1.1% |
     Atomic:                                 0.046     0.045   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:         10.449    10.449   0.4% |
     Communicate:                           14.563    14.563   0.5% |
     New Kinetic Energy:                     0.123     0.123   0.0% |
     Poisson:                                0.758     0.758   0.0% |
     XC 3D grid:                          1792.559  1792.559  61.1% |-----------------------|
  Orthonormalize:                            0.373     0.019   0.0% |
   calc_s_matrix:                            0.056     0.056   0.0% |
   inverse-cholesky:                         0.036     0.036   0.0% |
   projections:                              0.225     0.225   0.0% |
   rotate_psi_s:                             0.037     0.037   0.0% |
 Hamiltonian:                                7.672     0.129   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.044     0.044   0.0% |
  Communicate:                               0.061     0.061   0.0% |
  New Kinetic Energy:                        0.000     0.000   0.0% |
  Poisson:                                   0.002     0.002   0.0% |
  XC 3D grid:                                7.435     7.435   0.3% |
 Orthonormalize:                             0.005     0.000   0.0% |
  Orthonormalize:                            0.005     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:                                       9.452     9.452   0.3% |
-------------------------------------------------------------------
Total:                                              2935.456 100.0%

Memory usage: 1.83 GiB
Date: Sun Oct 22 13:36:56 2023
