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

User:   aes38@compute-59
Date:   Thu Aug 17 12:17:49 2023
Arch:   x86_64
Pid:    407555
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/fd/firstext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         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: 332.93 MiB
  Calculator: 163.61 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: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 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': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Initialize ...

species:
  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.)

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: 919.19 MiB
  Calculator: 163.61 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: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 12:20:46   -12.725937  +0.61  -4.86c   -0.0000
iter:   2 12:21:49   -13.237853  -0.22  -4.76c   -0.0000
iter:   3 12:22:48   -13.283442  -0.88  -5.19c   -0.0000
iter:   4 12:23:38   -13.303404  -0.62  -4.05c   -0.0000
iter:   5 12:24:36   -13.300732  +0.31  -4.96c   -0.0000
iter:   6 12:25:27   -13.315418  +0.35  -4.36c   -0.0000
iter:   7 12:26:17   -13.320486  +0.16  -4.48c   -0.0000
iter:   8 12:27:07   -13.324822  -0.97  -5.08c   -0.0000
iter:   9 12:27:48   -13.325297  -1.45  -4.70c   -0.0000
iter:  10 12:28:30   -13.325479c -1.65  -4.69c   -0.0000
iter:  11 12:29:13   -13.325260c -0.91  -4.51c   -0.0000
iter:  12 12:29:48   -13.325596c -1.77  -4.50c   -0.0000
iter:  13 12:30:29   -13.325642c -2.16  -5.16c   -0.0000
iter:  14 12:31:04   -13.325667c -2.45  -4.60c   -0.0000
iter:  15 12:31:38   -13.325606c -1.55  -4.74c   -0.0000
iter:  16 12:32:05   -13.325678c -2.57  -4.38c   -0.0000
iter:  17 12:32:32   -13.325685c -2.98  -4.42c   -0.0000
iter:  18 12:33:07   -13.325689c -3.16  -4.79c   -0.0000
iter:  19 12:33:41   -13.325683c -2.50  -5.25c   -0.0000
iter:  20 12:34:09   -13.325691c -3.64  -4.70c   -0.0000
iter:  21 12:34:36   -13.325692c -4.51  -5.11c   -0.0000
iter:  22 12:35:03   -13.325692c -5.05  -5.02c   -0.0000
iter:  23 12:35:30   -13.325692c -3.77  -4.80c   -0.0000
iter:  24 12:35:57   -13.325692c -4.25  -4.92c   -0.0000
iter:  25 12:36:24   -13.325692c -5.09  -5.45c   -0.0000
iter:  26 12:36:51   -13.325692c -5.58  -5.43c   -0.0000
iter:  27 12:37:18   -13.325692c -5.72  -5.34c   -0.0000
iter:  28 12:37:44   -13.325692c -4.34  -5.38c   -0.0000
iter:  29 12:38:11   -13.325692c -5.79  -6.04c   -0.0000
iter:  30 12:38:38   -13.325692c -7.20  -6.23c   -0.0000
iter:  31 12:39:05   -13.325692c -5.79  -5.74c   -0.0000
iter:  32 12:39:32   -13.325692c -5.61  -5.70c   -0.0000
iter:  33 12:39:59   -13.325692c -4.67  -5.44c   -0.0000
iter:  34 12:40:26   -13.325692c -6.92  -6.00c   -0.0000
iter:  35 12:40:53   -13.325692c -7.46c -6.67c   -0.0000

Occupied states converged after 88 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  12:41:03  -10.960801     2.1e+00
iter:   2  12:41:16  -11.101138     3.8e+00
iter:   3  12:41:29  -11.144664     1.3e+01
iter:   4  12:41:43  -11.167560     9.1e+00
iter:   5  12:41:57  -11.148584     7.8e+01
iter:   6  12:42:09  -11.124545     5.8e+01
iter:   7  12:42:23  -11.137012     1.8e+01
iter:   8  12:42:36  -11.138850     9.8e+00
iter:   9  12:42:49  -11.129215     4.2e+01
iter:  10  12:43:03  -11.146225     1.4e+01
iter:  11  12:43:16  -11.131720     9.8e+01
iter:  12  12:43:29  -11.053735     3.6e+02
iter:  13  12:43:42  -11.193722     3.1e+01
iter:  14  12:43:55  -11.194083     4.7e+01
iter:  15  12:44:08  -11.179230     6.3e+01
iter:  16  12:44:22  -10.520643     1.5e+03
iter:  17  12:44:35  -11.113809     1.9e+02
iter:  18  12:44:48  -11.197808     1.1e+01
iter:  19  12:45:01  -11.191755     3.6e+01
iter:  20  12:45:14  -11.194037     3.0e+01
iter:  21  12:45:27  -10.335956     2.1e+03
iter:  22  12:45:40  -11.188121     3.9e+01
iter:  23  12:45:53  -11.207210     1.3e+00
iter:  24  12:46:07  -11.208777     1.7e+00
iter:  25  12:46:20  -11.189003     4.3e+01
iter:  26  12:46:34  -11.057419     3.4e+02
iter:  27  12:46:47  -11.190354     3.3e+01
iter:  28  12:47:00  -11.204671     5.2e+00
iter:  29  12:47:13  -11.202860     1.6e+01
iter:  30  12:47:27  -11.194600     3.1e+01
iter:  31  12:47:40  -11.124699     2.0e+02
iter:  32  12:47:53  -11.198309     2.2e+01
iter:  33  12:48:06  -11.210916     4.1e+00
iter:  34  12:48:20  -11.212349     3.7e+00
iter:  35  12:48:33  -11.207728     1.0e+01
iter:  36  12:48:46  -11.207936     8.3e-01
iter:  37  12:48:59  -11.209712     1.6e+00
iter:  38  12:49:12  -11.138081     1.7e+02
iter:  39  12:49:26  -11.210523     2.1e+00
iter:  40  12:49:39  -11.212945     4.0e-01
iter:  41  12:49:52  -11.212160     3.9e+00
iter:  42  12:50:05  -11.192897     4.7e+01
iter:  43  12:50:18  -11.212098     2.2e+00
iter:  44  12:50:31  -11.213430     1.3e-01
iter:  45  12:50:44  -11.212963     1.5e+00
iter:  46  12:50:53  -11.212910     1.5e+00
iter:  47  12:51:03  -11.210763     4.5e+00
iter:  48  12:51:13  -11.213343     1.8e-01
iter:  49  12:51:23  -11.213894     3.4e-01
iter:  50  12:51:33  -11.214066     3.7e-01
iter:  51  12:51:44  -11.208122     1.3e+01
iter:  52  12:51:55  -11.213558     8.1e-01
iter:  53  12:52:05  -11.214157     7.0e-02
iter:  54  12:52:14  -11.213982     6.8e-01
iter:  55  12:52:24  -11.213643     9.2e-01
iter:  56  12:52:35  -11.211711     3.2e+00
iter:  57  12:52:46  -11.213341     3.1e-01
iter:  58  12:52:56  -11.213881     1.1e-01
iter:  59  12:53:08  -11.213965     2.1e-01
iter:  60  12:53:18  -11.213548     9.6e-01
iter:  61  12:53:28  -11.213414     1.9e-01
iter:  62  12:53:39  -11.213602     1.5e-01
iter:  63  12:53:50  -11.209112     1.1e+01
iter:  64  12:53:59  -11.213082     1.2e+00
iter:  65  12:54:10  -11.213777     3.4e-01
iter:  66  12:54:18  -11.213992     2.1e-01
iter:  67  12:54:29  -11.213729     4.1e-01
iter:  68  12:54:39  -11.213427     4.9e-01
iter:  69  12:54:50  -11.212984     1.5e+00
iter:  70  12:55:01  -11.212553     2.0e+00
iter:  71  12:55:11  -11.213134     7.4e-01
iter:  72  12:55:21  -11.213234     5.4e-01
iter:  73  12:55:31  -11.213348     1.5e-01
iter:  74  12:55:42  -11.213385     3.4e-01
iter:  75  12:55:51  -11.212790     2.0e+00
iter:  76  12:56:01  -11.213595     6.6e-02
iter:  77  12:56:11  -11.213694     3.2e-02
iter:  78  12:56:22  -11.213735     7.9e-02
iter:  79  12:56:32  -11.213799     1.2e-01
iter:  80  12:56:43  -11.213656     3.2e-01
iter:  81  12:56:54  -11.213690     2.2e-01
iter:  82  12:57:06  -11.213729     2.1e-01
iter:  83  12:57:17  -11.212112     3.9e+00
iter:  84  12:57:26  -11.211840     4.2e+00
iter:  85  12:57:37  -11.213667     1.6e-01
iter:  86  12:57:48  -11.213765     1.0e-02
iter:  87  12:57:58  -11.213557     4.9e-01
iter:  88  12:58:09  -11.213487     5.8e-01
iter:  89  12:58:19  -11.213500     2.7e-01
iter:  90  12:58:30  -11.213674     5.0e-02
iter:  91  12:58:41  -11.213564     3.2e-01
iter:  92  12:58:53  -11.213595     9.9e-02
iter:  93  12:59:03  -11.213666     2.3e-02
iter:  94  12:59:14  -11.213699     1.8e-02
iter:  95  12:59:26  -11.213488     7.5e-01
iter:  96  12:59:35  -11.213624     2.2e-01
iter:  97  12:59:46  -11.213543     1.3e-01
iter:  98  12:59:57  -11.213473     2.5e-01
iter:  99  13:00:08  -11.213343     5.7e-01
iter: 100  13:00:17  -11.213301     7.2e-01
iter: 101  13:00:26  -11.213608     9.5e-02
iter: 102  13:00:37  -11.213685     3.5e-02
iter: 103  13:00:46  -11.213639     7.4e-02
iter: 104  13:00:56  -11.213456     3.2e-01
iter: 105  13:01:07  -11.213584     3.7e-02
iter: 106  13:01:19  -11.213602     5.2e-02
iter: 107  13:01:29  -11.213538     1.0e-01
iter: 108  13:01:40  -11.213511     2.1e-01
iter: 109  13:01:50  -11.213346     3.0e-01
iter: 110  13:02:01  -11.213534     3.1e-02
iter: 111  13:02:12  -11.213605     7.0e-02
iter: 112  13:02:23  -11.213587     1.8e-01
iter: 113  13:02:33  -11.211744     5.7e+00
iter: 114  13:02:44  -11.213594     7.6e-02
iter: 115  13:02:54  -11.213633     5.6e-03
iter: 116  13:03:05  -11.213562     1.7e-01
iter: 117  13:03:14  -11.213542     7.4e-02
iter: 118  13:03:24  -11.210199     9.9e+00
iter: 119  13:03:35  -11.213371     2.2e-01
iter: 120  13:03:46  -11.213499     4.4e-02
iter: 121  13:03:57  -11.213390     6.0e-01
iter: 122  13:04:08  -11.213430     5.0e-01
iter: 123  13:04:20  -11.213327     3.6e-01
iter: 124  13:04:31  -11.213522     2.0e-02
iter: 125  13:04:42  -11.213553     1.6e-02
iter: 126  13:04:54  -11.213555     5.0e-02
iter: 127  13:05:05  -11.213411     3.1e-01
iter: 128  13:05:15  -11.211727     4.5e+00
iter: 129  13:05:25  -11.213219     4.2e-02
iter: 130  13:05:36  -11.212997     1.0e+00
iter: 131  13:05:45  -11.212691     2.1e+00
iter: 132  13:05:57  -11.212563     2.1e+00
iter: 133  13:06:07  -11.213238     4.6e-02
iter: 134  13:06:17  -11.213309     2.3e-02
iter: 135  13:06:28  -11.213269     8.1e-02
iter: 136  13:06:37  -11.213117     2.8e-01
iter: 137  13:06:46  -11.200320     3.8e+01
iter: 138  13:06:57  -11.212504     8.5e-01
iter: 139  13:07:06  -11.212730     4.4e-01
iter: 140  13:07:16  -11.210691     6.2e+00
iter: 141  13:07:27  -11.210029     7.0e+00
iter: 142  13:07:36  -11.190735     6.2e+01
iter: 143  13:07:47  -11.210343     9.8e-01
iter: 144  13:07:57  -11.210280     4.5e+00
iter: 145  13:08:08  -11.210419     3.4e+00
iter: 146  13:08:17  -11.188429     6.8e+01
iter: 147  13:08:27  -11.210192     9.9e-01
iter: 148  13:08:38  -11.209984     3.4e+00
iter: 149  13:08:48  -11.209894     1.9e+00
iter: 150  13:08:57  -11.192235     5.3e+01
iter: 151  13:09:08  -11.209188     1.3e+00
iter: 152  13:09:18  -11.209059     2.8e+00
iter: 153  13:09:29  -11.207856     4.7e+00
iter: 154  13:09:37  -11.195344     4.0e+01
iter: 155  13:09:47  -11.207016     1.0e+00
iter: 156  13:09:56  -11.207223     5.5e-01
iter: 157  13:10:07  -11.202306     1.4e+01
iter: 158  13:10:19  -11.198620     1.6e+01
iter: 159  13:10:30  -11.204169     4.0e-01
iter: 160  13:10:41  -11.204299     2.1e+00
iter: 161  13:10:52  -11.202003     7.8e+00
iter: 162  13:11:02  -11.186406     5.3e+01
iter: 163  13:11:12  -11.200116     2.6e+00
iter: 164  13:11:23  -11.201161     8.3e-01
iter: 165  13:11:34  -11.197095     1.1e+01
iter: 166  13:11:44  -11.192270     2.7e+01
iter: 167  13:11:55  -11.199858     4.0e+00
iter: 168  13:12:06  -11.200391     3.5e-01
iter: 169  13:12:17  -11.199515     2.2e+00
iter: 170  13:12:26  -11.181207     5.3e+01
iter: 171  13:12:38  -11.196802     4.8e+00
iter: 172  13:12:49  -11.198410     1.1e+00
iter: 173  13:13:00  -11.198443     6.4e-01
iter: 174  13:13:10  -11.196044     7.2e+00
iter: 175  13:13:22  -11.194249     9.5e+00
iter: 176  13:13:34  -11.196266     1.9e+00
iter: 177  13:13:45  -11.196279     1.8e+00
iter: 178  13:13:56  -11.193904     4.2e+00
iter: 179  13:14:06  -11.149173     1.3e+02
iter: 180  13:14:17  -11.194734     4.3e-02
iter: 181  13:14:27  -11.194785     3.0e-02
iter: 182  13:14:37  -11.193923     1.3e+00
iter: 183  13:14:49  -11.189678     1.2e+01
iter: 184  13:15:00  -11.192381     2.1e+00
iter: 185  13:15:11  -11.192183     6.4e-02
iter: 186  13:15:22  -11.191154     2.4e+00
iter: 187  13:15:31  -11.191292     1.5e+00
iter: 188  13:15:42  -11.188982     8.2e+00
iter: 189  13:15:54  -11.188468     9.3e+00
iter: 190  13:16:05  -11.191425     1.1e+00
iter: 191  13:16:16  -11.191924     4.4e-01
iter: 192  13:16:28  -11.191944     1.4e+00
iter: 193  13:16:39  -11.182435     3.2e+01
iter: 194  13:16:51  -11.192311     2.1e+00
iter: 195  13:17:02  -11.192875     2.4e-01
iter: 196  13:17:12  -11.192429     1.2e+00
iter: 197  13:17:24  -11.190798     5.9e+00
iter: 198  13:17:35  -11.191798     1.8e+00
iter: 199  13:17:45  -11.192166     3.1e-01
iter: 200  13:17:55  -11.191968     7.2e-01
iter: 201  13:18:05  -11.186095     1.7e+01
iter: 202  13:18:14  -11.191567     3.4e-01
iter: 203  13:18:24  -11.191839     4.0e-02
iter: 204  13:18:34  -11.191935     1.4e-01
iter: 205  13:18:46  -11.191487     1.5e+00
iter: 206  13:18:57  -11.191844     2.3e-01
iter: 207  13:19:08  -11.191813     7.9e-02
iter: 208  13:19:19  -11.191708     1.1e-01
iter: 209  13:19:29  -11.190837     2.5e+00
iter: 210  13:19:38  -11.191546     1.8e-02
iter: 211  13:19:49  -11.191592     1.7e-02
iter: 212  13:20:00  -11.191564     6.4e-02
iter: 213  13:20:11  -11.191545     6.4e-02
iter: 214  13:20:21  -11.191565     1.1e-02
iter: 215  13:20:30  -11.191515     7.0e-03
iter: 216  13:20:41  -11.191466     6.8e-02
iter: 217  13:20:51  -11.190331     3.1e+00
iter: 218  13:21:02  -11.191368     1.9e-02
iter: 219  13:21:12  -11.191391     2.8e-02
iter: 220  13:21:21  -11.191360     1.6e-01
iter: 221  13:21:31  -11.191223     4.7e-01
iter: 222  13:21:44  -11.191345     2.8e-02
iter: 223  13:21:52  -11.191311     1.8e-02
iter: 224  13:22:02  -11.191254     7.2e-02
iter: 225  13:22:12  -11.191123     2.6e-01
iter: 226  13:22:22  -11.190995     3.7e-01
iter: 227  13:22:32  -11.191143     2.5e-03
iter: 228  13:22:41  -11.191148     3.7e-02
iter: 229  13:22:50  -11.191145     5.0e-02
iter: 230  13:22:59  -11.191118     8.3e-02
iter: 231  13:23:09  -11.191142     3.6e-03
iter: 232  13:23:19  -11.191140     9.4e-04
iter: 233  13:23:29  -11.191129     2.4e-03
iter: 234  13:23:39  -11.191096     6.8e-02
iter: 235  13:23:50  -11.191095     1.2e-02
iter: 236  13:24:01  -11.191097     5.9e-04
iter: 237  13:24:12  -11.191090     6.9e-03
iter: 238  13:24:22  -11.191082     5.3e-02
iter: 239  13:24:32  -11.191101     6.0e-04
iter: 240  13:24:42  -11.191103     6.0e-04
iter: 241  13:24:52  -11.191106     1.9e-03
iter: 242  13:25:02  -11.191103     1.8e-02
iter: 243  13:25:09  -11.191107     3.7e-03
iter: 244  13:25:19  -11.191108     4.2e-04

Unoccupied orbitals converged after 244 iterations

Converged after 35 iterations.

Dipole moment: (0.000001, 0.000077, 0.258328) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.389234)
   1 H  ( 0.000000,  0.000000,  0.003005)
   2 H  ( 0.000000,  0.000000,  0.003000)
   3 H  ( 0.000000,  0.000000,  0.003000)

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

Kinetic:        +19.841747
Potential:      -20.436082
External:        +0.000000
XC:             -12.975814
Entropy (-ST):   +0.000000
Local:           +0.244457
SIC:             +0.000000
--------------------------
Free energy:    -13.325692
Extrapolated:   -13.325692

Spin contamination: 0.911243 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.12906    1.00000    -26.06170    1.00000
    1    -15.23559    1.00000    -15.51687    1.00000
    2    -15.23529    1.00000    -15.51678    1.00000
    3     -9.49426    0.00000    -12.77831    1.00000
    4     -2.55499    1.00000     -1.80429    0.00000
    5     -1.01367    0.00000     -0.04553    0.00000
    6     -1.01348    0.00000     -0.04523    0.00000
    7     -0.54213    0.00000      0.13479    0.00000
    8     -0.09488    0.00000      0.41814    0.00000
    9     -0.02380    0.00000      0.57304    0.00000
   10     -0.01535    0.00000      0.58866    0.00000
   11      0.20020    0.00000      0.71258    0.00000
   12      0.20501    0.00000      0.74317    0.00000
   13      0.27432    0.00000      0.74712    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.415     0.400   0.0% |
 Symmetrize density:                         0.015     0.015   0.0% |
Hamiltonian:                                 4.427     0.005   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:                                0.081     0.081   0.0% |
 Hartree integrate/restrict:                 0.170     0.170   0.0% |
 Poisson:                                    0.839     0.054   0.0% |
  Communicate from 1D:                       0.173     0.173   0.0% |
  Communicate from 2D:                       0.131     0.131   0.0% |
  Communicate to 1D:                         0.136     0.136   0.0% |
  Communicate to 2D:                         0.105     0.105   0.0% |
  FFT 1D:                                    0.087     0.087   0.0% |
  FFT 2D:                                    0.153     0.153   0.0% |
 XC 3D grid:                                 3.312     3.312   0.1% |
 vbar:                                       0.019     0.019   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                4022.203     5.301   0.1% |
 Apply hamiltonian:                          1.580     1.580   0.0% |
 Direct Minimisation step:                4008.747   261.121   6.4% |--|
  Get Search Direction:                   2655.227  2655.227  65.3% |-------------------------|
  Gradient unoccupied orbitals:            384.774   105.002   2.6% ||
   Apply hamiltonian:                      220.689   220.689   5.4% |-|
   Orthonormalize:                          59.083     0.128   0.0% |
    calc_s_matrix:                          12.195    12.195   0.3% |
    inverse-cholesky:                       15.315    15.315   0.4% |
    projections:                             0.087     0.087   0.0% |
    rotate_psi_s:                           31.357    31.357   0.8% |
  Inner loop:                              696.738    42.224   1.0% |
   Energy and gradients:                   158.362     2.843   0.1% |
    Unitary gradients:                      17.741    17.741   0.4% |
    e/g grid calculations:                 137.778     4.537   0.1% |
     Apply hamiltonian:                    133.241   133.241   3.3% ||
   Unitary matrix:                           0.124     0.124   0.0% |
   Update Kohn-Sham energy:                496.028     0.004   0.0% |
    Density:                                39.210     0.003   0.0% |
     Atomic density matrices:                7.167     7.167   0.2% |
     Mix:                                   27.034    27.034   0.7% |
     Multipole moments:                      1.291     1.291   0.0% |
     Pseudo density:                         3.715     3.713   0.1% |
      Symmetrize density:                    0.002     0.002   0.0% |
    Hamiltonian:                           456.814     0.485   0.0% |
     Atomic:                                 0.091     0.072   0.0% |
      XC Correction:                         0.018     0.018   0.0% |
     Calculate atomic Hamiltonians:          0.073     0.073   0.0% |
     Communicate:                            7.100     7.100   0.2% |
     Hartree integrate/restrict:            15.389    15.389   0.4% |
     New Kinetic Energy:                    43.574    43.574   1.1% |
     Poisson:                               72.469     4.170   0.1% |
      Communicate from 1D:                  11.511    11.511   0.3% |
      Communicate from 2D:                  11.870    11.870   0.3% |
      Communicate to 1D:                    11.437    11.437   0.3% |
      Communicate to 2D:                    11.730    11.730   0.3% |
      FFT 1D:                                6.702     6.702   0.2% |
      FFT 2D:                               15.049    15.049   0.4% |
     XC 3D grid:                           316.631   316.631   7.8% |--|
     vbar:                                   1.002     1.002   0.0% |
  Orthonormalize:                           10.887     0.012   0.0% |
   calc_s_matrix:                            2.110     2.110   0.1% |
   inverse-cholesky:                         3.548     3.548   0.1% |
   projections:                              0.005     0.005   0.0% |
   rotate_psi_s:                             5.212     5.212   0.1% |
 Inner loop:                                 6.109     0.625   0.0% |
  Energy and gradients:                      1.395     0.040   0.0% |
   Unitary gradients:                        0.129     0.129   0.0% |
   e/g grid calculations:                    1.225     0.046   0.0% |
    Apply hamiltonian:                       1.179     1.179   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   4.089     0.000   0.0% |
   Density:                                  0.352     0.000   0.0% |
    Atomic density matrices:                 0.066     0.066   0.0% |
    Mix:                                     0.229     0.229   0.0% |
    Multipole moments:                       0.003     0.003   0.0% |
    Pseudo density:                          0.054     0.054   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.737     0.016   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:                             0.069     0.069   0.0% |
    Hartree integrate/restrict:              0.103     0.103   0.0% |
    New Kinetic Energy:                      0.408     0.408   0.0% |
    Poisson:                                 0.545     0.046   0.0% |
     Communicate from 1D:                    0.084     0.084   0.0% |
     Communicate from 2D:                    0.091     0.091   0.0% |
     Communicate to 1D:                      0.072     0.072   0.0% |
     Communicate to 2D:                      0.065     0.065   0.0% |
     FFT 1D:                                 0.037     0.037   0.0% |
     FFT 2D:                                 0.150     0.150   0.0% |
    XC 3D grid:                              2.584     2.584   0.1% |
    vbar:                                    0.012     0.012   0.0% |
 Orthonormalize:                             0.465     0.000   0.0% |
  Orthonormalize:                            0.465     0.000   0.0% |
   calc_s_matrix:                            0.082     0.082   0.0% |
   inverse-cholesky:                         0.149     0.149   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.233     0.233   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      37.724    37.724   0.9% |
-------------------------------------------------------------------
Total:                                              4064.770 100.0%

Memory usage: 2.39 GiB
Date: Thu Aug 17 13:25:34 2023
