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

User:   aes38@compute-5
Date:   Tue Sep 12 23:36:45 2023
Arch:   x86_64
Pid:    893694
CWD:    /users/home/aes38/Rydberg/new/ammonia/Real/firstext/Test
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: 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: {interpolation: 3,
         name: fd,
         nn: 3}
  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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

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: 144*144*136 grid
  Fine grid: 288*288*272 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 337.28 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: True,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

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

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

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 337.28 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 23:39:28   -10.772053  -1.10  -3.95    -0.0000          13
iter:   2 23:39:57   -10.803837  -1.49  -3.88    -0.0000          14
iter:   3 23:40:20   -10.816763  -0.79  -4.39c   -0.0000          11
iter:   4 23:40:56   -10.744672  +1.29  -2.25    -0.0000          18
iter:   5 23:41:18    -9.941444  +2.27  -2.49    -0.0000          10
iter:   6 23:41:40   -10.520182  +1.12  -2.52    -0.0000           1
iter:   7 23:42:04   -10.602400  +0.75  -2.63    +0.0000           1
iter:   8 23:42:27   -10.603697  +0.96  -2.69    -0.0000           1
iter:   9 23:42:49   -10.620654  +0.83  -0.76    -0.0000           1
iter:  10 23:43:12   -10.710838  +0.87  -0.82    +0.0000           1
iter:  11 23:43:35   -10.599490  +0.90  -2.59    +0.0000           1
iter:  12 23:43:58   -10.597200  +0.90  -2.69    -0.0000           1
iter:  13 23:44:21   -10.593459  +0.87  -0.77    -0.0000           1
iter:  14 23:44:44   -10.594113c +0.84  -0.77    -0.0000           1
iter:  15 23:45:07   -10.680851  +0.37  -0.75    +0.0000           1
iter:  16 23:45:30   -10.637353  +0.64  -0.77    +0.0000           1
iter:  17 23:45:53   -10.816000  -0.52  -0.72    +0.0000           1
iter:  18 23:46:16   -10.616837  +1.11  -0.78    -0.0000           1
iter:  19 23:46:39   -10.869851  -0.07  -2.64    -0.0000           1
iter:  20 23:47:02   -10.611691  +0.92  -2.51    -0.0000           1
iter:  21 23:47:25   -10.648883  +0.95  -0.78    +0.0000           1
iter:  22 23:47:48   -10.751980  +0.26  -0.76    +0.0000           1
iter:  23 23:48:11   -10.512543  +0.65  -0.87    +0.0000           1
iter:  24 23:48:34   -10.607938  +0.99  -2.54    +0.0000           1
iter:  25 23:48:57   -10.858808  -0.50  -2.59    +0.0000           1
iter:  26 23:49:20   -10.617287  +0.87  -2.55    -0.0000           1
iter:  27 23:49:43   -10.616344  +0.84  -2.67    +0.0000           1
iter:  28 23:50:15   -10.675426  +0.81  -4.14c   -0.0000           9
iter:  29 23:50:36     9.029239  +1.04  -1.70    +0.0000          10
iter:  30 23:50:59     9.488863  +3.88  -0.75    -0.0000           1
iter:  31 23:51:17     2.672350  +3.70  -5.18c   +0.0000           5
iter:  32 23:51:26    16.762553  +4.02  -4.73c   +0.0000           4
iter:  33 23:51:35    22.133488  +4.09  -5.14c   +0.0000           4
iter:  34 23:51:57    -9.451258  -0.02  -3.53    +0.0000          10
iter:  35 23:52:20   -10.843866  -0.19  -2.34    +0.0000           1
iter:  36 23:52:43   -10.853389  -0.69  -2.42    +0.0000           1
iter:  37 23:53:06   -10.855058  -0.65  -2.49    -0.0000           1
iter:  38 23:53:29   -10.857847  -0.86  -2.52    +0.0000           1
iter:  39 23:53:52   -10.859647  -0.94  -2.56    -0.0000           1
iter:  40 23:54:15   -10.861995  -1.11  -2.58    +0.0000           1
iter:  41 23:54:38   -10.864823  -1.28  -2.61    -0.0000           1
iter:  42 23:55:00   -10.866884  -1.32  -2.63    -0.0000           1
iter:  43 23:55:23   -10.868895  -1.30  -2.65    +0.0000           1
iter:  44 23:55:46   -10.871200  -1.27  -2.67    -0.0000           1
iter:  45 23:56:08   -10.873370  -1.18  -2.70    -0.0000           1
iter:  46 23:56:31   -10.879079  -0.85  -2.71    +0.0000           1
iter:  47 23:56:54   -10.784887  +0.73  -2.53    -0.0000           1
iter:  48 23:57:17   -10.781471  +0.71  -2.52    -0.0000           1
iter:  49 23:57:40   -10.783313c +0.77  -2.58    -0.0000           1
iter:  50 23:58:03   -10.782503c +0.82  -2.62    -0.0000           1
iter:  51 23:58:26   -10.779465c +0.92  -2.67    +0.0000           1
iter:  52 23:58:48   -10.775786  +0.85  -2.67    -0.0000           1
iter:  53 23:59:11   -10.773520  +0.82  -2.63    +0.0000           1
iter:  54 23:59:34   -10.771818c +0.84  -2.61    -0.0000           1
iter:  55 23:59:57   -10.769986c +0.85  -2.66    +0.0000           1
iter:  56 00:00:31   -10.166610  -1.88  -3.38    +0.0000          10
iter:  57 00:00:55   -10.855314  +0.01  -2.47    -0.0000           1
iter:  58 00:01:17   -10.867188  -0.00  -2.53    -0.0000           1
iter:  59 00:01:40   -10.862338  -0.66  -2.58    +0.0000           1
iter:  60 00:02:03   -10.867951  -0.44  -2.61    -0.0000           1
iter:  61 00:02:26   -10.819512  -0.57  -0.75    -0.0000           1
iter:  62 00:02:49   -10.823798  +0.24  -2.44    +0.0000           1
iter:  63 00:03:27   -10.844520  -1.26  -2.67    +0.0000          10
iter:  64 00:03:50   -10.855057  -1.29  -3.72    -0.0000          10
iter:  65 00:04:13   -10.861642  -1.30  -2.97    -0.0000          10
iter:  66 00:04:36   -10.866165  -1.31  -2.89    -0.0000          10
iter:  67 00:04:59   -10.869440  -1.31  -3.32    +0.0000          10
iter:  68 00:05:22   -10.871903  -1.32  -2.73    +0.0000          10
iter:  69 00:05:56   -10.873827  -1.32  -2.60    +0.0000          10
iter:  70 00:06:19   -10.873673c -1.77  -2.59    +0.0000           1
iter:  71 00:06:41   -10.874076c -1.47  -2.59    -0.0000           1
iter:  72 00:07:04   -10.873870c -1.83  -2.60    -0.0000           1
iter:  73 00:07:27   -10.873814c -1.93  -2.59    -0.0000           1
iter:  74 00:07:50   -10.873865c -1.96  -2.60    +0.0000           1
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iter: 989 06:03:47   -10.887322  -0.42  -2.77    +0.0000           1
iter: 990 06:04:10   -10.877017  +0.04  -2.61    -0.0000           1
iter: 991 06:04:33   -10.853650  +0.13  -2.70    -0.0000           1
iter: 992 06:04:55   -10.853165  -0.02  -2.75    +0.0000           1
iter: 993 06:05:18   -10.853890c -0.10  -2.78    -0.0000           1
iter: 994 06:05:40   -10.853065c +0.25  -2.75    -0.0000           1
iter: 995 06:06:03   -10.853554c -0.18  -2.80    -0.0000           1
iter: 996 06:06:25   -10.852359c -0.06  -2.80    +0.0000           1
iter: 997 06:06:48   -10.856295c -0.13  -2.73    +0.0000           1
iter: 998 06:07:10   -10.851547  -0.00  -2.76    -0.0000           1
iter: 999 06:07:33   -10.854791  -0.01  -2.75    -0.0000           1
iter:1000 06:07:55   -10.852147c -0.01  -2.77    -0.0000           1

Did not converge!

Here are some tips:

1) Make sure the geometry and spin-state is physically sound.
2) Use less aggressive density mixing.
3) Solve the eigenvalue problem more accurately at each scf-step.
4) Use a smoother distribution function for the occupation numbers.
5) Try adding more empty states.
6) Use enough k-points.
7) Don't let your structure optimization algorithm take too large steps.
8) Solve the Poisson equation more accurately.
9) Better initial guess for the wave functions.

See details here:

    https://wiki.fysik.dtu.dk/gpaw/documentation/convergence.html


