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

User:   aes38@compute-73
Date:   Sun Oct 22 12:48:02 2023
Arch:   x86_64
Pid:    718476
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/mixed.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: 1207.59 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: 1207.59 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 12:49:38   -14.175559  -1.01  -4.34c   +0.0000           3
iter:   2 12:50:12   -14.181073  -2.14  -4.51c   +0.0000           3
iter:   3 12:50:45   -14.181765  -2.28  -4.97c   +0.0000           3
iter:   4 12:51:08   -14.182077c -2.63  -4.34c   +0.0000           2
iter:   5 12:51:30   -14.182202c -3.32  -4.51c   +0.0000           2
iter:   6 12:51:52   -14.182229c -3.63  -4.61c   +0.0000           2
iter:   7 12:52:14   -14.182236c -3.92  -5.02c   +0.0000           2
iter:   8 12:52:26   -14.182241c -4.56  -4.06c   +0.0000           1
iter:   9 12:52:37   -14.182242c -4.99  -4.46c   +0.0000           1
iter:  10 12:52:48   -14.182242c -5.49  -5.06c   +0.0000           1
iter:  11 12:52:59   -14.182242c -5.64  -5.00c   +0.0000           1
iter:  12 12:53:10   -14.182242c -5.69  -5.18c   +0.0000           1
iter:  13 12:53:21   -14.182242c -5.84  -5.22c   +0.0000           1
iter:  14 12:53:33   -14.182242c -5.82  -5.14c   +0.0000           1
iter:  15 12:53:44   -14.182242c -5.93  -5.91c   +0.0000           1
iter:  16 12:53:55   -14.182242c -6.12c -5.92c   +0.0000           1

Occupied states converged after 30 e/g evaluations
Unoccupied states are not converged.

Converged after 16 iterations.

Dipole moment: (-0.000004, -0.000327, 0.220909) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.401842)
   1 H  ( 0.000000,  0.000000,  0.004324)
   2 H  ( 0.000000,  0.000000,  0.004314)
   3 H  ( 0.000000,  0.000000,  0.004313)

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

Kinetic:        +16.956476
Potential:      -17.154925
External:        +0.000000
XC:             -13.964572
Entropy (-ST):   +0.000000
Local:           -0.019221
SIC:             +0.000000
--------------------------
Free energy:    -14.182242
Extrapolated:   -14.182242

Spin contamination: 0.928022 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.00955    1.00000    -27.41399    1.00000
    1    -15.64816    1.00000    -15.99100    1.00000
    2    -15.64806    1.00000    -15.98952    1.00000
    3     -8.58286    0.00000    -13.48643    1.00000
    4     -2.63651    1.00000     -1.20461    0.00000
    5     -0.38245    0.00000     -0.04580    0.00000
    6     -0.38097    0.00000     -0.04221    0.00000
    7     -0.01311    0.00000      0.02928    0.00000
    8      0.14646    0.00000      0.18320    0.00000
    9      0.30246    0.00000      0.31662    0.00000
   10      0.32707    0.00000      0.34034    0.00000
   11      0.40105    0.00000      0.43279    0.00000
   12      0.40859    0.00000      0.43918    0.00000
   13      0.55993    0.00000      0.59197    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.231     2.231   0.6% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 7.356     0.119   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.042     0.042   0.0% |
 Communicate:                                0.173     0.173   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.004     0.004   0.0% |
 XC 3D grid:                                 7.016     7.016   1.9% ||
PWDescriptor:                                0.467     0.467   0.1% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 346.369     0.042   0.0% |
 Apply H:                                    1.735     1.734   0.5% |
  HMM T:                                     0.000     0.000   0.0% |
 Density:                                    2.335     0.000   0.0% |
  Atomic density matrices:                   0.009     0.009   0.0% |
  Mix:                                       1.986     1.986   0.5% |
  Multipole moments:                         0.001     0.001   0.0% |
  Pseudo density:                            0.339     0.339   0.1% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 335.228     0.146   0.0% |
  Get Search Direction:                      0.402     0.402   0.1% |
  Inner loop:                              334.619     0.236   0.1% |
   Energy and gradients:                    52.112     0.011   0.0% |
    Unitary gradients:                       0.041     0.041   0.0% |
    e/g grid calculations:                  52.060     0.178   0.0% |
     Apply H:                               51.882    51.868  14.2% |-----|
      HMM T:                                 0.015     0.015   0.0% |
   Unitary matrix:                           0.014     0.014   0.0% |
   Update Kohn-Sham energy:                282.257     0.039   0.0% |
    Density:                                70.479     0.001   0.0% |
     Atomic density matrices:                0.252     0.252   0.1% |
     Mix:                                   60.141    60.141  16.5% |------|
     Multipole moments:                      0.010     0.010   0.0% |
     Pseudo density:                        10.075    10.075   2.8% ||
      Symmetrize density:                    0.000     0.000   0.0% |
    Hamiltonian:                           211.738     3.831   1.1% |
     Atomic:                                 0.005     0.005   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          1.289     1.289   0.4% |
     Communicate:                            1.827     1.827   0.5% |
     New Kinetic Energy:                     0.015     0.015   0.0% |
     Poisson:                                0.099     0.099   0.0% |
     XC 3D grid:                           204.672   204.672  56.1% |---------------------|
  Orthonormalize:                            0.060     0.003   0.0% |
   calc_s_matrix:                            0.009     0.009   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.036     0.036   0.0% |
   rotate_psi_s:                             0.006     0.006   0.0% |
 Hamiltonian:                                7.020     0.128   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.045     0.045   0.0% |
  Communicate:                               0.063     0.063   0.0% |
  New Kinetic Energy:                        0.000     0.000   0.0% |
  Poisson:                                   0.003     0.003   0.0% |
  XC 3D grid:                                6.780     6.780   1.9% ||
 Orthonormalize:                             0.009     0.000   0.0% |
  Orthonormalize:                            0.009     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.003     0.003   0.0% |
   rotate_psi_s:                             0.000     0.000   0.0% |
 projections:                                0.002     0.002   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.202     8.202   2.2% ||
-------------------------------------------------------------------
Total:                                               364.627 100.0%

Memory usage: 1.72 GiB
Date: Sun Oct 22 12:54:07 2023
