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

User:   aes38@compute-9
Date:   Sat Oct 21 22:46:56 2023
Arch:   x86_64
Pid:    317903
CWD:    /users/home/aes38/Rydberg/new/ammonia/SCAN
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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/pw/ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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: {ecut: 600.0,
         name: pw}
  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: 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 

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: 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: 1213.11 MiB
  Calculator: 103.52 MiB
    Density: 31.02 MiB
      Arrays: 16.72 MiB
      Localized functions: 14.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.77 MiB
      Arrays: 12.42 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.35 MiB
    Wavefunctions: 59.72 MiB
      Arrays psit_nG: 1.40 MiB
      Eigensolver: 0.25 MiB
      Projections: 0.00 MiB
      Projectors: 0.43 MiB
      PW-descriptor: 57.65 MiB

Total number of cores used: 48
Domain decomposition: 4 x 4 x 3

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

... 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.)

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
 

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: 1213.11 MiB
  Calculator: 104.95 MiB
    Density: 31.02 MiB
      Arrays: 16.72 MiB
      Localized functions: 14.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 14.20 MiB
      Arrays: 12.42 MiB
      XC: 1.43 MiB
      Poisson: 0.00 MiB
      vbar: 0.35 MiB
    Wavefunctions: 59.72 MiB
      Arrays psit_nG: 1.40 MiB
      Eigensolver: 0.25 MiB
      Projections: 0.00 MiB
      Projectors: 0.43 MiB
      PW-descriptor: 57.65 MiB

Total number of cores used: 48
Domain decomposition: 4 x 4 x 3

Number of atoms: 4
Number of atomic orbitals: 28
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   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
                         energy  eigst   dens
iter:   1 22:47:40   -20.412902  -1.09  -2.35    +0.0000
iter:   2 22:47:53   -20.418476  -2.29  -2.41    -0.0000
iter:   3 22:48:06   -20.419132  -2.20  -2.95    -0.0000
iter:   4 22:48:20   -20.419505c -2.75  -3.28    +0.0000
iter:   5 22:48:33   -20.419649c -3.60  -3.30    +0.0000
iter:   6 22:48:46   -20.419686c -3.70  -3.71    +0.0000
iter:   7 22:48:59   -20.419700c -4.33  -3.83    +0.0000
iter:   8 22:49:12   -20.419704c -5.09  -4.41c   -0.0000
iter:   9 22:49:26   -20.419705c -5.56  -4.69c   +0.0000
iter:  10 22:49:39   -20.419705c -5.67  -4.64c   +0.0000
iter:  11 22:49:52   -20.419706c -5.76  -4.74c   -0.0000
iter:  12 22:50:05   -20.419706c -6.41c -5.58c   -0.0000

Occupied states converged after 13 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  22:50:09   -0.148864     6.2e-01
iter:   2  22:50:12   -0.174577     1.9e-01
iter:   3  22:50:14   -0.187131     1.9e-01
iter:   4  22:50:16   -0.192881     3.5e-01
iter:   5  22:50:18   -0.194683     5.7e-01
iter:   6  22:50:20   -0.194187     8.0e-01
iter:   7  22:50:22   -0.193598     9.6e-01
iter:   8  22:50:24   -0.196104     9.5e-01
iter:   9  22:50:26   -0.203752     7.4e-01
iter:  10  22:50:28   -0.215491     4.2e-01
iter:  11  22:50:30   -0.226030     1.7e-01
iter:  12  22:50:32   -0.233635     3.3e-02
iter:  13  22:50:34   -0.236877     1.3e-02
iter:  14  22:50:36   -0.236712     4.1e-02
iter:  15  22:50:38   -0.238531     3.7e-03
iter:  16  22:50:40   -0.236431     8.7e-02
iter:  17  22:50:42   -0.238373     1.6e-02
iter:  18  22:50:44   -0.238669     2.2e-03
iter:  19  22:50:46   -0.238696     1.2e-03
iter:  20  22:50:49   -0.238237     2.2e-02
iter:  21  22:50:51   -0.238368     1.9e-02
iter:  22  22:50:53   -0.238728     3.1e-03
iter:  23  22:50:55   -0.238738     3.0e-03
iter:  24  22:50:57   -0.238763     1.2e-03
iter:  25  22:50:59   -0.238406     1.6e-02
iter:  26  22:51:01   -0.238760     2.8e-04

Unoccupied orbitals converged after 26 iterations

Converged after 12 iterations.

Dipole moment: (0.000000, -0.000066, -0.313719) |e|*Ang

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

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

Kinetic:        +17.697894
Potential:      -19.791007
External:        +0.000000
XC:             -18.310070
Entropy (-ST):   +0.000000
Local:           -0.016523
SIC:             +0.000000
--------------------------
Free energy:    -20.419706
Extrapolated:   -20.419706

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.33776    1.00000    -22.33776    1.00000
    1    -11.68339    1.00000    -11.68339    1.00000
    2    -11.68311    1.00000    -11.68311    1.00000
    3     -6.47433    1.00000     -6.47433    1.00000
    4     -0.16438    0.00000     -0.16438    0.00000
    5      0.09154    0.00000      0.09154    0.00000
    6      0.30703    0.00000      0.30703    0.00000
    7      0.31328    0.00000      0.31328    0.00000
    8      0.32175    0.00000      0.32175    0.00000
    9      0.34688    0.00000      0.34688    0.00000
   10      0.36634    0.00000      0.36634    0.00000
   11      0.49861    0.00000      0.49861    0.00000
   12      0.61540    0.00000      0.61540    0.00000
   13      0.61613    0.00000      0.61613    0.00000

Fermi level: -3.45032

Gap: 6.310 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.761     2.761   1.1% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 8.531     0.158   0.1% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.074     0.074   0.0% |
 Communicate:                                0.223     0.223   0.1% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.005     0.005   0.0% |
 XC 3D grid:                                 8.071     8.071   3.1% ||
PWDescriptor:                                0.597     0.597   0.2% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 242.277     0.059   0.0% |
 Apply H:                                    4.157     4.154   1.6% ||
  HMM T:                                     0.003     0.003   0.0% |
 Density:                                    2.735     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       2.300     2.300   0.9% |
  Multipole moments:                         0.003     0.003   0.0% |
  Pseudo density:                            0.430     0.430   0.2% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 226.921     0.323   0.1% |
  Apply H:                                  25.957    25.940   9.9% |---|
   HMM T:                                    0.016     0.016   0.0% |
  Density:                                  35.404     0.000   0.0% |
   Atomic density matrices:                  0.018     0.018   0.0% |
   Mix:                                     29.782    29.782  11.4% |----|
   Multipole moments:                        0.019     0.019   0.0% |
   Pseudo density:                           5.585     5.585   2.1% ||
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                      1.104     1.104   0.4% |
  Gradient unoccupied orbitals:             54.588     0.554   0.2% |
   Apply H:                                 53.873    53.839  20.6% |-------|
    HMM T:                                   0.034     0.034   0.0% |
   Orthonormalize:                           0.161     0.005   0.0% |
    calc_s_matrix:                           0.020     0.020   0.0% |
    inverse-cholesky:                        0.009     0.009   0.0% |
    projections:                             0.103     0.103   0.0% |
    rotate_psi_s:                            0.023     0.023   0.0% |
  Hamiltonian:                             109.416     2.088   0.8% |
   Atomic:                                   0.003     0.003   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.931     0.931   0.4% |
   Communicate:                              1.081     1.081   0.4% |
   New Kinetic Energy:                       0.010     0.010   0.0% |
   Poisson:                                  0.066     0.066   0.0% |
   XC 3D grid:                             105.238   105.238  40.3% |---------------|
  Orthonormalize:                            0.088     0.003   0.0% |
   Orthonormalize:                           0.008     0.000   0.0% |
    calc_s_matrix:                           0.001     0.001   0.0% |
    inverse-cholesky:                        0.002     0.002   0.0% |
    projections:                             0.004     0.004   0.0% |
    rotate_psi_s:                            0.001     0.001   0.0% |
   calc_s_matrix:                            0.012     0.012   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.049     0.049   0.0% |
   rotate_psi_s:                             0.010     0.010   0.0% |
  projections:                               0.042     0.042   0.0% |
 Hamiltonian:                                8.403     0.160   0.1% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.070     0.070   0.0% |
  Communicate:                               0.085     0.085   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.005     0.005   0.0% |
  XC 3D grid:                                8.082     8.082   3.1% ||
 projections:                                0.002     0.002   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.744     6.744   2.6% ||
-------------------------------------------------------------------
Total:                                               260.910 100.0%

Memory usage: 1.66 GiB
Date: Sat Oct 21 22:51:17 2023
