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

User:   aes38@compute-85
Date:   Fri Sep 22 15:01:39 2023
Arch:   x86_64
Pid:    1849578
CWD:    /users/home/aes38/Rydberg/new/ammonia/Real/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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: 64
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:
  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 

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: 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: 192.36 MiB
  Calculator: 29.81 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.35 MiB
      Arrays: 8.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

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

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  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: False,
                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:
  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: 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.)

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: 249.64 MiB
  Calculator: 29.81 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.35 MiB
      Arrays: 8.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

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

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:01:58   -10.284208  +0.65  -4.73c   +0.0000          10
iter:   2 15:02:04   -10.897798  -0.17  -4.96c   +0.0000          10
iter:   3 15:02:09   -10.978069  -0.70  -4.07c   +0.0000          10
iter:   4 15:02:15   -11.077585  -0.12  -4.48c   +0.0000           9
iter:   5 15:02:22   -11.117245  +0.71  -4.66c   -0.0000          13
iter:   6 15:02:29   -11.237247  +1.01  -4.44c   +0.0000          12
iter:   7 15:02:36   -11.202706  +1.85  -5.17c   +0.0000          12
iter:   8 15:02:43   -11.064933  +2.14  -4.46c   +0.0000          12
iter:   9 15:02:48   -11.454149  +0.04  -3.82    +0.0000          10
iter:  10 15:02:52   -11.456271  +0.28  -4.25c   +0.0000           7
iter:  11 15:03:00   -11.439475  +1.05  -4.75c   +0.0000          11
iter:  12 15:03:06   -11.425863  +1.25  -3.55    +0.0000          10
iter:  13 15:03:12   -11.417309  +1.36  -4.47c   +0.0000          11
iter:  14 15:03:18   -11.478014  +0.36  -4.29c   +0.0000          11
iter:  15 15:03:23   -11.477426  +0.67  -3.36    +0.0000           9
iter:  16 15:03:30   -11.481546  +0.75  -4.03c   +0.0000          11
iter:  17 15:03:39   -11.422584  +1.30  -4.13c   +0.0000          15
iter:  18 15:03:44   -11.404180  +1.59  -3.78    +0.0000          10
iter:  19 15:04:03   -11.541241  +0.68  -3.26    +0.0000          16
iter:  20 15:04:12   -11.546283  +1.12  -3.65    +0.0000          16
iter:  21 15:04:21   -11.562344  +1.37  -4.17c   -0.0000          16
iter:  22 15:04:27   -11.074125  +1.97  -2.43    +0.0000          10
iter:  23 15:04:59   -10.294504  +2.17  -3.91    +0.0000          30
iter:  24 15:05:10   -10.929204  +0.78  -3.60    +0.0000          20
iter:  25 15:05:26   -10.764648  +1.79  -2.82    +0.0000          28
iter:  26 15:05:40   -10.862896  +1.52  -4.77c   +0.0000          26
iter:  27 15:05:53   -10.874390  +1.14  -5.16c   +0.0000          23
iter:  28 15:06:08    -9.711935  +2.59  -5.28c   +0.0000          27
iter:  29 15:06:23   -10.894787  +1.32  -4.15c   -0.0000          28
iter:  30 15:06:38   -11.132545  +1.86  -4.68c   -0.0000          27
iter:  31 15:06:53   -11.141548  +1.91  -4.54c   +0.0000          27
iter:  32 15:07:07   -11.340911  +1.33  -5.34c   +0.0000          25
iter:  33 15:07:21   -11.442606  +0.15  -3.62    +0.0000          24
iter:  34 15:07:34   -11.453063  +0.01  -4.23c   +0.0000          24
iter:  35 15:07:47   -11.403479  +1.30  -4.35c   +0.0000          24
iter:  36 15:08:01   -11.430404  +0.86  -3.79    +0.0000          24
iter:  37 15:08:20   -11.455119  +0.07  -3.56    +0.0000          33
iter:  38 15:08:32   -11.464162  +0.03  -4.32c   +0.0000          22
iter:  39 15:08:46   -11.430902  +1.11  -5.36c   +0.0000          24
iter:  40 15:09:01   -11.473237  -0.31  -4.78c   +0.0000          24
iter:  41 15:09:12   -11.475642  -0.75  -5.47c   +0.0000          21
iter:  42 15:09:25   -11.475928c -0.39  -4.20c   +0.0000          23
iter:  43 15:09:37   -11.473600c +0.07  -3.84    +0.0000          22
iter:  44 15:09:49   -11.477303c -0.87  -4.66c   +0.0000          22
iter:  45 15:10:02   -11.477708  -1.12  -3.20    +0.0000          23
iter:  46 15:10:11   -11.477720c -0.83  -4.42c   +0.0000          16
iter:  47 15:10:24   -11.477484c -0.47  -3.67    +0.0000          24
iter:  48 15:10:35   -11.478475c -1.07  -3.95    +0.0000          20
iter:  49 15:10:45   -11.478600c -1.21  -5.23c   +0.0000          19
iter:  50 15:10:56   -11.478702c -1.42  -5.43c   +0.0000          19
iter:  51 15:11:06   -11.478652c -1.16  -4.55c   +0.0000          19
iter:  52 15:11:17   -11.478674c -1.07  -5.05c   +0.0000          19
iter:  53 15:11:29   -11.478031c -0.56  -4.30c   +0.0000          21
iter:  54 15:11:42   -11.477444c -0.34  -3.05    +0.0000          21
iter:  55 15:11:53   -11.478836c -1.16  -4.37c   +0.0000          18
iter:  56 15:12:02   -11.479183c -1.73  -4.60c   +0.0000          18
iter:  57 15:12:13   -11.478838c -0.79  -4.85c   +0.0000          20
iter:  58 15:12:26   -11.476199c -0.06  -4.72c   +0.0000          22
iter:  59 15:12:40   -11.300738  +1.40  -4.62c   +0.0000          24
iter:  60 15:12:52   -11.054333  +1.34  -1.89    +0.0000          20
iter:  61 15:12:58   -11.121465  +1.91  -0.83    -0.0000           1
iter:  62 15:13:30   -11.442180  +1.01  -4.65c   +0.0000          26
iter:  63 15:13:43   -11.476339  -0.73  -4.81c   +0.0000          23
iter:  64 15:13:54   -11.477266  -0.72  -3.99    +0.0000          20
iter:  65 15:14:06   -11.478155c -0.83  -1.61    +0.0000          20
iter:  66 15:14:16   -11.478653c -0.94  -4.33c   +0.0000          18
iter:  67 15:14:29   -11.475301c +0.06  -5.78c   +0.0000          20
iter:  68 15:14:40   -11.478156c -0.54  -5.22c   +0.0000          20
iter:  69 15:14:50   -11.479164c -1.66  -4.52c   +0.0000          19
iter:  70 15:15:00   -11.479297c -1.61  -4.68c   +0.0000          19
iter:  71 15:15:14   -11.465726  +0.46  -4.96c   +0.0000          25
iter:  72 15:15:27   -11.436228  +0.84  -5.33c   +0.0000          23
iter:  73 15:16:22   -11.262694  +1.25  -2.34    +0.0000         101
iter:  74 15:16:40   -11.581924  +1.06  -1.65    +0.0000          30
iter:  75 15:17:15   -11.469046  +0.09  -4.80c   -0.0000          23
iter:  76 15:17:28   -11.439880  +1.33  -5.18c   -0.0000          24
iter:  77 15:17:43   -11.448620  +1.31  -4.26c   +0.0000          26
iter:  78 15:17:55   -11.463079  +1.27  -4.75c   +0.0000          21
iter:  79 15:18:01   -11.469491  +1.35  -2.42    -0.0000          10
iter:  80 15:18:37   -10.897150  +1.56  -2.55    -0.0000          20
iter:  81 15:18:43    -8.534768  +3.37  -0.91    +0.0000           1
iter:  82 15:18:55   -12.642728  +2.12  -0.82    +0.0000           1
iter:  83 15:19:06   -11.149930  +2.40  -0.79    -0.0000           1
iter:  84 15:19:14    -9.280056  +2.85  -0.86    -0.0000           1
iter:  85 15:19:27    -9.132816  +2.83  -0.75    +0.0000           1
iter:  86 15:19:33    -8.502525  +3.03  -0.77    +0.0000           1
iter:  87 15:19:39    -8.276978  +3.06  -0.79    -0.0000           1
iter:  88 15:19:51   -10.446940  +3.19  -0.79    +0.0000           1
iter:  89 15:19:57     0.783909  +3.67  -0.68    +0.0000           1
iter:  90 15:20:24    -6.835080  +2.89  -1.81    +0.0000          20
iter:  91 15:20:31    -2.557863  +3.46  -0.77    +0.0000           1
iter:  92 15:20:37     5.839438  +3.85  -0.79    +0.0000           1
iter:  93 15:20:43    57.308160  +4.41  -0.76    +0.0000           1
iter:  94 15:21:01    -9.780439  +2.44  -1.62    -0.0000          10
iter:  95 15:21:13    -1.134347  +3.58  -0.87    -0.0000           1
iter:  96 15:21:19    -7.572977  +3.14  -0.84    +0.0000           1
iter:  97 15:21:36   -12.180885  +2.17  -0.81    +0.0000           1
iter:  98 15:21:43     7.594188  +3.85  -0.71    -0.0000           1
iter:  99 15:21:49    -9.208623  +2.90  -0.78    +0.0000           1
iter: 100 15:22:22   -15.065129  +1.63  -0.75    -0.0000           1
iter: 101 15:22:29    -5.119760  +3.31  -0.64    +0.0000           1
iter: 102 15:22:35     0.754081  +3.63  -0.79    +0.0000           1
iter: 103 15:22:41    -7.707860  +3.05  -0.79    -0.0000           1
iter: 104 15:22:47     1.820916  +3.67  -0.81    +0.0000           1
iter: 105 15:22:54    -7.686060  +3.23  -0.78    +0.0000           1
iter: 106 15:23:00    10.227610  +3.91  -0.74    -0.0000           1
iter: 107 15:23:06    31.589522  +4.20  -0.80    -0.0000           1
iter: 108 15:23:30     2.395597  +3.59  -4.25c   +0.0000          19
iter: 109 15:23:42     7.899436  +3.78  -5.12c   -0.0000          21
iter: 110 15:23:53    -6.692214  +3.08  -5.90c   -0.0000          20
iter: 111 15:23:59    -9.791973  +2.03  -3.70    -0.0000          10
iter: 112 15:24:38   -11.544991  +0.52  -4.89c   +0.0000          28
iter: 113 15:24:53   -11.486252  +1.34  -4.24c   +0.0000          28
iter: 114 15:25:09   -11.562913  +1.16  -4.13c   +0.0000          29
iter: 115 15:25:20   -11.678901  +0.77  -2.36    +0.0000          20
iter: 116 15:25:49   -11.420396  +1.84  -0.79    +0.0000           1
iter: 117 15:26:01    -8.824261  +2.83  -0.76    -0.0000           1
iter: 118 15:26:08   -13.216011  +2.07  -0.76    -0.0000           1
iter: 119 15:26:25     1.401292  +3.70  -0.74    +0.0000           1
iter: 120 15:26:47    -1.188807  +3.43  -1.77    +0.0000          10
iter: 121 15:26:53   -10.327526  +2.56  -0.77    +0.0000           1
iter: 122 15:27:05   -10.965927  +2.76  -0.78    -0.0000           1
iter: 123 15:27:11     0.852682  +3.63  -0.72    +0.0000           1
iter: 124 15:27:17    19.044571  +4.06  -0.78    +0.0000           1
iter: 125 15:27:24    -9.917971  +2.70  -0.83    +0.0000           1
iter: 126 15:27:30    -0.261164  +3.58  -0.77    +0.0000           1
iter: 127 15:27:36    20.067631  +4.08  -0.73    +0.0000           1
iter: 128 15:28:00    13.140117  +3.93  -5.48c   -0.0000          21
iter: 129 15:28:10    23.453553  +4.10  -5.60c   +0.0000          19
iter: 130 15:28:21    40.229740  +4.27  -4.45c   -0.0000          17
iter: 131 15:28:28   -10.133212  +1.87  -1.65    +0.0000          10
iter: 132 15:28:40   -10.358999  +2.06  -0.73    -0.0000           1
iter: 133 15:29:10   -10.984542  +0.92  -4.22c   +0.0000          24
iter: 134 15:29:21   -10.950059  +0.92  -1.64    +0.0000          20
iter: 135 15:29:33    -9.542640  +2.70  -0.76    -0.0000           1
iter: 136 15:30:29   -10.417122  +1.98  -0.78    +0.0000           1
iter: 137 15:30:53   -11.049321  +0.75  -4.00    -0.0000          20
iter: 138 15:31:19   -11.107375  +0.40  -4.62c   +0.0000          20
iter: 139 15:31:25   -12.089055  +1.83  -1.63    +0.0000          10
iter: 140 15:31:31   -10.296668  +2.32  -0.75    -0.0000           1
iter: 141 15:31:55   -11.661407  +2.75  -0.74    +0.0000           1
iter: 142 15:32:01   -10.333659  +2.51  -0.73    -0.0000           1
iter: 143 15:32:26   -11.217396  +0.57  -4.79c   +0.0000          20
iter: 144 15:32:38   -11.340272  +0.06  -4.77c   +0.0000          21
iter: 145 15:32:48   -11.363989  +0.39  -4.66c   +0.0000          19
iter: 146 15:33:00   -11.297191  +1.09  -4.95c   +0.0000          20
iter: 147 15:33:55   -11.062569  +1.58  -1.79    +0.0000         101
iter: 148 15:34:22   -11.339496  +1.36  -3.80    +0.0000          20
iter: 149 15:34:35   -11.407664  +0.92  -4.52c   +0.0000          25
iter: 150 15:34:52   -11.602730  +1.98  -1.75    -0.0000          30
iter: 151 15:35:20   -11.332205  +0.96  -4.47c   -0.0000          18
iter: 152 15:35:30   -11.404245  +0.71  -2.72    -0.0000          19
iter: 153 15:35:40   -11.444027  -0.02  -3.24    -0.0000          18
iter: 154 15:35:50   -11.433719  +0.39  -3.70    -0.0000          18
iter: 155 15:35:59   -11.462430  +0.07  -4.10c   -0.0000          16
iter: 156 15:36:10   -11.466441  -0.07  -3.92    -0.0000          19
iter: 157 15:36:20   -11.472010  -0.59  -4.86c   -0.0000          18
iter: 158 15:36:29   -11.473700  -0.71  -4.18c   -0.0000          16
iter: 159 15:36:37   -11.472481c -0.22  -2.87    -0.0000          15
iter: 160 15:36:47   -11.471008c -0.14  -3.45    +0.0000          17
iter: 161 15:36:54   -11.477312  -1.24  -4.55c   +0.0000          13
iter: 162 15:37:04   -11.477817  -1.49  -4.20c   +0.0000          15
iter: 163 15:37:12   -11.477950c -1.28  -3.97    +0.0000          15
iter: 164 15:37:20   -11.475170c -0.38  -4.81c   -0.0000          15
iter: 165 15:37:29   -11.478576c -1.87  -4.93c   -0.0000          15
iter: 166 15:37:37   -11.478652c -1.95  -3.88    -0.0000          15
iter: 167 15:37:45   -11.478688c -1.84  -4.82c   -0.0000          14
iter: 168 15:37:53   -11.477742c -0.82  -4.67c   -0.0000          14
iter: 169 15:37:59   -11.478785c -1.80  -4.31c   -0.0000          10
iter: 170 15:38:07   -11.478928c -2.47  -3.89    -0.0000          13
iter: 171 15:38:13   -11.478870c -1.78  -4.60c   -0.0000          11
iter: 172 15:38:22   -11.478408c -1.13  -3.95    -0.0000          16
iter: 173 15:38:32   -11.478834c -1.59  -4.70c   -0.0000          17
iter: 174 15:38:38   -11.478865c -1.58  -4.80c   -0.0000          10
iter: 175 15:38:47   -11.478968c -1.75  -4.04c   -0.0000          15
iter: 176 15:38:54   -11.479127c -2.66  -3.69    -0.0000          12
iter: 177 15:39:01   -11.479096c -2.13  -3.85    -0.0000          13
iter: 178 15:39:08   -11.479145c -2.72  -3.07    -0.0000          12
iter: 179 15:39:16   -11.479155c -2.81  -4.17c   -0.0000          14
iter: 180 15:39:20   -11.479149c -2.52  -4.07c   -0.0000           7
iter: 181 15:39:25   -11.479165c -3.14  -4.65c   -0.0000           9
iter: 182 15:39:30   -11.479170c -3.74  -4.47c   -0.0000           8
iter: 183 15:39:34   -11.479169c -3.34  -3.59    -0.0000           7
iter: 184 15:39:40   -11.479172c -4.27  -4.57c   -0.0000          11
iter: 185 15:39:44   -11.479170c -3.32  -4.67c   +0.0000           7
iter: 186 15:39:48   -11.479173c -4.08  -4.98c   -0.0000           7
iter: 187 15:39:52   -11.479173c -4.75  -4.42c   -0.0000           7
iter: 188 15:39:56   -11.479173c -4.73  -4.58c   -0.0000           7
iter: 189 15:40:00   -11.479173c -4.08  -4.55c   +0.0000           6
iter: 190 15:40:03   -11.479173c -3.83  -4.39c   +0.0000           6
iter: 191 15:40:07   -11.479174c -4.87  -4.12c   +0.0000           6
iter: 192 15:40:08   -11.479174c -4.90  -5.12c   +0.0000           1
iter: 193 15:40:12   -11.479174c -4.93  -4.12c   +0.0000           6
iter: 194 15:40:16   -11.479173c -4.33  -4.52c   +0.0000           7
iter: 195 15:40:17   -11.479174c -4.68  -4.51c   +0.0000           1
iter: 196 15:40:20   -11.479173c -3.82  -4.10c   +0.0000           6
iter: 197 15:40:24   -11.479174c -4.88  -4.40c   +0.0000           7
iter: 198 15:40:28   -11.479174c -5.02  -4.48c   +0.0000           7
iter: 199 15:40:32   -11.479174c -5.13  -4.00    +0.0000           6
iter: 200 15:40:37   -11.479174c -5.07  -4.60c   +0.0000           8
iter: 201 15:40:38   -11.479174c -5.34  -5.19c   +0.0000           1
iter: 202 15:40:41   -11.479174c -5.46  -3.44    +0.0000           5
iter: 203 15:40:45   -11.479174c -5.47  -4.62c   +0.0000           7
iter: 204 15:40:46   -11.479174c -5.15  -5.53c   +0.0000           1
iter: 205 15:40:50   -11.479174c -5.59  -4.49c   +0.0000           6
iter: 206 15:40:51   -11.479174c -6.01c -5.78c   +0.0000           1

Occupied states converged after 623 e/g evaluations
Unoccupied states are not converged.

Converged after 206 iterations.

Dipole moment: (-0.000303, -0.000971, -0.272117) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.428872)
   1 H  ( 0.000000,  0.000000, -0.001397)
   2 H  ( 0.000000,  0.000000, -0.001404)
   3 H  ( 0.000000,  0.000000, -0.001404)

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

Kinetic:        +15.248048
Potential:      -15.464667
External:        +0.000000
XC:             -11.510606
Entropy (-ST):   +0.000000
Local:           +0.248051
SIC:             +0.000000
--------------------------
Free energy:    -11.479174
Extrapolated:   -11.479174

Spin contamination: 0.969866 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -27.23154    1.00000    -28.31017    1.00000
    1    -17.28863    1.00000    -17.72501    1.00000
    2    -17.28816    1.00000    -17.72491    1.00000
    3    -10.93058    0.00000    -14.66691    1.00000
    4     -3.09814    0.00000     -2.47616    0.00000
    5     -1.54502    1.00000      0.01523    0.00000
    6     -1.35387    0.00000      0.02686    0.00000
    7     -1.28592    0.00000      0.41415    0.00000
    8      0.07551    0.00000      0.64054    0.00000
    9      0.15129    0.00000      0.75550    0.00000
   10      0.24838    0.00000      0.80499    0.00000
   11      0.62004    0.00000      0.85956    0.00000
   12      2.21443    0.00000      0.86903    0.00000
   13     12.10480    0.00000      1.49388    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.027     0.027   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.496     0.001   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:                                0.037     0.037   0.0% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Poisson:                                    0.112     0.006   0.0% |
  Communicate from 1D:                       0.022     0.022   0.0% |
  Communicate from 2D:                       0.021     0.021   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.023     0.023   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.014     0.014   0.0% |
 XC 3D grid:                                 0.324     0.324   0.0% |
 vbar:                                       0.004     0.004   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                2347.915     2.306   0.1% |
 Apply hamiltonian:                          0.033     0.033   0.0% |
 Density:                                    0.023     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.019     0.019   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                2345.084    14.785   0.6% |
  Get Search Direction:                     46.246    46.246   2.0% ||
  Inner loop:                             2280.214    73.083   3.1% ||
   Energy and gradients:                   189.334    15.342   0.7% |
    Unitary gradients:                      32.036    32.036   1.4% ||
    e/g grid calculations:                 141.955    13.145   0.6% |
     Apply hamiltonian:                    128.810   128.810   5.5% |-|
   Unitary matrix:                           1.680     1.680   0.1% |
   Update Kohn-Sham energy:               2016.118     0.188   0.0% |
    Density:                               102.777     0.092   0.0% |
     Atomic density matrices:                9.349     9.349   0.4% |
     Mix:                                   80.130    80.130   3.4% ||
     Multipole moments:                      0.811     0.811   0.0% |
     Pseudo density:                        12.393    12.321   0.5% |
      Symmetrize density:                    0.073     0.073   0.0% |
    Hamiltonian:                          1913.154     5.299   0.2% |
     Atomic:                                 0.833     0.821   0.0% |
      XC Correction:                         0.011     0.011   0.0% |
     Calculate atomic Hamiltonians:          1.330     1.330   0.1% |
     Communicate:                          145.870   145.870   6.2% |-|
     Hartree integrate/restrict:            71.051    71.051   3.0% ||
     New Kinetic Energy:                    35.819    35.819   1.5% ||
     Poisson:                              390.268    17.785   0.8% |
      Communicate from 1D:                  85.248    85.248   3.6% ||
      Communicate from 2D:                  70.259    70.259   3.0% ||
      Communicate to 1D:                    66.201    66.201   2.8% ||
      Communicate to 2D:                    79.900    79.900   3.4% ||
      FFT 1D:                               24.663    24.663   1.0% |
      FFT 2D:                               46.211    46.211   2.0% ||
     XC 3D grid:                          1254.318  1254.318  53.3% |--------------------|
     vbar:                                   8.366     8.366   0.4% |
  Orthonormalize:                            3.839     0.069   0.0% |
   calc_s_matrix:                            0.626     0.626   0.0% |
   inverse-cholesky:                         0.616     0.616   0.0% |
   projections:                              0.043     0.043   0.0% |
   rotate_psi_s:                             2.486     2.486   0.1% |
 Hamiltonian:                                0.449     0.001   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:                               0.036     0.036   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.008     0.008   0.0% |
  Poisson:                                   0.091     0.004   0.0% |
   Communicate from 1D:                      0.020     0.020   0.0% |
   Communicate from 2D:                      0.016     0.016   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.018     0.018   0.0% |
   FFT 1D:                                   0.006     0.006   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.294     0.294   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.021     0.000   0.0% |
  Orthonormalize:                            0.021     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.012     0.012   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.114     5.114   0.2% |
-------------------------------------------------------------------
Total:                                              2353.553 100.0%

Memory usage: 791.27 MiB
Date: Fri Sep 22 15:40:53 2023
