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

User:   aes38@compute-32
Date:   Sun Oct 22 13:23:09 2023
Arch:   x86_64
Pid:    913549
CWD:    /users/home/aes38/Rydberg/new/ammonia/SCAN/firstext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  6.2.2
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/pw/firstext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {ecut: 600.0,
         name: pw}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 314827 (reduced to 157414)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 147*144*140 grid
  Fine grid: 294*288*280 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 294*288*280 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1210.48 MiB
  Calculator: 91.88 MiB
    Density: 23.18 MiB
      Arrays: 12.45 MiB
      Localized functions: 10.73 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.51 MiB
      Arrays: 9.25 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.26 MiB
    Wavefunctions: 59.20 MiB
      Arrays psit_nG: 1.05 MiB
      Eigensolver: 0.19 MiB
      Projections: 0.00 MiB
      Projectors: 0.32 MiB
      PW-descriptor: 57.64 MiB

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

Number of atoms: 4
Number of atomic orbitals: 28
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 294*288*280 grid
  Using the XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1210.48 MiB
  Calculator: 92.95 MiB
    Density: 23.18 MiB
      Arrays: 12.45 MiB
      Localized functions: 10.73 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.58 MiB
      Arrays: 9.25 MiB
      XC: 1.07 MiB
      Poisson: 0.00 MiB
      vbar: 0.26 MiB
    Wavefunctions: 59.20 MiB
      Arrays psit_nG: 1.05 MiB
      Eigensolver: 0.19 MiB
      Projections: 0.00 MiB
      Projectors: 0.32 MiB
      PW-descriptor: 57.64 MiB

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

Number of atoms: 4
Number of atomic orbitals: 28
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   147     0.1471
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   140     0.1456

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 13:26:20   -14.332076  -0.98  -4.84c   -2.0000           3
iter:   2 13:27:39   -14.338147  -2.06  -5.49c   -2.0000           3
iter:   3 13:28:59   -14.338888  -2.13  -5.15c   -2.0000           3
iter:   4 13:30:19   -14.339242c -2.48  -5.44c   -2.0000           3
iter:   5 13:31:12   -14.339404c -3.23  -4.73c   -2.0000           2
iter:   6 13:32:05   -14.339436c -3.62  -4.86c   -2.0000           2
iter:   7 13:32:58   -14.339445c -4.06  -5.05c   -2.0000           2
iter:   8 13:33:52   -14.339448c -4.62  -5.08c   -2.0000           2
iter:   9 13:34:18   -14.339450c -5.00  -4.61c   -2.0000           1
iter:  10 13:34:45   -14.339450c -5.47  -4.89c   -2.0000           1
iter:  11 13:35:12   -14.339451c -5.78  -4.81c   -2.0000           1
iter:  12 13:35:39   -14.339451c -5.66  -4.98c   -2.0000           1
iter:  13 13:36:06   -14.339451c -5.95  -5.36c   -2.0000           1
iter:  14 13:36:32   -14.339451c -6.08c -5.75c   -2.0000           1

Occupied states converged after 29 e/g evaluations
Unoccupied states are not converged.

Converged after 14 iterations.

Dipole moment: (-0.000014, -0.000298, 0.262832) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.504389)
   1 H  ( 0.000000,  0.000000, -0.007355)
   2 H  ( 0.000000,  0.000000, -0.007378)
   3 H  ( 0.000000,  0.000000, -0.007377)

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

Kinetic:        +17.745103
Potential:      -17.769517
External:        +0.000000
XC:             -14.294663
Entropy (-ST):   +0.000000
Local:           -0.020373
SIC:             +0.000000
--------------------------
Free energy:    -14.339451
Extrapolated:   -14.339451

Spin contamination: 0.015809 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.57902    1.00000    -27.43251    1.00000
    1    -15.32448    1.00000    -16.00722    1.00000
    2    -15.32375    1.00000    -16.00664    1.00000
    3     -8.18002    0.00000    -13.46492    1.00000
    4     -0.97045    0.00000     -2.69859    1.00000
    5      0.01487    0.00000     -0.35262    0.00000
    6      0.02269    0.00000     -0.35126    0.00000
    7      0.04062    0.00000     -0.01998    0.00000
    8      0.22649    0.00000      0.12439    0.00000
    9      0.31842    0.00000      0.30510    0.00000
   10      0.34231    0.00000      0.32907    0.00000
   11      0.44083    0.00000      0.40114    0.00000
   12      0.44775    0.00000      0.40857    0.00000
   13      0.59944    0.00000      0.56638    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     5.525     5.525   0.7% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                17.422     0.288   0.0% |
 Atomic:                                     0.001     0.001   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.065     0.065   0.0% |
 Communicate:                                0.624     0.624   0.1% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.008     0.008   0.0% |
 XC 3D grid:                                16.436    16.436   2.0% ||
PWDescriptor:                                0.725     0.725   0.1% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                 797.257     0.090   0.0% |
 Apply H:                                    4.026     4.025   0.5% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    5.472     0.000   0.0% |
  Atomic density matrices:                   0.034     0.034   0.0% |
  Mix:                                       4.619     4.619   0.6% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.819     0.819   0.1% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 770.694     0.291   0.0% |
  Get Search Direction:                      0.783     0.783   0.1% |
  Inner loop:                              769.493     0.485   0.1% |
   Energy and gradients:                   117.077     0.019   0.0% |
    Unitary gradients:                       0.134     0.134   0.0% |
    e/g grid calculations:                 116.924     0.252   0.0% |
     Apply H:                              116.672   116.638  14.0% |-----|
      HMM T:                                 0.034     0.034   0.0% |
   Unitary matrix:                           0.031     0.031   0.0% |
   Update Kohn-Sham energy:                651.899     0.108   0.0% |
    Density:                               157.097     0.002   0.0% |
     Atomic density matrices:                0.714     0.714   0.1% |
     Mix:                                  133.706   133.706  16.1% |-----|
     Multipole moments:                      0.074     0.074   0.0% |
     Pseudo density:                        22.601    22.599   2.7% ||
      Symmetrize density:                    0.002     0.002   0.0% |
    Hamiltonian:                           494.693     8.256   1.0% |
     Atomic:                                 0.019     0.019   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          2.048     2.048   0.2% |
     Communicate:                            6.370     6.370   0.8% |
     New Kinetic Energy:                     0.050     0.050   0.0% |
     Poisson:                                0.165     0.165   0.0% |
     XC 3D grid:                           477.784   477.784  57.5% |----------------------|
  Orthonormalize:                            0.128     0.007   0.0% |
   calc_s_matrix:                            0.026     0.026   0.0% |
   inverse-cholesky:                         0.017     0.017   0.0% |
   projections:                              0.068     0.068   0.0% |
   rotate_psi_s:                             0.010     0.010   0.0% |
 Hamiltonian:                               16.959     0.283   0.0% |
  Atomic:                                    0.001     0.001   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.075     0.075   0.0% |
  Communicate:                               0.222     0.222   0.0% |
  New Kinetic Energy:                        0.002     0.002   0.0% |
  Poisson:                                   0.006     0.006   0.0% |
  XC 3D grid:                               16.370    16.370   2.0% ||
 Orthonormalize:                             0.012     0.000   0.0% |
  Orthonormalize:                            0.012     0.001   0.0% |
   calc_s_matrix:                            0.002     0.002   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.004     0.004   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 projections:                                0.003     0.003   0.0% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                       9.931     9.931   1.2% |
-------------------------------------------------------------------
Total:                                               830.863 100.0%

Memory usage: 1.73 GiB
Date: Sun Oct 22 13:37:00 2023
