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

User:   aes38@compute-85
Date:   Wed Aug 23 07:29:12 2023
Arch:   x86_64
Pid:    504670
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicreal/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/Real/fifthext/mixed.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: 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: {interpolation: 3,
         name: fd,
         nn: 3}
  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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -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: 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 

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: 144*144*136 grid
  Fine grid: 288*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 288*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: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 335.40 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 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: 4
Number of atomic orbitals: 49
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': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: PM,
                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: True,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -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.)

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: PZ-SIC
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 335.40 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 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: 4
Number of atomic orbitals: 49
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
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   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   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 07:45:15    -9.243948  +0.06  -3.83    +0.0000
iter:   2 07:51:53    -9.333325  -0.68  -5.84c   +0.0000
iter:   3 07:56:08    -9.335843  -0.16  -3.80    -0.0000
iter:   4 07:59:30    -9.340567  -0.44  -4.19c   -0.0000
iter:   5 08:03:48    -9.334589  +0.32  -4.88c   -0.0000
iter:   6 08:08:02    -9.340649  +0.07  -4.54c   -0.0000
iter:   7 08:10:46    -9.345804  -0.53  -4.89c   -0.0000
iter:   8 08:15:39    -9.347653  -1.24  -4.74c   -0.0000
iter:   9 08:17:46    -9.346930c -0.61  -4.87c   -0.0000
iter:  10 08:36:20    -9.347977c -1.34  -4.75c   -0.0000
iter:  11 08:38:06    -9.348124c -1.36  -4.58c   -0.0000
iter:  12 08:39:40    -9.347554c -0.74  -4.73c   -0.0000
iter:  13 08:41:01    -9.348331c -2.16  -4.83c   -0.0000
iter:  14 08:42:22    -9.348371c -2.91  -4.82c   -0.0000
iter:  15 08:43:58    -9.348354c -2.07  -4.51c   -0.0000
iter:  16 08:45:23    -9.348307c -1.70  -4.42c   -0.0000
iter:  17 08:46:47    -9.348365c -2.10  -4.67c   -0.0000
iter:  18 08:48:11    -9.348405c -3.65  -5.03c   -0.0000
iter:  19 08:48:58    -9.348407c -3.96  -4.58c   -0.0000
iter:  20 08:50:00    -9.348406c -3.16  -4.68c   -0.0000
iter:  21 08:50:45    -9.348387c -2.25  -4.35c   -0.0000
iter:  22 08:51:30    -9.348409c -4.10  -4.80c   -0.0000
iter:  23 08:52:15    -9.348410c -4.96  -5.22c   -0.0000
iter:  24 08:53:00    -9.348410c -4.22  -4.66c   -0.0000
iter:  25 08:53:46    -9.348409c -3.81  -4.91c   -0.0000
iter:  26 08:54:31    -9.348410c -5.06  -5.03c   -0.0000
iter:  27 08:55:16    -9.348410c -5.56  -5.21c   -0.0000
iter:  28 08:56:00    -9.348410c -4.72  -5.00c   -0.0000
iter:  29 08:56:45    -9.348410c -4.30  -5.12c   -0.0000
iter:  30 08:57:28    -9.348410c -5.24  -5.67c   -0.0000
iter:  31 08:58:13    -9.348410c -5.43  -5.31c   -0.0000
iter:  32 08:58:57    -9.348410c -5.11  -5.32c   -0.0000
iter:  33 08:59:41    -9.348410c -4.36  -4.94c   -0.0000
iter:  34 09:00:24    -9.348411c -4.76  -4.95c   -0.0000
iter:  35 09:01:09    -9.348411c -5.55  -5.35c   -0.0000
iter:  36 09:02:16    -9.348411c -4.98  -4.53c   -0.0000
iter:  37 09:03:03    -9.348411c -4.79  -4.73c   -0.0000
iter:  38 09:04:07    -9.348411c -4.30  -4.62c   -0.0000
iter:  39 09:05:32    -9.348411c -4.09  -4.78c   -0.0000
iter:  40 09:06:18    -9.348411c -5.07  -4.75c   -0.0000
iter:  41 09:07:21    -9.348411c -4.67  -4.60c   -0.0000
iter:  42 09:08:44    -9.348411c -4.07  -4.60c   -0.0000
iter:  43 09:09:28    -9.348411c -3.60  -4.74c   -0.0000
iter:  44 09:10:34    -9.348411c -4.16  -4.60c   -0.0000
iter:  45 09:11:19    -9.348412c -5.28  -4.97c   -0.0000
iter:  46 09:12:43    -9.348412c -5.03  -5.20c   -0.0000
iter:  47 09:13:47    -9.348412c -4.49  -4.57c   -0.0000
iter:  48 09:15:22    -9.348411c -3.84  -4.41c   -0.0000
iter:  49 09:16:43    -9.348411c -3.65  -4.84c   -0.0000
iter:  50 09:18:16    -9.348412c -4.64  -4.56c   -0.0000
iter:  51 09:19:03    -9.348412c -5.75  -5.11c   -0.0000
iter:  52 09:19:48    -9.348412c -5.31  -5.19c   -0.0000
iter:  53 09:20:33    -9.348412c -5.86  -5.15c   -0.0000
iter:  54 09:21:19    -9.348412c -5.88  -5.56c   -0.0000
iter:  55 09:22:03    -9.348412c -5.90  -5.40c   -0.0000
iter:  56 09:22:47    -9.348412c -5.37  -5.46c   -0.0000
iter:  57 09:23:33    -9.348412c -5.69  -5.57c   -0.0000
iter:  58 09:24:18    -9.348412c -5.24  -5.20c   -0.0000
iter:  59 09:25:23    -9.348412c -5.87  -4.64c   -0.0000
iter:  60 09:26:09    -9.348412c -5.58  -5.48c   -0.0000
iter:  61 09:26:55    -9.348412c -3.91  -5.11c   -0.0000
iter:  62 09:27:39    -9.348412c -6.31  -5.68c   -0.0000
iter:  63 09:28:24    -9.348412c -7.44c -6.11c   -0.0000

Occupied states converged after 262 KS and 365 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  09:28:33  -13.512438     2.3e+00
iter:   2  09:28:43  -13.562626     1.2e+02
iter:   3  09:28:54  -12.527434     3.3e+03
iter:   4  09:29:06  -13.602490     4.8e+01
iter:   5  09:29:17  -13.627674     7.9e+00
iter:   6  09:29:28  -13.627783     2.9e+01
iter:   7  09:29:40  -13.583319     1.3e+02
iter:   8  09:29:51  -13.125049     1.5e+03
iter:   9  09:30:02  -13.607708     5.1e+01
iter:  10  09:30:13  -13.617471     4.2e+01
iter:  11  09:30:24  -13.629578     4.3e+00
iter:  12  09:30:34  -13.039729     1.8e+03
iter:  13  09:30:45  -13.402915     6.6e+02
iter:  14  09:30:57  -13.607040     4.8e+01
iter:  15  09:31:09  -13.622145     6.6e+00
iter:  16  09:31:20  -13.599312     6.8e+01
iter:  17  09:31:32  -13.504781     3.4e+02
iter:  18  09:31:43  -13.602742     1.4e+01
iter:  19  09:31:54  -13.607885     1.4e+00
iter:  20  09:32:05  -13.599951     1.7e+01
iter:  21  09:32:15  -13.550394     1.6e+02
iter:  22  09:32:27  -13.592981     2.5e+01
iter:  23  09:32:38  -13.597952     3.0e+00
iter:  24  09:32:48  -13.578969     5.8e+01
iter:  25  09:32:59  -13.586452     3.2e+01
iter:  26  09:33:10  -13.546809     1.4e+02
iter:  27  09:33:20  -13.575480     4.8e+01
iter:  28  09:33:31  -13.588939     1.0e+01
iter:  29  09:33:41  -13.588779     1.1e+01
iter:  30  09:33:52  -13.584879     1.8e+01
iter:  31  09:34:04  -13.586898     8.4e+00
iter:  32  09:34:14  -13.547342     1.1e+02
iter:  33  09:34:25  -13.552530     8.7e+01
iter:  34  09:34:36  -13.580726     6.1e+00
iter:  35  09:34:46  -13.581711     4.0e+00
iter:  36  09:34:57  -13.573031     2.8e+01
iter:  37  09:35:08  -13.566906     4.1e+01
iter:  38  09:35:19  -13.574788     8.1e+00
iter:  39  09:35:30  -13.575902     2.6e-01
iter:  40  09:35:41  -13.503803     2.0e+02
iter:  41  09:35:52  -13.540561     8.4e+01
iter:  42  09:36:03  -13.567177     7.5e+00
iter:  43  09:36:15  -13.569383     1.8e+00
iter:  44  09:36:26  -13.565955     1.1e+01
iter:  45  09:36:36  -13.548448     5.9e+01
iter:  46  09:36:48  -13.561148     1.3e+01
iter:  47  09:36:59  -13.560969     3.5e+00
iter:  48  09:37:10  -13.402825     4.7e+02
iter:  49  09:37:21  -13.549259     2.1e+01
iter:  50  09:37:31  -13.555774     3.3e-01
iter:  51  09:37:41  -13.548663     1.6e+01
iter:  52  09:37:52  -13.544723     2.1e+01
iter:  53  09:38:03  -13.318090     7.1e+02
iter:  54  09:38:13  -13.541502     1.6e+01
iter:  55  09:38:24  -13.546725     4.9e-01
iter:  56  09:38:36  -13.540766     1.5e+01
iter:  57  09:38:47  -13.537051     2.0e+01
iter:  58  09:38:58  -13.128789     1.3e+03
iter:  59  09:39:08  -13.519351     5.3e+01
iter:  60  09:39:19  -13.535730     1.4e+00
iter:  61  09:39:30  -13.524999     2.4e+01
iter:  62  09:39:41  -13.521743     2.0e+01
iter:  63  09:39:51  -13.407253     3.4e+02
iter:  64  09:40:02  -13.516450     7.4e+00
iter:  65  09:40:13  -13.519125     8.2e-01
iter:  66  09:40:25  -13.515800     4.2e+00
iter:  67  09:40:36  -13.498477     4.7e+01
iter:  68  09:40:48  -13.498467     2.8e+01
iter:  69  09:40:59  -13.507551     1.3e+00
iter:  70  09:41:11  -13.506498     3.2e+00
iter:  71  09:41:20  -13.503111     8.1e+00
iter:  72  09:41:31  -13.453832     1.4e+02
iter:  73  09:41:42  -13.496846     4.3e+00
iter:  74  09:41:53  -13.492714     1.0e+01
iter:  75  09:42:04  -13.484364     2.2e+01
iter:  76  09:42:14  -13.424256     1.8e+02
iter:  77  09:42:26  -13.479613     5.1e+00
iter:  78  09:42:36  -13.481308     5.9e-01
iter:  79  09:42:48  -13.478678     5.2e+00
iter:  80  09:42:59  -13.470098     2.4e+01
iter:  81  09:43:10  -13.464784     2.4e+01
iter:  82  09:43:22  -13.470688     1.6e+00
iter:  83  09:43:34  -13.465874     1.0e+01
iter:  84  09:43:45  -13.460438     1.1e+01
iter:  85  09:43:56  -13.442067     4.4e+01
iter:  86  09:44:06  -13.450851     1.6e+00
iter:  87  09:44:18  -13.450373     5.8e-01
iter:  88  09:44:30  -13.447358     2.6e+00
iter:  89  09:44:40  -13.432280     3.5e+01
iter:  90  09:44:51  -13.442342     1.5e+00
iter:  91  09:45:03  -13.440991     1.6e+00
iter:  92  09:45:14  -13.438790     2.3e+00
iter:  93  09:45:25  -13.416842     5.5e+01
iter:  94  09:45:36  -13.433763     1.8e+00
iter:  95  09:45:47  -13.434036     9.1e-02
iter:  96  09:45:57  -13.432038     2.0e+00
iter:  97  09:46:09  -13.429524     4.1e+00
iter:  98  09:46:20  -13.417287     3.0e+01
iter:  99  09:46:31  -13.426891     1.5e-01
iter: 100  09:46:41  -13.426806     2.8e-01
iter: 101  09:46:52  -13.424884     1.9e+00
iter: 102  09:47:01  -13.423453     1.2e+00
iter: 103  09:47:12  -13.421392     8.2e-01
iter: 104  09:47:24  -13.420874     3.4e-02
iter: 105  09:47:36  -13.416589     3.9e+00
iter: 106  09:47:46  -13.415079     5.4e+00
iter: 107  09:47:57  -13.416626     1.4e+00
iter: 108  09:48:08  -13.416575     3.6e-01
iter: 109  09:48:18  -13.416072     3.2e-01
iter: 110  09:48:29  -13.407579     1.9e+01
iter: 111  09:48:41  -13.413145     1.2e+00
iter: 112  09:48:53  -13.412973     2.1e-01
iter: 113  09:49:04  -13.411791     9.8e-01
iter: 114  09:49:16  -13.408863     5.8e+00
iter: 115  09:49:27  -13.408525     2.7e+00
iter: 116  09:49:38  -13.409341     2.0e-01
iter: 117  09:49:50  -13.409059     6.5e-01
iter: 118  09:50:01  -13.408117     1.0e+00
iter: 119  09:50:12  -13.406747     2.1e+00
iter: 120  09:50:24  -13.407133     7.9e-02
iter: 121  09:50:35  -13.406796     4.5e-02
iter: 122  09:50:47  -13.406078     2.9e-01
iter: 123  09:50:58  -13.404616     1.9e+00
iter: 124  09:51:10  -13.404117     6.3e-01
iter: 125  09:51:22  -13.404314     1.8e-02
iter: 126  09:51:33  -13.404126     1.2e-01
iter: 127  09:51:45  -13.403826     1.0e-01
iter: 128  09:51:55  -13.402709     1.8e+00
iter: 129  09:52:06  -13.403356     1.9e-02
iter: 130  09:52:18  -13.403323     2.1e-02
iter: 131  09:52:29  -13.403055     9.9e-02
iter: 132  09:52:41  -13.401969     2.2e+00
iter: 133  09:52:52  -13.402332     2.3e-01
iter: 134  09:53:03  -13.402062     8.7e-02
iter: 135  09:53:15  -13.401646     2.7e-01
iter: 136  09:53:27  -13.400365     2.3e+00
iter: 137  09:53:38  -13.400801     1.2e-01
iter: 138  09:53:49  -13.400806     8.1e-03
iter: 139  09:53:59  -13.400695     5.5e-02
iter: 140  09:54:09  -13.400305     7.1e-01
iter: 141  09:54:20  -13.400374     1.1e-01
iter: 142  09:54:32  -13.400296     1.7e-02
iter: 143  09:54:43  -13.400144     9.2e-02
iter: 144  09:54:54  -13.399677     7.8e-01
iter: 145  09:55:06  -13.399696     1.4e-01
iter: 146  09:55:17  -13.399656     7.5e-03
iter: 147  09:55:29  -13.399590     4.5e-02
iter: 148  09:55:39  -13.399407     8.0e-02
iter: 149  09:55:51  -13.399174     2.7e-01
iter: 150  09:56:02  -13.399285     9.1e-03
iter: 151  09:56:13  -13.399262     2.2e-02
iter: 152  09:56:24  -13.399167     7.1e-02
iter: 153  09:56:35  -13.398372     1.9e+00
iter: 154  09:56:46  -13.398941     6.5e-02
iter: 155  09:56:58  -13.398916     9.1e-03
iter: 156  09:57:09  -13.398758     1.2e-01
iter: 157  09:57:21  -13.398640     1.0e-01
iter: 158  09:57:33  -13.397840     1.8e+00
iter: 159  09:57:45  -13.398501     8.5e-03
iter: 160  09:57:56  -13.398507     7.7e-04
iter: 161  09:58:07  -13.398447     2.8e-02
iter: 162  09:58:19  -13.398392     2.3e-02
iter: 163  09:58:30  -13.397933     9.9e-01
iter: 164  09:58:42  -13.398285     3.4e-03
iter: 165  09:58:52  -13.398286     2.5e-04

Unoccupied orbitals converged after 165 iterations

Converged after 63 iterations.

Dipole moment: (-0.326404, 0.185138, 0.259964) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.398683)
   1 H  ( 0.000000,  0.000000, -0.004746)
   2 H  ( 0.000000,  0.000000, -0.003657)
   3 H  ( 0.000000,  0.000000, -0.004323)

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

Kinetic:        +10.277795
Potential:      -10.427720
External:        +0.000000
XC:             -11.790483
Entropy (-ST):   +0.000000
Local:           +0.236296
SIC:             +2.355700
--------------------------
Free energy:     -9.348412
Extrapolated:    -9.348412

Spin contamination: 0.969424 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.84423    1.00000    -36.10623    1.00000
    1    -24.09534    1.00000    -24.32778    1.00000
    2    -24.05419    1.00000    -24.12942    1.00000
    3     -2.75402    1.00000    -21.60226    1.00000
    4    -10.96325    0.00000     -2.73339    0.00000
    5     -3.17743    0.00000     -0.95098    0.00000
    6     -1.51347    0.00000     -0.60930    0.00000
    7     -0.90464    0.00000     -0.13287    0.00000
    8     -0.63847    0.00000      0.35182    0.00000
    9     -0.52454    0.00000      0.40489    0.00000
   10     -0.42400    0.00000      0.52065    0.00000
   11     -0.24679    0.00000      0.68753    0.00000
   12     -0.07812    0.00000      0.69862    0.00000
   13     -0.03374    0.00000      0.74776    0.00000

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

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    2    -27.63464    1.00000    2    -27.59120    1.00000
    0    -27.63127    1.00000    0    -27.52877    1.00000
    1    -27.57601    1.00000    3    -27.41587    1.00000
    4    -10.72808    0.00000    1    -23.62985    1.00000
    5     -3.16071    0.00000    4     -2.67021    0.00000
    3     -2.90585    1.00000    6     -0.25790    0.00000
   13     -0.90010    0.00000    5     -0.24089    0.00000
   11     -0.89755    0.00000    7     -0.04668    0.00000
    6     -0.65685    0.00000   12     -0.04506    0.00000
    8     -0.63914    0.00000   11      0.14671    0.00000
    9     -0.48278    0.00000   10      0.38698    0.00000
   12     -0.40307    0.00000   13      0.52682    0.00000
    7     -0.32735    0.00000    9      0.53622    0.00000
   10     -0.30883    0.00000    8      0.64871    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.917293 -11.145912  -0.228619    1.000  1.000
band:   1   11.067545 -11.299581  -0.232036    1.000  1.000
band:   2   10.918784 -11.142948  -0.224165    1.000  1.000
band:   3    2.076189  -2.471865  -0.395676    1.000  1.000
---------------------------------------------------------
Total       34.979811 -36.060307  -1.080496


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.798237 -11.075624  -0.277387    1.000  1.000
band:   1   11.162377 -11.611654  -0.449277    1.000  1.000
band:   2   10.811097 -11.084281  -0.273184    1.000  1.000
band:   3   10.830470 -11.105826  -0.275356    1.000  1.000
---------------------------------------------------------
Total       43.602180 -44.877384  -1.275205


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.393     0.393   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.910     0.019   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:                                0.136     0.136   0.0% |
 Hartree integrate/restrict:                 0.148     0.148   0.0% |
 Poisson:                                    0.696     0.027   0.0% |
  Communicate from 1D:                       0.112     0.112   0.0% |
  Communicate from 2D:                       0.102     0.102   0.0% |
  Communicate to 1D:                         0.114     0.114   0.0% |
  Communicate to 2D:                         0.140     0.140   0.0% |
  FFT 1D:                                    0.071     0.071   0.0% |
  FFT 2D:                                    0.130     0.130   0.0% |
 XC 3D grid:                                 2.901     2.901   0.0% |
 vbar:                                       0.010     0.010   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                8986.409     6.957   0.1% |
 Apply hamiltonian:                          1.551     1.551   0.0% |
 Direct Minimisation step:                8924.229   223.132   2.5% ||
  Get Search Direction:                   2232.131  2232.131  24.7% |---------|
  Gradient unoccupied orbitals:            244.504    48.812   0.5% |
   Apply hamiltonian:                      173.915   173.915   1.9% ||
   Orthonormalize:                          21.776     0.120   0.0% |
    calc_s_matrix:                           3.249     3.249   0.0% |
    inverse-cholesky:                       13.079    13.079   0.1% |
    projections:                             0.037     0.037   0.0% |
    rotate_psi_s:                            5.291     5.291   0.1% |
  Inner loop:                             6215.739    57.913   0.6% |
   Density:                                  0.901     0.000   0.0% |
    Atomic density matrices:                 0.100     0.100   0.0% |
    Mix:                                     0.703     0.703   0.0% |
    Multipole moments:                       0.048     0.048   0.0% |
    Pseudo density:                          0.050     0.050   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                  4926.969     5.804   0.1% |
    KS e/g grid calculations:              389.514     2.578   0.0% |
     Apply hamiltonian:                    386.936   386.936   4.3% |-|
    SIC e/g grid calculations:            4503.003     7.097   0.1% |
     Get Pseudo Potential:                4071.408  4071.408  45.1% |-----------------|
     PAW:                                  424.499   424.499   4.7% |-|
    Unitary gradients:                      28.648    28.648   0.3% |
   Hamiltonian:                              9.200     0.003   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.321     0.321   0.0% |
    Hartree integrate/restrict:              0.262     0.262   0.0% |
    New Kinetic Energy:                      1.187     1.187   0.0% |
    Poisson:                                 1.216     0.083   0.0% |
     Communicate from 1D:                    0.233     0.233   0.0% |
     Communicate from 2D:                    0.158     0.158   0.0% |
     Communicate to 1D:                      0.176     0.176   0.0% |
     Communicate to 2D:                      0.183     0.183   0.0% |
     FFT 1D:                                 0.137     0.137   0.0% |
     FFT 2D:                                 0.246     0.246   0.0% |
    XC 3D grid:                              6.166     6.166   0.1% |
    vbar:                                    0.043     0.043   0.0% |
   Unitary matrix:                           0.232     0.232   0.0% |
   Update Kohn-Sham energy:               1220.523     0.013   0.0% |
    Density:                                98.146     0.009   0.0% |
     Atomic density matrices:               11.241    11.241   0.1% |
     Mix:                                   75.419    75.419   0.8% |
     Multipole moments:                      4.863     4.863   0.1% |
     Pseudo density:                         6.614     6.607   0.1% |
      Symmetrize density:                    0.008     0.008   0.0% |
    Hamiltonian:                          1122.364     0.749   0.0% |
     Atomic:                                 0.235     0.233   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.138     0.138   0.0% |
     Communicate:                           40.613    40.613   0.4% |
     Hartree integrate/restrict:            36.322    36.322   0.4% |
     New Kinetic Energy:                   122.449   122.449   1.4% ||
     Poisson:                              148.540    12.067   0.1% |
      Communicate from 1D:                  22.995    22.995   0.3% |
      Communicate from 2D:                  23.961    23.961   0.3% |
      Communicate to 1D:                    20.389    20.389   0.2% |
      Communicate to 2D:                    24.763    24.763   0.3% |
      FFT 1D:                               13.573    13.573   0.2% |
      FFT 2D:                               30.790    30.790   0.3% |
     XC 3D grid:                           770.611   770.611   8.5% |--|
     vbar:                                   2.706     2.706   0.0% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                            8.724     0.062   0.0% |
   calc_s_matrix:                            1.499     1.499   0.0% |
   inverse-cholesky:                         4.935     4.935   0.1% |
   projections:                              0.010     0.010   0.0% |
   rotate_psi_s:                             2.218     2.218   0.0% |
 Initial Localization:                       9.821     9.821   0.1% |
 Inner loop:                                31.590     0.572   0.0% |
  Energy and gradients:                     26.494     0.028   0.0% |
   KS e/g grid calculations:                 1.384     0.004   0.0% |
    Apply hamiltonian:                       1.380     1.380   0.0% |
   SIC e/g grid calculations:               24.925     0.022   0.0% |
    Get Pseudo Potential:                   22.587    22.587   0.3% |
    PAW:                                     2.316     2.316   0.0% |
   Unitary gradients:                        0.157     0.157   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   4.523     0.000   0.0% |
   Density:                                  0.392     0.000   0.0% |
    Atomic density matrices:                 0.045     0.045   0.0% |
    Mix:                                     0.312     0.312   0.0% |
    Multipole moments:                       0.011     0.011   0.0% |
    Pseudo density:                          0.024     0.024   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              4.131     0.003   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.147     0.147   0.0% |
    Hartree integrate/restrict:              0.126     0.126   0.0% |
    New Kinetic Energy:                      0.448     0.448   0.0% |
    Poisson:                                 0.532     0.011   0.0% |
     Communicate from 1D:                    0.080     0.080   0.0% |
     Communicate from 2D:                    0.080     0.080   0.0% |
     Communicate to 1D:                      0.086     0.086   0.0% |
     Communicate to 2D:                      0.100     0.100   0.0% |
     FFT 1D:                                 0.049     0.049   0.0% |
     FFT 2D:                                 0.127     0.127   0.0% |
    XC 3D grid:                              2.853     2.853   0.0% |
    vbar:                                    0.022     0.022   0.0% |
 Orthonormalize:                             0.139     0.000   0.0% |
  Orthonormalize:                            0.139     0.000   0.0% |
   calc_s_matrix:                            0.017     0.017   0.0% |
   inverse-cholesky:                         0.084     0.084   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.038     0.038   0.0% |
 SIC e/g grid calculations:                 12.122     0.030   0.0% |
  Get Pseudo Potential:                     10.893    10.893   0.1% |
  PAW:                                       1.199     1.199   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      38.754    38.754   0.4% |
-------------------------------------------------------------------
Total:                                              9029.468 100.0%

Memory usage: 1.19 GiB
Date: Wed Aug 23 09:59:41 2023
