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

User:   aes38@compute-18
Date:   Sun Oct 22 00:18:53 2023
Arch:   x86_64
Pid:    306369
CWD:    /users/home/aes38/Rydberg/new/ammonia/pw/secondext
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 ../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: 1213.67 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:
  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}

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: 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.)

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: 1213.67 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: 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 00:23:05    -9.228985  +0.76  -4.51c   -2.0000          15
iter:   2 00:24:37    -9.837212  +0.37  -3.53    -2.0000          15
iter:   3 00:26:09   -10.168052  -0.04  -3.11    -2.0000          15
iter:   4 00:27:16   -10.324657  -0.12  -4.36c   -2.0000          11
iter:   5 00:28:17   -10.376488  +0.17  -4.33c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   6 00:29:31   -10.371436  -0.28  -3.84    -2.0000           6
iter:   7 00:30:33   -10.489814  -1.04  -3.50    -2.0000          10
iter:   8 00:31:10   -10.534720  -1.27  -3.82    -2.0000           6
iter:   9 00:32:54   -10.597426  -1.18  -4.03c   -2.0000          17
iter:  10 00:34:01   -10.626394  -1.07  -3.32    -2.0000          11
iter:  11 00:34:44   -10.643454  -1.36  -3.39    -2.0000           7
iter:  12 00:35:45   -10.683908  -1.14  -1.58    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  13 00:36:41   -13.112073  -0.90  -4.78c   -2.0000           4
iter:  14 00:37:05   -13.265691  -1.19  -4.32c   -2.0000           4
iter:  15 00:37:30   -13.242968  -0.71  -4.66c   -2.0000           4
iter:  16 00:37:54   -13.283427  -2.31  -4.71c   -2.0000           4
iter:  17 00:38:07   -13.284052  -2.57  -4.15c   -2.0000           2
iter:  18 00:38:25   -13.284826c -3.50  -4.52c   -2.0000           3
iter:  19 00:38:44   -13.284875c -3.47  -4.61c   -2.0000           3
iter:  20 00:38:50   -13.284932c -4.70  -4.20c   -2.0000           1
iter:  21 00:39:02   -13.284935c -5.34  -5.30c   -2.0000           2
iter:  22 00:39:08   -13.284937c -5.77  -4.46c   -2.0000           1
iter:  23 00:39:14   -13.284937c -6.08  -4.33c   -2.0000           1
iter:  24 00:39:21   -13.284937c -5.83  -4.60c   -2.0000           1
iter:  25 00:39:27   -13.284938c -6.62  -5.15c   -2.0000           1
iter:  26 00:39:33   -13.284938c -6.82  -5.48c   -2.0000           1
iter:  27 00:39:39   -13.284938c -7.13  -4.93c   -2.0000           1
iter:  28 00:39:45   -13.284938c -7.40c -4.99c   -2.0000           1

Occupied states converged after 39 e/g evaluations
Unoccupied states are not converged.

Converged after 28 iterations.

Dipole moment: (0.000124, -0.000004, 0.234712) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.488220)
   1 H  ( 0.000000,  0.000000, -0.009781)
   2 H  ( 0.000000,  0.000000, -0.009785)
   3 H  ( 0.000000,  0.000000, -0.009792)

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

Kinetic:        +18.895357
Potential:      -19.046542
External:        +0.000000
XC:             -13.131956
Entropy (-ST):   +0.000000
Local:           -0.001797
SIC:             +0.000000
--------------------------
Free energy:    -13.284938
Extrapolated:   -13.284938

Spin contamination: 0.009146 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -24.78558    1.00000    -26.10532    1.00000
    1    -14.89239    1.00000    -15.52906    1.00000
    2    -14.89227    1.00000    -15.52899    1.00000
    3     -9.11705    0.00000    -12.74382    1.00000
    4     -1.17056    0.00000     -2.58797    1.00000
    5     -0.01735    0.00000     -0.55339    0.00000
    6      0.21717    0.00000     -0.55113    0.00000
    7      0.22370    0.00000     -0.38055    0.00000
    8      0.27857    0.00000     -0.02746    0.00000
    9      0.29050    0.00000      0.20578    0.00000
   10      0.32012    0.00000      0.21710    0.00000
   11      0.45635    0.00000      0.32827    0.00000
   12      0.46220    0.00000      0.33807    0.00000
   13      0.60246    0.00000      0.41344    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.792     2.792   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.804     0.163   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.072     0.072   0.0% |
 Communicate:                                0.046     0.046   0.0% |
 Poisson:                                    0.006     0.006   0.0% |
 XC 3D grid:                                 2.516     2.516   0.2% |
PWDescriptor:                                0.601     0.601   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1246.111     0.099   0.0% |
 Apply H:                                    0.538     0.537   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.745     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.306     2.306   0.2% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.438     0.438   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1238.819     0.425   0.0% |
  Get Search Direction:                      1.098     1.098   0.1% |
  Inner loop:                             1237.113     1.653   0.1% |
   Energy and gradients:                   111.033     0.097   0.0% |
    Unitary gradients:                       0.358     0.358   0.0% |
    e/g grid calculations:                 110.579     0.975   0.1% |
     Apply H:                              109.604   109.362   8.7% |--|
      HMM T:                                 0.242     0.242   0.0% |
   Unitary matrix:                           0.068     0.068   0.0% |
   Update Kohn-Sham energy:               1124.359     0.438   0.0% |
    Density:                               553.304     0.005   0.0% |
     Atomic density matrices:                0.220     0.220   0.0% |
     Mix:                                  464.659   464.659  36.9% |--------------|
     Multipole moments:                      0.246     0.246   0.0% |
     Pseudo density:                        88.173    88.169   7.0% |--|
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                           570.617    32.547   2.6% ||
     Atomic:                                 0.047     0.046   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:         14.473    14.473   1.1% |
     Communicate:                            9.511     9.511   0.8% |
     New Kinetic Energy:                     0.154     0.154   0.0% |
     Poisson:                                1.007     1.007   0.1% |
     XC 3D grid:                           512.879   512.879  40.7% |---------------|
  Orthonormalize:                            0.184     0.007   0.0% |
   calc_s_matrix:                            0.022     0.022   0.0% |
   inverse-cholesky:                         0.012     0.012   0.0% |
   projections:                              0.111     0.111   0.0% |
   rotate_psi_s:                             0.032     0.032   0.0% |
 Hamiltonian:                                2.819     0.163   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.072     0.072   0.0% |
  Communicate:                               0.048     0.048   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.005     0.005   0.0% |
  XC 3D grid:                                2.531     2.531   0.2% |
 Orthonormalize:                             0.008     0.000   0.0% |
  Orthonormalize:                            0.008     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.003     0.003   0.0% |
   projections:                              0.003     0.003   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                              1.081     0.001   0.0% |
  calc_h_matrix:                             1.076     0.003   0.0% |
   Apply H:                                  1.072     1.070   0.1% |
    HMM T:                                   0.002     0.002   0.0% |
  diagonalize:                               0.003     0.003   0.0% |
  rotate_psi:                                0.002     0.002   0.0% |
 projections:                                0.002     0.002   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.233     7.233   0.6% |
-------------------------------------------------------------------
Total:                                              1259.543 100.0%

Memory usage: 1.62 GiB
Date: Sun Oct 22 00:39:52 2023
