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

User:   aes38@compute-82
Date:   Mon Oct  2 15:12:31 2023
Arch:   x86_64
Pid:    3580598
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_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 /users/home/aes38/Rydberg/new/ammonia/Real/thirdext/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: 181.29 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}
  xc: TPSS

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.)

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 288*288*272 grid
  Using the TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 241.50 MiB
  Calculator: 30.74 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.28 MiB
      Arrays: 8.35 MiB
      XC: 0.93 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

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 15:13:55   -14.104662  -0.52  -4.32c   +0.0000           7
iter:   2 15:14:05   -14.114574  -1.33  -4.37c   +0.0000           7
iter:   3 15:14:12   -14.114939  -0.78  -4.43c   +0.0000           5
iter:   4 15:14:16   -14.115254c -0.77  -4.02c   +0.0000           3
iter:   5 15:14:22   -14.114249c -0.21  -4.33c   +0.0000           4
iter:   6 15:14:27   -14.116312c -1.50  -4.38c   +0.0000           3
iter:   7 15:14:31   -14.116503c -1.39  -4.42c   +0.0000           3
iter:   8 15:14:36   -14.116293c -0.89  -4.41c   +0.0000           3
iter:   9 15:14:41   -14.116416c -1.14  -4.64c   +0.0000           3
iter:  10 15:14:44   -14.116631c -1.91  -4.62c   +0.0000           2
iter:  11 15:14:47   -14.116686c -2.05  -4.39c   +0.0000           2
iter:  12 15:14:49   -14.116662c -1.52  -3.69    +0.0000           1
iter:  13 15:14:50   -14.116743c -2.44  -4.11c   +0.0000           1
iter:  14 15:14:52   -14.116749c -2.89  -4.01c   +0.0000           1
iter:  15 15:14:54   -14.116741c -2.71  -4.16c   +0.0000           1
iter:  16 15:14:56   -14.116717c -2.09  -3.98    +0.0000           1
iter:  17 15:14:57   -14.116744c -3.37  -4.52c   +0.0000           1
iter:  18 15:14:59   -14.116749c -3.67  -4.76c   +0.0000           1
iter:  19 15:15:01   -14.116753c -3.52  -4.50c   +0.0000           1
iter:  20 15:15:03   -14.116750c -3.10  -4.54c   +0.0000           1
iter:  21 15:15:04   -14.116751c -3.94  -4.87c   +0.0000           1
iter:  22 15:15:06   -14.116750c -4.12  -4.89c   +0.0000           1
iter:  23 15:15:09   -14.116750c -4.04  -4.24c   +0.0000           2
iter:  24 15:15:11   -14.116750c -4.19  -4.93c   +0.0000           1
iter:  25 15:15:13   -14.116751c -4.32  -5.04c   +0.0000           1
iter:  26 15:15:15   -14.116751c -4.56  -5.23c   +0.0000           1
iter:  27 15:15:16   -14.116751c -4.64  -5.29c   +0.0000           1
iter:  28 15:15:20   -14.116751c -4.53  -4.66c   +0.0000           2
iter:  29 15:15:21   -14.116751c -4.76  -5.46c   +0.0000           1
iter:  30 15:15:23   -14.116751c -4.75  -5.49c   +0.0000           1
iter:  31 15:15:25   -14.116751c -4.80  -5.65c   +0.0000           1
iter:  32 15:15:27   -14.116751c -4.55  -5.54c   +0.0000           1
iter:  33 15:15:29   -14.116751c -4.75  -5.80c   +0.0000           1
iter:  34 15:15:30   -14.116751c -4.59  -5.56c   +0.0000           1
iter:  35 15:15:32   -14.116751c -4.83  -5.92c   +0.0000           1
iter:  36 15:15:34   -14.116750c -4.65  -5.65c   +0.0000           1
iter:  37 15:15:36   -14.116750c -4.57  -5.80c   +0.0000           1
iter:  38 15:15:39   -14.116750c -4.17  -4.90c   +0.0000           2
iter:  39 15:15:41   -14.116750c -4.65  -5.80c   +0.0000           1
iter:  40 15:15:42   -14.116751c -4.93  -5.79c   +0.0000           1
iter:  41 15:15:44   -14.116750c -4.70  -5.67c   +0.0000           1
iter:  42 15:15:46   -14.116750c -4.98  -6.17c   +0.0000           1
iter:  43 15:15:48   -14.116750c -4.91  -5.88c   +0.0000           1
iter:  44 15:15:49   -14.116750c -5.31  -6.32c   +0.0000           1
iter:  45 15:15:51   -14.116750c -5.19  -6.07c   +0.0000           1
iter:  46 15:15:53   -14.116750c -5.10  -6.10c   +0.0000           1
iter:  47 15:15:55   -14.116750c -5.06  -6.03c   +0.0000           1
iter:  48 15:15:57   -14.116750c -4.83  -5.89c   +0.0000           1
iter:  49 15:15:58   -14.116750c -5.16  -6.37c   +0.0000           1
iter:  50 15:16:00   -14.116750c -5.29  -6.06c   +0.0000           1
iter:  51 15:16:03   -14.116750c -4.33  -4.92c   +0.0000           2
iter:  52 15:16:05   -14.116750c -5.12  -5.89c   +0.0000           1
iter:  53 15:16:07   -14.116750c -5.51  -5.99c   +0.0000           1
iter:  54 15:16:09   -14.116750c -5.54  -6.07c   +0.0000           1
iter:  55 15:16:10   -14.116750c -5.34  -5.96c   +0.0000           1
iter:  56 15:16:12   -14.116750c -5.13  -5.87c   +0.0000           1
iter:  57 15:16:14   -14.116750c -4.99  -5.82c   +0.0000           1
iter:  58 15:16:17   -14.116750c -4.70  -5.16c   +0.0000           2
iter:  59 15:16:19   -14.116750c -5.08  -5.85c   +0.0000           1
iter:  60 15:16:21   -14.116750c -5.82  -6.03c   +0.0000           1
iter:  61 15:16:22   -14.116750c -5.88  -6.16c   +0.0000           1
iter:  62 15:16:24   -14.116750c -5.50  -6.01c   +0.0000           1
iter:  63 15:16:27   -14.116750c -4.57  -4.96c   +0.0000           2
iter:  64 15:16:29   -14.116750c -5.26  -5.53c   +0.0000           1
iter:  65 15:16:32   -14.116749c -4.06  -4.76c   +0.0000           2
iter:  66 15:16:35   -14.116750c -5.11  -4.77c   +0.0000           2
iter:  67 15:16:38   -14.116750c -4.81  -5.03c   +0.0000           2
iter:  68 15:16:40   -14.116750c -5.82  -5.81c   +0.0000           1
iter:  69 15:16:42   -14.116750c -5.41  -5.65c   +0.0000           1
iter:  70 15:16:51   -14.115896c -0.93  -3.76    +0.0000           6
iter:  71 15:16:59   -14.116750c -4.39  -3.93    +0.0000           6
iter:  72 15:17:01   -14.116746c -2.99  -4.98c   +0.0000           1
iter:  73 15:17:03   -14.116750c -4.80  -5.29c   +0.0000           1
iter:  74 15:17:06   -14.116750c -5.41  -4.44c   +0.0000           2
iter:  75 15:17:08   -14.116750c -5.84  -5.60c   +0.0000           1
iter:  76 15:17:12   -14.116750c -4.80  -4.47c   +0.0000           2
iter:  77 15:17:14   -14.116750c -4.83  -5.32c   +0.0000           1
iter:  78 15:17:16   -14.116750c -5.33  -5.46c   +0.0000           1
iter:  79 15:17:17   -14.116750c -5.38  -5.57c   +0.0000           1
iter:  80 15:17:20   -14.116750c -4.71  -4.90c   +0.0000           2
iter:  81 15:17:24   -14.116750c -4.66  -4.82c   +0.0000           2
iter:  82 15:17:25   -14.116750c -4.24  -5.29c   +0.0000           1
iter:  83 15:17:29   -14.116750c -4.89  -5.01c   +0.0000           2
iter:  84 15:17:30   -14.116750c -4.03  -5.41c   +0.0000           1
iter:  85 15:17:32   -14.116750c -5.30  -5.98c   +0.0000           1
iter:  86 15:17:34   -14.116750c -6.30c -5.83c   +0.0000           1

Occupied states converged after 150 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:17:34  -11.957253     9.2e-01
iter:   2  15:17:35  -11.974291     1.7e+00
iter:   3  15:17:35  -11.956558     2.5e+01
iter:   4  15:17:36  -11.976102     3.3e+00
iter:   5  15:17:36  -11.980701     4.6e-01
iter:   6  15:17:36  -11.981604     2.3e-01
iter:   7  15:17:37  -11.981227     6.1e-01
iter:   8  15:17:37  -11.974569     1.1e+01
iter:   9  15:17:38  -11.980156     1.0e+00
iter:  10  15:17:38  -11.981212     1.4e-01
iter:  11  15:17:38  -11.981269     7.4e-02
iter:  12  15:17:39  -11.980911     2.8e-01
iter:  13  15:17:39  -11.978186     4.6e+00
iter:  14  15:17:40  -11.980831     3.7e-01
iter:  15  15:17:40  -11.981323     9.1e-02
iter:  16  15:17:40  -11.981468     1.8e-01
iter:  17  15:17:41  -11.981102     1.7e+00
iter:  18  15:17:41  -11.981687     4.0e-01
iter:  19  15:17:42  -11.981893     4.3e-02
iter:  20  15:17:42  -11.981794     1.1e-01
iter:  21  15:17:42  -11.980721     2.8e+00
iter:  22  15:17:43  -11.981539     5.8e-01
iter:  23  15:17:43  -11.981852     2.8e-02
iter:  24  15:17:44  -11.981830     1.2e-01
iter:  25  15:17:44  -11.981489     9.4e-01
iter:  26  15:17:44  -11.981646     3.6e-01
iter:  27  15:17:45  -11.981787     2.4e-02
iter:  28  15:17:45  -11.981748     5.5e-02
iter:  29  15:17:46  -11.981561     5.0e-01
iter:  30  15:17:46  -11.981552     3.1e-01
iter:  31  15:17:46  -11.981666     3.1e-02
iter:  32  15:17:47  -11.981677     4.7e-02
iter:  33  15:17:47  -11.981649     4.5e-01
iter:  34  15:17:48  -11.981714     3.7e-01
iter:  35  15:17:48  -11.981895     3.3e-02
iter:  36  15:17:48  -11.981944     4.0e-02
iter:  37  15:17:49  -11.981754     7.7e-01
iter:  38  15:17:49  -11.981822     5.7e-01
iter:  39  15:17:50  -11.982024     6.4e-02
iter:  40  15:17:50  -11.981979     1.8e-01
iter:  41  15:17:51  -11.981953     1.5e-01
iter:  42  15:17:51  -11.980325     4.0e+00
iter:  43  15:17:51  -11.981942     1.3e-01
iter:  44  15:17:52  -11.982019     6.1e-03
iter:  45  15:17:52  -11.981963     2.3e-01
iter:  46  15:17:53  -11.981918     3.9e-01
iter:  47  15:17:53  -11.981866     6.0e-01
iter:  48  15:17:53  -11.982089     2.1e-02
iter:  49  15:17:54  -11.982106     9.2e-03
iter:  50  15:17:54  -11.982117     2.7e-02
iter:  51  15:17:55  -11.982114     4.6e-02
iter:  52  15:17:55  -11.982078     9.6e-02
iter:  53  15:17:55  -11.982135     1.3e-02
iter:  54  15:17:56  -11.982153     2.9e-03
iter:  55  15:17:56  -11.982166     3.1e-03
iter:  56  15:17:57  -11.981930     6.2e-01
iter:  57  15:17:57  -11.982142     6.9e-02
iter:  58  15:17:57  -11.982169     3.2e-03
iter:  59  15:17:58  -11.982151     3.0e-02
iter:  60  15:17:58  -11.982110     6.8e-02
iter:  61  15:17:59  -11.982092     5.4e-02
iter:  62  15:17:59  -11.982106     2.3e-03
iter:  63  15:17:59  -11.982093     4.9e-03
iter:  64  15:18:00  -11.982030     1.6e-01
iter:  65  15:18:00  -11.982039     1.1e-01
iter:  66  15:18:01  -11.982078     3.8e-03
iter:  67  15:18:01  -11.982071     1.4e-02
iter:  68  15:18:01  -11.981997     1.8e-01
iter:  69  15:18:02  -11.981895     3.9e-01
iter:  70  15:18:02  -11.982038     1.5e-02
iter:  71  15:18:03  -11.982031     5.2e-02
iter:  72  15:18:03  -11.982015     9.8e-02
iter:  73  15:18:03  -11.981796     6.4e-01
iter:  74  15:18:04  -11.982020     8.1e-02
iter:  75  15:18:04  -11.982060     5.9e-03
iter:  76  15:18:05  -11.982028     8.7e-02
iter:  77  15:18:05  -11.982009     1.1e-01
iter:  78  15:18:05  -11.981302     1.9e+00
iter:  79  15:18:06  -11.981945     5.9e-02
iter:  80  15:18:06  -11.981976     8.1e-03
iter:  81  15:18:07  -11.981919     1.9e-01
iter:  82  15:18:07  -11.981919     1.9e-01
iter:  83  15:18:07  -11.981296     1.5e+00
iter:  84  15:18:08  -11.981874     1.1e-01
iter:  85  15:18:08  -11.981961     1.0e-02
iter:  86  15:18:09  -11.982009     8.9e-02
iter:  87  15:18:09  -11.982039     2.3e-01
iter:  88  15:18:09  -11.981431     2.0e+00
iter:  89  15:18:10  -11.982100     2.6e-02
iter:  90  15:18:10  -11.982134     1.2e-02
iter:  91  15:18:11  -11.982216     1.2e-01
iter:  92  15:18:11  -11.982329     1.6e-01
iter:  93  15:18:11  -11.981231     3.3e+00
iter:  94  15:18:12  -11.982369     5.7e-02
iter:  95  15:18:12  -11.982448     7.5e-02
iter:  96  15:18:13  -11.982546     3.0e-01
iter:  97  15:18:13  -11.982701     3.6e-01
iter:  98  15:18:14  -11.982877     4.6e-02
iter:  99  15:18:14  -11.982884     1.9e-02
iter: 100  15:18:14  -11.982898     9.3e-03
iter: 101  15:18:15  -11.983085     1.4e-01
iter: 102  15:18:15  -11.983029     2.0e+00
iter: 103  15:18:16  -11.983731     6.7e-02
iter: 104  15:18:16  -11.984020     4.1e-02
iter: 105  15:18:16  -11.984440     1.4e-01
iter: 106  15:18:17  -11.985112     3.2e-01
iter: 107  15:18:17  -11.985335     2.5e-02
iter: 108  15:18:18  -11.985538     2.2e-03
iter: 109  15:18:18  -11.986026     5.2e-02
iter: 110  15:18:18  -11.986713     2.5e-02
iter: 111  15:18:19  -11.984676     1.1e+01
iter: 112  15:18:19  -11.988288     3.0e-01
iter: 113  15:18:20  -11.988616     3.2e-02
iter: 114  15:18:20  -11.989203     5.0e-01
iter: 115  15:18:20  -11.989938     3.7e-01
iter: 116  15:18:21  -11.990977     6.4e-01
iter: 117  15:18:21  -11.991122     2.1e-02
iter: 118  15:18:22  -11.991216     1.9e-02
iter: 119  15:18:22  -11.991721     2.8e-02
iter: 120  15:18:22  -11.992148     1.1e-01
iter: 121  15:18:23  -11.990432     8.5e+00
iter: 122  15:18:23  -11.992870     9.7e-02
iter: 123  15:18:24  -11.992933     2.1e-02
iter: 124  15:18:24  -11.993332     1.1e-01
iter: 125  15:18:24  -11.993741     7.3e-03
iter: 126  15:18:25  -11.994290     4.3e-01
iter: 127  15:18:25  -11.994424     4.7e-03
iter: 128  15:18:26  -11.994473     4.1e-02
iter: 129  15:18:26  -11.994694     4.0e-02
iter: 130  15:18:26  -11.995001     5.4e-01
iter: 131  15:18:27  -11.995465     1.1e-02
iter: 132  15:18:27  -11.995485     1.1e-02
iter: 133  15:18:28  -11.995645     2.1e-02
iter: 134  15:18:28  -11.995924     1.7e-01
iter: 135  15:18:29  -11.996196     5.3e-02
iter: 136  15:18:29  -11.996845     1.7e-01
iter: 137  15:18:29  -11.997099     1.9e-01
iter: 138  15:18:30  -11.997063     2.7e-02
iter: 139  15:18:30  -11.997106     1.0e-02
iter: 140  15:18:31  -11.997249     3.8e-02
iter: 141  15:18:31  -11.997451     1.1e-01
iter: 142  15:18:31  -11.997763     1.7e-02
iter: 143  15:18:32  -11.997982     2.7e-03
iter: 144  15:18:32  -11.998354     6.3e-02
iter: 145  15:18:33  -11.998605     2.2e-01
iter: 146  15:18:33  -11.998543     4.0e-03
iter: 147  15:18:33  -11.998536     7.5e-04
iter: 148  15:18:34  -11.998565     1.4e-02
iter: 149  15:18:34  -11.998631     4.7e-02
iter: 150  15:18:35  -11.998711     2.8e-01
iter: 151  15:18:35  -11.998802     1.8e-03
iter: 152  15:18:35  -11.998813     5.2e-03
iter: 153  15:18:36  -11.998874     3.6e-02
iter: 154  15:18:36  -11.998977     1.9e-02
iter: 155  15:18:37  -11.999093     1.9e-01
iter: 156  15:18:38  -11.999133     2.2e-03
iter: 157  15:18:38  -11.999138     5.7e-03
iter: 158  15:18:39  -11.999188     1.4e-02
iter: 159  15:18:39  -11.999252     3.5e-02
iter: 160  15:18:40  -11.999356     1.9e-03
iter: 161  15:18:40  -11.999357     1.2e-03
iter: 162  15:18:41  -11.999369     2.5e-03
iter: 163  15:18:41  -11.999378     1.9e-02
iter: 164  15:18:42  -11.999398     2.0e-03
iter: 165  15:18:42  -11.999418     2.6e-03
iter: 166  15:18:42  -11.999441     2.0e-02
iter: 167  15:18:43  -11.999480     4.6e-03
iter: 168  15:18:43  -11.999522     1.3e-02
iter: 169  15:18:44  -11.999563     7.9e-02
iter: 170  15:18:44  -11.999588     5.9e-03
iter: 171  15:18:45  -11.999591     4.7e-03
iter: 172  15:18:45  -11.999603     2.4e-03
iter: 173  15:18:45  -11.999617     3.7e-02
iter: 174  15:18:46  -11.999643     8.3e-03
iter: 175  15:18:47  -11.999670     8.0e-03
iter: 176  15:18:47  -11.999697     7.5e-03
iter: 177  15:18:48  -11.999718     4.4e-03
iter: 178  15:18:48  -11.999741     6.6e-03
iter: 179  15:18:49  -11.999761     4.6e-03
iter: 180  15:18:49  -11.999765     1.6e-03
iter: 181  15:18:49  -11.999768     5.7e-03
iter: 182  15:18:50  -11.999771     7.5e-03
iter: 183  15:18:50  -11.999774     3.8e-03
iter: 184  15:18:51  -11.999782     1.9e-03
iter: 185  15:18:51  -11.999785     1.2e-02
iter: 186  15:18:51  -11.999789     2.5e-03
iter: 187  15:18:52  -11.999795     5.1e-04
iter: 188  15:18:52  -11.999806     3.2e-03
iter: 189  15:18:53  -11.999821     8.4e-03
iter: 190  15:18:53  -11.999831     5.5e-02
iter: 191  15:18:53  -11.999843     1.5e-03
iter: 192  15:18:54  -11.999844     7.5e-05

Unoccupied orbitals converged after 192 iterations

Converged after 86 iterations.

Dipole moment: (0.340111, -0.198557, 0.300547) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.399945)
   1 H  ( 0.000000,  0.000000,  0.001362)
   2 H  ( 0.000000,  0.000000, -0.002308)
   3 H  ( 0.000000,  0.000000,  0.001328)

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

Kinetic:        +17.589613
Potential:      -17.149881
External:        +0.000000
XC:             -14.806072
Entropy (-ST):   +0.000000
Local:           +0.249589
SIC:             +0.000000
--------------------------
Free energy:    -14.116750
Extrapolated:   -14.116750

Spin contamination: 0.962930 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.81502    1.00000    -27.91242    1.00000
    1    -16.66233    1.00000    -17.06033    1.00000
    2    -16.57705    1.00000    -16.76513    1.00000
    3    -10.10362    0.00000    -14.18228    1.00000
    4     -2.78482    0.00000     -2.48465    0.00000
    5     -1.56829    1.00000     -0.70002    0.00000
    6     -1.07812    0.00000     -0.56065    0.00000
    7     -0.62669    0.00000     -0.16771    0.00000
    8     -0.33485    0.00000      0.32213    0.00000
    9     -0.31784    0.00000      0.34002    0.00000
   10     -0.14231    0.00000      0.36937    0.00000
   11     -0.08148    0.00000      0.65414    0.00000
   12      0.12776    0.00000      0.66248    0.00000
   13      0.14105    0.00000      0.68224    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.028     0.028   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.500     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:                                0.192     0.192   0.0% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.108     0.004   0.0% |
  Communicate from 1D:                       0.022     0.022   0.0% |
  Communicate from 2D:                       0.020     0.020   0.0% |
  Communicate to 1D:                         0.023     0.023   0.0% |
  Communicate to 2D:                         0.019     0.019   0.0% |
  FFT 1D:                                    0.007     0.007   0.0% |
  FFT 2D:                                    0.014     0.014   0.0% |
 XC 3D grid:                                 1.176     1.176   0.3% |
 vbar:                                       0.003     0.003   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 324.149     0.538   0.1% |
 Apply hamiltonian:                          0.148     0.148   0.0% |
 Density:                                    0.028     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.024     0.024   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:                 322.232     8.255   2.1% ||
  Get Search Direction:                     60.285    60.285  15.6% |-----|
  Gradient unoccupied orbitals:             40.232     6.992   1.8% ||
   Apply hamiltonian:                       29.992    29.992   7.8% |--|
   Orthonormalize:                           3.247     0.071   0.0% |
    calc_s_matrix:                           0.567     0.567   0.1% |
    inverse-cholesky:                        0.437     0.437   0.1% |
    projections:                             0.044     0.044   0.0% |
    rotate_psi_s:                            2.128     2.128   0.6% |
  Inner loop:                              211.965     5.357   1.4% ||
   Energy and gradients:                    24.622     0.543   0.1% |
    Unitary gradients:                       1.115     1.115   0.3% |
    e/g grid calculations:                  22.965     0.472   0.1% |
     Apply hamiltonian:                     22.492    22.492   5.8% |-|
   Unitary matrix:                           0.093     0.093   0.0% |
   Update Kohn-Sham energy:                181.892     0.007   0.0% |
    Density:                                 4.027     0.004   0.0% |
     Atomic density matrices:                0.478     0.478   0.1% |
     Mix:                                    2.961     2.961   0.8% |
     Multipole moments:                      0.020     0.020   0.0% |
     Pseudo density:                         0.563     0.560   0.1% |
      Symmetrize density:                    0.003     0.003   0.0% |
    Hamiltonian:                           177.858     0.182   0.0% |
     Atomic:                                 0.033     0.033   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.055     0.055   0.0% |
     Communicate:                           13.551    13.551   3.5% ||
     Hartree integrate/restrict:             2.582     2.582   0.7% |
     New Kinetic Energy:                     1.313     1.313   0.3% |
     Poisson:                               14.033     0.651   0.2% |
      Communicate from 1D:                   3.033     3.033   0.8% |
      Communicate from 2D:                   2.589     2.589   0.7% |
      Communicate to 1D:                     2.387     2.387   0.6% |
      Communicate to 2D:                     2.799     2.799   0.7% |
      FFT 1D:                                0.906     0.906   0.2% |
      FFT 2D:                                1.669     1.669   0.4% |
     XC 3D grid:                           145.803   145.803  37.8% |--------------|
     vbar:                                   0.306     0.306   0.1% |
  Orthonormalize:                            1.496     0.036   0.0% |
   calc_s_matrix:                            0.265     0.265   0.1% |
   inverse-cholesky:                         0.226     0.226   0.1% |
   projections:                              0.023     0.023   0.0% |
   rotate_psi_s:                             0.946     0.946   0.2% |
 Hamiltonian:                                1.182     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:                               0.090     0.090   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.008     0.008   0.0% |
  Poisson:                                   0.092     0.005   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.017     0.017   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:                                   0.011     0.011   0.0% |
  XC 3D grid:                                0.971     0.971   0.3% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.019     0.000   0.0% |
  Orthonormalize:                            0.019     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.011     0.011   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      60.088    60.088  15.6% |-----|
-------------------------------------------------------------------
Total:                                               385.767 100.0%

Memory usage: 483.71 MiB
Date: Mon Oct  2 15:18:57 2023
