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

User:   aes38@compute-92
Date:   Fri Oct 13 14:34:05 2023
Arch:   x86_64
Pid:    63871
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/fourthext/8
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.3)
scipy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.0)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  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: {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: TPSS

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: 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.)

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 TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 128.58 MiB
  Calculator: 30.74 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.28 MiB
      Arrays: 8.35 MiB
      XC: 0.93 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

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

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:
  convergence: {eigenstates: 1e-06}
  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: 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: 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.)

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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 188.52 MiB
  Calculator: 30.74 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.28 MiB
      Arrays: 8.35 MiB
      XC: 0.93 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

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

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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    /         |                                                    |  
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  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
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 |            |                                                    |  
 |            |                                                    |  
 |            |                   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   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 14:34:42   -13.691733  -0.64  -3.89    -0.0000           9
iter:   2 14:35:01   -13.696251  +0.28  -4.51c   -0.0000          12
iter:   3 14:35:20   -13.701310  +0.37  -3.26    -0.0000          12
iter:   4 14:35:33   -13.710161  -0.38  -4.05c   -0.0000           9
iter:   5 14:35:47   -13.711282  -0.19  -4.66c   -0.0000          10
iter:   6 14:35:59   -13.711718c -0.13  -4.47c   -0.0000           8
iter:   7 14:36:11   -13.713880c -0.19  -4.28c   -0.0000           9
iter:   8 14:36:23   -13.715586c -0.46  -3.11    -0.0000           8
iter:   9 14:36:33   -13.715292c -0.44  -4.18c   -0.0000           7
iter:  10 14:36:45   -13.713505c -0.47  -4.19c   -0.0000           8
iter:  11 14:36:56   -13.711858c -0.37  -4.22c   -0.0000           8
iter:  12 14:37:02   -13.713337c -0.56  -4.11c   -0.0000           4
iter:  13 14:37:12   -13.713647c -0.64  -4.06c   -0.0000           7
iter:  14 14:37:24   -13.712579c -0.63  -4.39c   -0.0000           8
iter:  15 14:37:32   -13.711707c -0.70  -3.34    -0.0000           6
iter:  16 14:37:38   -13.711386c -0.73  -4.21c   -0.0000           4
iter:  17 14:37:47   -13.711064c -0.75  -3.53    -0.0000           6
iter:  18 14:37:54   -13.711549c -1.08  -3.38    -0.0000           5
iter:  19 14:38:00   -13.711557c -0.99  -4.08c   -0.0000           4
iter:  20 14:38:10   -13.711155c -1.04  -4.29c   -0.0000           7
iter:  21 14:38:16   -13.710898c -1.06  -4.36c   -0.0000           4
iter:  22 14:38:25   -13.710918c -1.28  -3.56    -0.0000           6
iter:  23 14:38:31   -13.710880c -1.45  -4.28c   -0.0000           4
iter:  24 14:38:33   -13.710787c -1.42  -3.96    -0.0000           1
iter:  25 14:38:42   -13.710760c -1.44  -4.07c   -0.0000           6
iter:  26 14:38:46   -13.710746c -1.48  -3.28    -0.0000           3
iter:  27 14:38:55   -13.710793c -1.54  -3.73    -0.0000           6
iter:  28 14:39:05   -13.710780c -1.48  -4.16c   -0.0000           7
iter:  29 14:39:07   -13.710795c -1.49  -4.04c   -0.0000           1
iter:  30 14:39:16   -13.710835c -1.79  -4.20c   -0.0000           6
iter:  31 14:39:25   -13.710824c -1.74  -3.15    -0.0000           6
iter:  32 14:39:29   -13.710805c -1.63  -3.39    -0.0000           3
iter:  33 14:39:38   -13.710803c -1.72  -3.23    -0.0000           6
iter:  34 14:39:40   -13.710766c -1.74  -4.09c   -0.0000           1
iter:  35 14:39:48   -13.710735c -1.86  -4.24c   -0.0000           6
iter:  36 14:39:59   -13.710626c -1.66  -4.40c   -0.0000           6
iter:  37 14:40:08   -13.710584c -1.58  -4.37c   -0.0000           6
iter:  38 14:40:17   -13.710596c -1.69  -4.45c   -0.0000           6
iter:  39 14:40:25   -13.710560c -1.39  -4.07c   -0.0000           6
iter:  40 14:40:34   -13.710481c -1.29  -4.02c   -0.0000           6
iter:  41 14:40:47   -13.710402c -1.12  -3.16    -0.0000           9
iter:  42 14:41:00   -13.709823c -0.72  -3.15    -0.0000           9
iter:  43 14:41:16   -13.706983c -0.20  -4.04c   -0.0000          11
iter:  44 14:41:35   -13.683461  +0.61  -4.35c   -0.0000          12
iter:  45 14:41:55   -13.642843  +0.97  -4.20c   -0.0000          14
iter:  46 14:42:11   -13.569859  +1.27  -3.57    -0.0000          11
iter:  47 14:42:45   -11.686427  +2.31  -3.71    -0.0000          22
iter:  48 14:42:59   -13.365499  +1.09  -1.59    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  49 14:43:15   -13.620690  +0.82  -0.81    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  50 14:43:31   -13.697663  +0.34  -4.48c   +0.0000           5
iter:  51 14:43:37   -13.703774  +0.44  -4.26c   +0.0000           4
iter:  52 14:43:41   -13.710729  +0.21  -3.81    +0.0000           3
iter:  53 14:43:47   -13.712427  +0.24  -4.63c   +0.0000           4
iter:  54 14:43:55   -13.692144  +0.68  -3.61    +0.0000           5
iter:  55 14:44:04   -13.617612  +1.15  -3.92    +0.0000           6
iter:  56 14:45:04   -11.846349  +1.99  -4.35c   +0.0000          40
iter:  57 14:45:29    -8.225356  +2.77  -4.05c   +0.0000          16
iter:  58 14:46:26   -11.875010  +2.09  -3.07    +0.0000          39
iter:  59 14:46:43   -13.591423  +1.34  -3.94    +0.0000          12
iter:  60 14:46:52   -13.570112  +1.25  -4.21c   +0.0000           6
iter:  61 14:47:08   -12.675547  +2.32  -4.17c   +0.0000          11
iter:  62 14:47:17   -13.671681  +0.89  -3.70    +0.0000           6
iter:  63 14:47:25   -13.519668  +1.66  -4.41c   +0.0000           6
iter:  64 14:47:40   -12.686685  +2.32  -1.79    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  65 14:48:03   -12.823377  +1.59  -1.62    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  66 14:48:21   -13.161623  +0.86  -3.39    +0.0000           6
iter:  67 14:48:32   -12.935255  +1.81  -3.96    +0.0000           8
iter:  68 14:48:44   -13.001731  +1.66  -3.18    +0.0000           8
iter:  69 14:49:00   -13.040114  +1.59  -2.72    +0.0000           9
iter:  70 14:49:12   -12.482697  +2.41  -4.58c   +0.0000           8
iter:  71 14:49:42   -13.391580  +1.34  -1.68    +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  72 14:49:58   -13.387355  +1.51  -0.77    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  73 14:50:14   -13.597903  +1.30  -0.75    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  74 14:51:05   -13.354209  +1.06  -1.82    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  75 14:51:28   -13.561667  +0.45  -2.32    -0.0000           8
iter:  76 14:51:43   -13.052737  +1.96  -4.07c   -0.0000          10
iter:  77 14:52:10   -13.493931  +1.26  -3.65    -0.0000           8
iter:  78 14:52:57   -13.627317  +0.51  -3.87    -0.0000          11
iter:  79 14:53:09   -13.634079  +0.44  -4.20c   -0.0000           9
iter:  80 14:53:19   -13.671719  +0.22  -4.08c   -0.0000           7
iter:  81 14:53:32   -13.669051  +0.71  -4.24c   -0.0000           9
iter:  82 14:53:44   -13.670281c +0.77  -3.55    -0.0000           8
iter:  83 14:53:54   -13.691098  +0.37  -3.62    -0.0000           7
iter:  84 14:54:04   -13.697567  +0.32  -3.27    -0.0000           7
iter:  85 14:54:16   -13.702280  +0.30  -3.19    -0.0000           8
iter:  86 14:54:27   -13.709907  +0.03  -3.77    -0.0000           8
iter:  87 14:54:37   -13.713412  -0.24  -3.55    -0.0000           7
iter:  88 14:54:48   -13.712891c -0.01  -3.38    -0.0000           7
iter:  89 14:54:57   -13.715896c -0.22  -3.01    -0.0000           6
iter:  90 14:55:12   -13.716902  -0.52  -2.86    -0.0000          10
iter:  91 14:55:26   -13.715220c -0.33  -3.30    -0.0000          10
iter:  92 14:55:37   -13.714000c -0.14  -3.29    -0.0000           8
iter:  93 14:55:48   -13.716003c -0.57  -3.18    -0.0000           7
iter:  94 14:56:02   -13.716034c -0.51  -3.49    -0.0000          10
iter:  95 14:56:11   -13.715305c -0.42  -3.45    -0.0000           6
iter:  96 14:56:18   -13.712552c -0.29  -4.32c   -0.0000           5
iter:  97 14:56:30   -13.713231c -0.40  -3.81    -0.0000           8
iter:  98 14:56:36   -13.714812c -0.60  -3.86    -0.0000           4
iter:  99 14:56:44   -13.713985c -0.41  -3.91    -0.0000           5
iter: 100 14:56:50   -13.713094c -0.60  -4.01c   -0.0000           4
iter: 101 14:56:58   -13.712353c -0.65  -4.41c   -0.0000           5
iter: 102 14:57:05   -13.711545c -0.55  -4.18c   -0.0000           5
iter: 103 14:57:26   -13.711323c -0.46  -1.65    -0.0000          15
iter: 104 14:57:52   -13.711172c -0.12  -3.43    -0.0000          18
iter: 105 14:58:02   -13.712461c -0.21  -4.43c   -0.0000           7
iter: 106 14:58:16   -13.711590c -0.09  -3.11    -0.0000          10
iter: 107 14:58:28   -13.713536c -0.43  -3.51    -0.0000           8
iter: 108 14:58:43   -13.711775c -0.15  -4.25c   -0.0000          11
iter: 109 14:58:55   -13.713438c -0.48  -3.37    -0.0000           7
iter: 110 14:59:09   -13.713201c -0.43  -3.64    -0.0000           9
iter: 111 14:59:19   -13.713352c -0.72  -4.17c   -0.0000           7
iter: 112 14:59:33   -13.711392c -0.25  -5.00c   -0.0000          10
iter: 113 14:59:43   -13.712811c -0.39  -4.09c   -0.0000           7
iter: 114 14:59:57   -13.710742c -0.18  -2.87    -0.0000           9
iter: 115 15:00:08   -13.713396c -0.61  -4.30c   -0.0000           8
iter: 116 15:00:22   -13.708745  -0.06  -2.96    -0.0000           8
iter: 117 15:00:31   -13.713421  -0.44  -3.17    -0.0000           6
iter: 118 15:00:42   -13.712736  -0.20  -3.65    -0.0000           8
iter: 119 15:00:53   -13.715041c -0.61  -3.41    -0.0000           7
iter: 120 15:01:09   -13.710476  +0.01  -4.32c   -0.0000          11
iter: 121 15:01:19   -13.706167  +0.19  -4.15c   -0.0000           7
iter: 122 15:01:35   -13.297172  +1.67  -3.14    -0.0000          10
iter: 123 15:01:50   -12.469828  +2.14  -2.61    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 124 15:02:11   -12.926916  +1.90  -1.70    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 125 15:02:36   -13.560977  +1.19  -1.63    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 126 15:03:06   -13.281928  +1.40  -1.73    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 127 15:03:36   -13.752246  +0.73  -4.39c   +0.0000          10
iter: 128 15:03:53   -12.734526  +2.11  -2.47    +0.0000          12
iter: 129 15:04:05   -13.329733  +0.20  -4.07c   +0.0000           8
iter: 130 15:04:15   -13.190787  +0.71  -4.35c   +0.0000           7
iter: 131 15:04:28   -13.132794  +1.43  -3.92    +0.0000           9
iter: 132 15:04:43   -13.178780  +1.44  -3.43    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 133 15:05:19   -13.577231  +0.17  -3.80    +0.0000          16
iter: 134 15:05:33   -13.658440  +0.07  -3.64    -0.0000          10
iter: 135 15:05:48   -13.786595  +0.47  -2.48    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 136 15:06:08   -13.467526  +0.86  -4.21c   +0.0000           8
iter: 137 15:06:21   -13.406967  +1.47  -3.97    -0.0000           9
iter: 138 15:06:34   -13.450439  +1.36  -3.32    -0.0000           9
iter: 139 15:08:58   -13.498802  +1.53  -1.65    -0.0000         101
iter: 140 15:09:40   -13.472519  +1.03  -3.62    -0.0000          28
iter: 141 15:09:58   -13.154781  +1.11  -4.02c   -0.0000          12
iter: 142 15:10:13   -13.762845  +0.05  -1.68    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 143 15:10:37   -13.737070  +0.72  -3.78    -0.0000           9
iter: 144 15:10:52   -13.804377  +0.93  -1.68    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 145 15:11:15   -13.650137  +0.83  -3.97    +0.0000          10
iter: 146 15:11:29   -13.672268  +0.44  -3.71    +0.0000          10
iter: 147 15:11:41   -13.673847  +0.43  -4.45c   +0.0000           8
iter: 148 15:12:03   -13.677401  +0.57  -4.36c   +0.0000          15
iter: 149 15:12:16   -13.686360  +0.63  -4.05c   +0.0000           9
iter: 150 15:12:37   -13.677626  +0.71  -4.13c   +0.0000          14
iter: 151 15:12:55   -13.698743  +0.50  -3.86    +0.0000          12
iter: 152 15:13:15   -13.711495  -0.13  -3.63    +0.0000          13
iter: 153 15:13:28   -13.698409  +0.67  -3.48    +0.0000           9
iter: 154 15:13:45   -13.705508  +0.44  -3.18    +0.0000          11
iter: 155 15:14:02   -13.712568  +0.11  -3.74    +0.0000          12
iter: 156 15:14:21   -13.713401  -0.02  -3.24    +0.0000          12
iter: 157 15:14:34   -13.716162c -0.45  -3.86    +0.0000           9
iter: 158 15:14:51   -13.714266c +0.09  -3.84    +0.0000          12
iter: 159 15:15:09   -13.715446c -0.26  -3.49    +0.0000          12
iter: 160 15:15:28   -13.715000c -0.26  -3.56    +0.0000          13
iter: 161 15:15:36   -13.715755c -0.43  -3.67    +0.0000           6
iter: 162 15:15:50   -13.713906c -0.24  -3.46    +0.0000           9
iter: 163 15:16:11   -13.715411c -0.51  -3.23    +0.0000          15
iter: 164 15:16:17   -13.714973c -0.25  -4.16c   -0.0000           4
iter: 165 15:16:45   -13.713116c -0.04  -3.21    -0.0000          19
iter: 166 15:17:11   -13.714669c -0.18  -2.54    -0.0000          18
iter: 167 15:17:15   -13.715392c -0.43  -4.27c   -0.0000           3
iter: 168 15:17:35   -13.713889c -0.24  -3.36    -0.0000          14
iter: 169 15:18:04   -13.713349c -0.17  -2.21    -0.0000          20
iter: 170 15:18:24   -13.713776c -0.28  -3.94    -0.0000          14
iter: 171 15:18:46   -13.713626c -0.30  -3.39    -0.0000          15
iter: 172 15:19:11   -13.712077c -0.05  -4.44c   -0.0000          18
iter: 173 15:19:23   -13.713268c -0.34  -4.14c   -0.0000           7
iter: 174 15:19:42   -13.711876c +0.01  -3.68    -0.0000          13
iter: 175 15:20:11   -13.714322c -0.55  -2.59    -0.0000          17
iter: 176 15:20:35   -13.713783c -0.47  -3.09    -0.0000          17
iter: 177 15:21:04   -13.714606c -1.03  -3.41    +0.0000          20
iter: 178 15:21:19   -13.714592c -0.79  -3.73    +0.0000           9
iter: 179 15:21:48   -13.713297c -0.29  -2.97    -0.0000          19
iter: 180 15:21:59   -13.713451c -0.36  -4.13c   -0.0000           7
iter: 181 15:22:26   -13.714323c -0.36  -3.68    +0.0000          18
iter: 182 15:22:38   -13.714790c -0.59  -3.92    +0.0000           8
iter: 183 15:22:57   -13.710014  +0.03  -3.73    +0.0000          13
iter: 184 15:23:10   -13.713173  -0.31  -3.52    +0.0000           8
iter: 185 15:23:30   -13.709751c +0.01  -4.09c   +0.0000          14
iter: 186 15:23:52   -13.715173  -0.43  -4.36c   +0.0000          15
iter: 187 15:24:10   -13.703450  +0.18  -4.07c   +0.0000          13
iter: 188 15:24:29   -13.713687  -0.42  -3.87    +0.0000          13
iter: 189 15:24:53   -13.713253  -0.23  -3.94    +0.0000          17
iter: 190 15:25:06   -13.715369c -0.72  -3.63    +0.0000           8
iter: 191 15:25:19   -13.706419  +0.06  -4.38c   +0.0000           9
iter: 192 15:25:39   -13.713785  -0.45  -3.21    -0.0000          14
iter: 193 15:26:01   -13.709409  +0.05  -3.55    -0.0000          16
iter: 194 15:26:20   -13.715116  -0.52  -3.74    +0.0000          13
iter: 195 15:26:32   -13.704086  +0.13  -4.04c   +0.0000           8
iter: 196 15:26:46   -13.713760  -0.42  -4.26c   +0.0000          10
iter: 197 15:27:07   -13.705943  +0.19  -4.08c   +0.0000          14
iter: 198 15:27:24   -13.714834  -0.38  -3.98    +0.0000          12
iter: 199 15:27:41   -13.704118  +0.14  -3.44    +0.0000          12
iter: 200 15:27:54   -13.713794  -0.37  -3.85    +0.0000           9
iter: 201 15:28:13   -13.709501  -0.07  -4.16c   -0.0000          13
iter: 202 15:28:33   -13.715320  -0.48  -2.89    -0.0000          14
iter: 203 15:28:52   -13.704454  +0.07  -4.04c   -0.0000          12
iter: 204 15:29:05   -13.713504  -0.37  -3.88    +0.0000           9
iter: 205 15:29:19   -13.703689  +0.15  -3.99    +0.0000          10
iter: 206 15:29:30   -13.714513  -0.38  -3.89    +0.0000           8
iter: 207 15:29:45   -13.700577  +0.21  -3.66    +0.0000          10
iter: 208 15:29:57   -13.713462  -0.31  -2.22    +0.0000           8
iter: 209 15:30:10   -13.702982  +0.13  -3.62    +0.0000           9
iter: 210 15:30:27   -13.714734  -0.33  -4.05c   +0.0000          12
iter: 211 15:30:41   -13.699011  +0.25  -3.94    +0.0000          10
iter: 212 15:30:55   -13.713747  -0.22  -4.00    +0.0000           9
iter: 213 15:31:09   -13.697646  +0.28  -3.79    +0.0000          10
iter: 214 15:31:25   -13.714397  -0.24  -3.54    -0.0000          11
iter: 215 15:31:36   -13.688445  +0.42  -4.00    -0.0000           8
iter: 216 15:31:50   -13.713182  -0.18  -3.76    -0.0000           9
iter: 217 15:32:05   -13.698197  +0.30  -3.30    -0.0000          10
iter: 218 15:32:16   -13.714736  -0.22  -3.80    -0.0000           8
iter: 219 15:32:33   -13.698279  +0.29  -4.02c   -0.0000          11
iter: 220 15:32:44   -13.714410  -0.20  -4.38c   -0.0000           8
iter: 221 15:33:00   -13.697410  +0.29  -3.42    -0.0000           8
iter: 222 15:33:13   -13.714975  -0.24  -4.00    -0.0000           9
iter: 223 15:33:27   -13.687657  +0.45  -3.63    -0.0000          10
iter: 224 15:33:39   -13.713595  -0.14  -3.79    -0.0000           8
iter: 225 15:33:53   -13.694330  +0.37  -3.25    -0.0000          10
iter: 226 15:34:06   -13.714873  -0.19  -3.76    -0.0000           9
iter: 227 15:34:22   -13.692239  +0.40  -3.90    -0.0000          11
iter: 228 15:34:34   -13.714528  -0.15  -4.24c   -0.0000           8
iter: 229 15:34:45   -13.694174  +0.35  -2.18    -0.0000           8
iter: 230 15:34:58   -13.715142  +0.73  -4.38c   -0.0000           8
iter: 231 15:35:09   -13.665622  +0.73  -4.05c   -0.0000           8
iter: 232 15:35:21   -13.711105  +0.06  -3.97    -0.0000           8
iter: 233 15:35:32   -13.692619  +0.45  -3.24    -0.0000           8
iter: 234 15:35:45   -13.715221  -0.18  -3.93    -0.0000           9
iter: 235 15:35:58   -13.704970  +0.35  -2.95    -0.0000           9
iter: 236 15:36:08   -13.715080  -0.17  -4.06c   -0.0000           7
iter: 237 15:36:20   -13.694518  +0.34  -3.67    -0.0000           8
iter: 238 15:36:33   -13.715896  -0.23  -4.17c   -0.0000           8
iter: 239 15:36:50   -13.693813  +0.35  -4.31c   -0.0000          12
iter: 240 15:37:01   -13.715178  -0.15  -4.07c   -0.0000           8
iter: 241 15:37:12   -13.695087  +0.34  -4.10c   -0.0000           7
iter: 242 15:37:23   -13.715190  -0.20  -3.97    -0.0000           7
iter: 243 15:37:37   -13.686885  +0.43  -3.88    -0.0000           9
iter: 244 15:37:49   -13.715088  -0.17  -3.96    -0.0000           8
iter: 245 15:38:01   -13.687577  +0.47  -3.61    -0.0000           8
iter: 246 15:38:12   -13.714978  -0.20  -4.46c   -0.0000           8
iter: 247 15:38:24   -13.695961  +0.33  -4.21c   -0.0000           8
iter: 248 15:38:36   -13.715146  -0.16  -4.13c   -0.0000           8
iter: 249 15:38:46   -13.685289  +0.48  -4.65c   -0.0000           7
iter: 250 15:38:59   -13.714947  -0.19  -4.30c   -0.0000           8
iter: 251 15:39:13   -13.690500  +0.44  -3.80    -0.0000           9
iter: 252 15:39:26   -13.714877  -0.12  -4.68c   -0.0000           9
iter: 253 15:39:37   -13.690323  +0.41  -4.32c   -0.0000           8
iter: 254 15:39:49   -13.715115  -0.20  -4.57c   -0.0000           8
iter: 255 15:40:05   -13.690095  +0.45  -4.27c   -0.0000          11
iter: 256 15:40:17   -13.714900  -0.15  -3.90    -0.0000           8
iter: 257 15:40:27   -13.691551  +0.39  -4.42c   -0.0000           7
iter: 258 15:40:37   -13.715133  -0.22  -3.96    -0.0000           7
iter: 259 15:40:50   -13.686042  +0.44  -3.79    -0.0000           9
iter: 260 15:41:02   -13.715183  +0.01  -3.71    -0.0000           8
iter: 261 15:41:13   -13.682998  +0.52  -3.80    -0.0000           8
iter: 262 15:41:23   -13.713526  -0.03  -3.91    -0.0000           7
iter: 263 15:41:35   -13.690811  +0.42  -3.98    -0.0000           8
iter: 264 15:41:51   -13.714228  -0.05  -3.28    -0.0000          10
iter: 265 15:42:01   -13.685743  +0.48  -4.42c   -0.0000           7
iter: 266 15:42:08   -13.714514  -0.17  -4.49c   -0.0000           5
iter: 267 15:42:20   -13.690063  +0.41  -4.06c   -0.0000           8
iter: 268 15:42:33   -13.715364  -0.17  -4.20c   -0.0000           9
iter: 269 15:42:49   -13.692964  +0.38  -4.58c   -0.0000           8
iter: 270 15:42:59   -13.714970  -0.18  -3.80    -0.0000           7
iter: 271 15:43:10   -13.692521  +0.34  -4.03c   -0.0000           8
iter: 272 15:43:29   -13.715050  -0.15  -3.83    -0.0000          13
iter: 273 15:43:39   -13.680137  +0.55  -4.05c   -0.0000           7
iter: 274 15:43:50   -13.714208  -0.15  -3.76    -0.0000           7
iter: 275 15:44:01   -13.693585  +0.37  -4.12c   -0.0000           8
iter: 276 15:44:13   -13.715063  -0.17  -4.07c   -0.0000           8
iter: 277 15:44:25   -13.684124  +0.47  -4.62c   -0.0000           8
iter: 278 15:44:36   -13.714765  -0.20  -4.14c   -0.0000           8
iter: 279 15:44:48   -13.691501  +0.43  -4.17c   -0.0000           8
iter: 280 15:45:00   -13.714771  -0.12  -4.00    -0.0000           8
iter: 281 15:45:11   -13.689867  +0.42  -3.96    -0.0000           7
iter: 282 15:45:21   -13.714702  -0.16  -3.99    -0.0000           7
iter: 283 15:45:35   -13.690535  +0.39  -3.55    -0.0000          10
iter: 284 15:45:47   -13.715099  -0.14  -4.10c   -0.0000           8
iter: 285 15:45:58   -13.685590  +0.49  -4.52c   -0.0000           8
iter: 286 15:46:12   -13.714484  -0.17  -4.70c   -0.0000           8
iter: 287 15:46:23   -13.689733  +0.74  -3.83    -0.0000           8
iter: 288 15:46:35   -13.710886  +0.25  -3.85    -0.0000           8
iter: 289 15:47:07   -13.695453  +1.48  -5.00c   -0.0000          23
iter: 290 15:47:28   -13.703802  +0.58  -4.34c   -0.0000          14
iter: 291 15:47:43   -13.709861  +0.08  -4.09c   -0.0000          10
iter: 292 15:47:53   -13.711580  +0.15  -4.36c   -0.0000           7
iter: 293 15:48:05   -13.714408  -0.17  -4.21c   -0.0000           8
iter: 294 15:48:17   -13.714397c -0.17  -4.45c   -0.0000           7
iter: 295 15:48:27   -13.715277c -0.50  -4.01c   -0.0000           7
iter: 296 15:48:38   -13.714916c -0.58  -3.95    -0.0000           8
iter: 297 15:48:48   -13.714817c -0.74  -3.86    -0.0000           7
iter: 298 15:49:04   -13.713271c -0.31  -4.38c   -0.0000          11
iter: 299 15:49:26   -13.712610c -0.48  -3.25    -0.0000          14
iter: 300 15:49:37   -13.713618c -0.72  -4.26c   -0.0000           7
iter: 301 15:49:50   -13.713099c -0.64  -3.67    -0.0000           9
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iter: 977 18:35:33   -13.691138  +0.46  -4.39c   -0.0000           8
iter: 978 18:35:44   -13.709003  -0.50  -4.38c   -0.0000           8
iter: 979 18:35:57   -13.706614  -0.20  -4.47c   -0.0000           9
iter: 980 18:36:34   -13.709981c +0.03  -4.39c   -0.0000          25
iter: 981 18:36:49   -13.709539c -0.38  -4.21c   -0.0000          10
iter: 982 18:37:04   -13.709761c -0.51  -4.63c   -0.0000          11
iter: 983 18:37:16   -13.709336c -0.53  -4.12c   -0.0000           8
iter: 984 18:37:27   -13.709435c -1.07  -4.23c   -0.0000           8
iter: 985 18:37:39   -13.709319c -1.48  -4.00c   -0.0000           8
iter: 986 18:37:53   -13.709242c -1.51  -4.45c   -0.0000           8
iter: 987 18:38:07   -13.709137c -1.31  -4.29c   -0.0000           3
iter: 988 18:38:40   -13.709189c -1.62  -4.13c   -0.0000           7
iter: 989 18:39:02   -13.709289c -1.73  -4.19c   -0.0000           8
iter: 990 18:39:12   -13.709273c -2.35  -3.46    -0.0000           7
iter: 991 18:39:17   -13.709276c -2.65  -4.82c   -0.0000           3
iter: 992 18:39:26   -13.709227c -1.69  -3.51    -0.0000           6
iter: 993 18:39:35   -13.709243c -2.16  -3.91    -0.0000           6
iter: 994 18:39:48   -13.709336c -1.91  -3.98    -0.0000           9
iter: 995 18:39:53   -13.709332c -2.01  -4.50c   -0.0000           3
iter: 996 18:40:13   -13.709138c -0.76  -2.98    -0.0000          13
iter: 997 18:40:30   -13.709217c -1.64  -3.38    -0.0000          12
iter: 998 18:40:53   -13.709403c -1.37  -3.69    -0.0000          16
iter: 999 18:41:04   -13.709291c -2.47  -4.14c   -0.0000           8
iter:1000 18:41:16   -13.709240c -2.27  -3.77    -0.0000           8

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


