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

User:   aes38@compute-92
Date:   Mon Oct  2 15:12:30 2023
Arch:   x86_64
Pid:    1905128
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/fifthext
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:  /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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/formaldehyde/Real/fifthext/mixed.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: PBE

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: -3093.460741  # 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: 132*144*144 grid
  Fine grid: 264*288*288 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 264*288*288 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: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.00 MiB
  Calculator: 30.14 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.10 MiB
      Arrays: 8.10 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 11.07 MiB
      Arrays psit_nG: 9.57 MiB
      Eigensolver: 1.50 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 4
Number of atomic orbitals: 62
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: TPSS

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: -3093.460741  # 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 264*288*288 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: [0, 1, 2]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 245.09 MiB
  Calculator: 31.04 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.00 MiB
      Arrays: 8.10 MiB
      XC: 0.90 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 11.07 MiB
      Arrays psit_nG: 9.57 MiB
      Eigensolver: 1.50 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 4
Number of atomic orbitals: 62
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   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    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:14:07   -18.475445  -0.51  -3.87    -0.0000          13
iter:   2 15:17:02   -18.487845  -0.45  -1.78    +0.0000         101
iter:   3 15:21:29   -18.488418  -0.43  -2.76    -0.0000          32
iter:   4 15:22:22   -18.489791c -1.15  -3.82    -0.0000          25
iter:   5 15:22:37   -18.490482c -1.32  -3.77    -0.0000           7
iter:   6 15:23:49   -18.489713c -0.83  -3.09    -0.0000          33
iter:   7 15:24:19   -18.491285c -1.23  -3.06    -0.0000          14
iter:   8 15:25:48   -18.490129c -1.09  -2.73    +0.0000          40
iter:   9 15:26:03   -18.491230c -1.36  -3.66    +0.0000           7
iter:  10 15:27:10   -18.486588c -0.59  -3.75    -0.0000          31
iter:  11 15:27:34   -18.491322c -1.14  -2.76    +0.0000          11
iter:  12 15:28:01   -18.487697c -0.76  -2.94    -0.0000          12
iter:  13 15:28:23   -18.491275c -1.36  -3.45    +0.0000          10
iter:  14 15:28:49   -18.483495  -0.49  -2.76    +0.0000          12
iter:  15 15:29:21   -18.491193  -0.99  -2.22    +0.0000          15
iter:  16 15:29:54   -18.484824  -0.69  -3.35    +0.0000          14
iter:  17 15:30:18   -18.490702  -1.27  -3.42    +0.0000          11
iter:  18 15:30:53   -18.481137  -0.31  -2.56    +0.0000          16
iter:  19 15:31:32   -18.491618  -1.08  -2.38    +0.0000          17
iter:  20 15:32:06   -18.489363  -0.80  -2.54    +0.0000          16
iter:  21 15:32:22   -18.491772c -1.50  -3.27    +0.0000           7
iter:  22 15:32:46   -18.486993c -0.55  -2.66    +0.0000          11
iter:  23 15:33:14   -18.491769c -1.10  -3.05    +0.0000          12
iter:  24 15:33:48   -18.487825c -0.72  -4.39c   +0.0000          14
iter:  25 15:34:03   -18.491113c -1.30  -3.48    +0.0000           7
iter:  26 15:34:36   -18.480133  -0.29  -3.35    +0.0000          15
iter:  27 15:34:58   -18.491024  -1.01  -2.96    +0.0000          10
iter:  28 15:35:26   -18.483159  -0.39  -4.23c   +0.0000          13
iter:  29 15:35:48   -18.490582  -1.15  -3.59    +0.0000          10
iter:  30 15:36:24   -18.482110  -0.39  -3.90    +0.0000          14
iter:  31 15:36:51   -18.491267  -1.01  -2.94    +0.0000          13
iter:  32 15:37:17   -18.482638  -0.45  -4.14c   +0.0000          12
iter:  33 15:37:38   -18.490451  -1.17  -3.79    +0.0000          10
iter:  34 15:38:04   -18.481650  -0.32  -4.51c   +0.0000          12
iter:  35 15:38:29   -18.491280  -1.01  -2.81    +0.0000          11
iter:  36 15:39:00   -18.486085  -0.54  -3.35    +0.0000          14
iter:  37 15:39:16   -18.490902c -1.22  -3.27    +0.0000           7
iter:  38 15:39:45   -18.485202c -0.52  -4.12c   -0.0000          14
iter:  39 15:40:14   -18.491261  -1.05  -4.10c   -0.0000          12
iter:  40 15:40:43   -18.488060  -0.68  -3.62    -0.0000          14
iter:  41 15:41:05   -18.491223c -1.24  -3.45    -0.0000          10
iter:  42 15:41:37   -18.487304c -0.61  -3.78    -0.0000          15
iter:  43 15:42:04   -18.491377c -1.04  -2.91    -0.0000          13
iter:  44 15:42:33   -18.488763c -0.72  -3.46    -0.0000          13
iter:  45 15:42:49   -18.491140c -1.17  -3.20    -0.0000           8
iter:  46 15:43:10   -18.487934c -0.70  -3.94    -0.0000          12
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iter: 285 17:37:44   -18.488563c -0.72  -2.69    -0.0000          11
iter: 286 17:37:54   -18.489095c -1.29  -2.67    -0.0000           7
iter: 287 17:38:12   -18.488436c -0.87  -3.27    +0.0000          13
iter: 288 17:38:34   -18.488945c -0.51  -3.33    -0.0000          16
iter: 289 17:38:44   -18.488905c -0.66  -3.09    -0.0000           6
iter: 290 17:38:46   -18.488887c -1.44  -4.69c   -0.0000           1
iter: 291 17:39:12   -18.488700c -1.01  -3.48    -0.0000          19
iter: 292 17:39:42   -18.488815c -1.62  -3.64    -0.0000          22
iter: 293 17:39:44   -18.488853c -1.79  -4.83c   -0.0000           1
iter: 294 17:40:17   -18.488660c -1.09  -2.87    -0.0000          23
iter: 295 17:40:27   -18.488969c +0.02  -3.03    -0.0000           7
iter: 296 17:40:47   -18.487243c -0.59  -3.31    -0.0000          12
iter: 297 17:40:58   -18.488594c -1.01  -3.26    -0.0000           8
iter: 298 17:43:06   -18.640023  -0.15  -1.81    -0.0000          90
MOM has detected variational collapse, occupied orbitals have changed
iter: 299 17:43:36   -18.488216  -0.60  -3.49    +0.0000          13
iter: 300 17:43:58   -18.489172  -1.36  -3.09    +0.0000          15
iter: 301 17:44:06   -18.489134c -1.71  -3.40    +0.0000           6
iter: 302 17:44:15   -18.488913c -1.51  -2.67    +0.0000           6
iter: 303 17:44:24   -18.488896c -1.90  -3.71    +0.0000           7
iter: 304 17:44:35   -18.489067c -1.63  -3.57    +0.0000           8
iter: 305 17:44:43   -18.488995c -2.13  -3.30    +0.0000           5
iter: 306 17:45:08   -18.488779c -1.27  -2.80    +0.0000          17
iter: 307 17:45:15   -18.488941c -1.53  -2.77    +0.0000           5
iter: 308 17:45:30   -18.489028c -1.28  -3.46    +0.0000          11
iter: 309 17:45:39   -18.489081c -1.59  -4.45c   +0.0000           6
iter: 310 17:45:51   -18.487739c -0.77  -3.83    +0.0000           9
iter: 311 17:46:04   -18.488880c -1.67  -2.90    +0.0000           9
iter: 312 17:46:14   -18.489023c -1.68  -3.98    +0.0000           7
iter: 313 17:46:22   -18.488974c -2.20  -3.28    +0.0000           6
iter: 314 17:46:32   -18.488751c -1.38  -2.48    +0.0000           7
iter: 315 17:46:42   -18.488901c -2.10  -3.02    +0.0000           7
iter: 316 17:46:58   -18.488999c -2.01  -2.80    +0.0000          12
iter: 317 17:47:00   -18.488994c -2.17  -4.69c   +0.0000           1
iter: 318 17:47:11   -18.486226c -0.71  -4.21c   +0.0000           8
iter: 319 17:47:21   -18.488816c -1.20  -3.12    +0.0000           7
iter: 320 17:50:24   -18.491505c -0.48  -1.80    +0.0000         101
iter: 321 17:50:41   -17.119781  +1.92  -4.42c   +0.0000          12
iter: 322 17:51:02   -11.061653  +2.77  -3.88    +0.0000          15
iter: 323 17:51:30    10.819014  +3.40  -5.70c   +0.0000          21
iter: 324 17:51:58    -9.769997  +2.86  -4.66c   +0.0000          19
iter: 325 17:52:11   -18.085933  +1.40  -4.29c   +0.0000           9
iter: 326 17:52:22   -18.382129  +0.79  -3.66    +0.0000           8
iter: 327 17:52:40   -18.464170  +0.24  -3.72    +0.0000          11
iter: 328 17:52:57   -18.480648  -0.17  -3.48    -0.0000          11
iter: 329 17:53:19   -18.476868  -0.10  -3.99    +0.0000          16
iter: 330 17:53:30   -18.487203  -0.46  -3.66    -0.0000           8
iter: 331 17:55:41   -18.469832  -0.11  -2.77    -0.0000          96
iter: 332 17:55:51   -18.486505  -0.78  -3.59    -0.0000           7
iter: 333 17:56:10   -18.469239  -0.03  -3.75    -0.0000          13
iter: 334 17:56:31   -18.490256  -0.89  -4.03c   -0.0000          15
iter: 335 17:56:44   -18.490459  -0.76  -3.56    -0.0000          10
iter: 336 17:56:54   -18.491256c -0.98  -4.33c   -0.0000           7
iter: 337 17:57:26   -18.490747c -0.66  -3.08    -0.0000          22
iter: 338 17:57:41   -18.491904c -1.01  -3.19    -0.0000          11
iter: 339 17:57:44   -18.492240c -1.67  -4.44c   -0.0000           2
iter: 340 17:58:02   -18.491874c -0.79  -3.15    -0.0000          12
iter: 341 17:58:16   -18.492192c -1.58  -2.79    -0.0000          10
iter: 342 17:58:19   -18.492203c -1.73  -4.32c   -0.0000           2
iter: 343 17:58:30   -18.489726c -0.86  -4.26c   -0.0000           8
iter: 344 17:58:49   -18.488785c -0.53  -3.13    -0.0000          13
iter: 345 17:59:04   -18.485827c -0.31  -4.31c   -0.0000          11
iter: 346 17:59:27   -18.490875c -0.69  -3.25    -0.0000          14
iter: 347 18:00:02   -18.490480c -0.56  -2.79    -0.0000          26
iter: 348 18:00:12   -18.492115c -1.35  -3.82    -0.0000           7
iter: 349 18:00:27   -18.492064c -0.92  -2.94    -0.0000          11
iter: 350 18:00:46   -18.492186c -1.22  -3.52    -0.0000          14
iter: 351 18:00:56   -18.491830c -0.91  -3.27    -0.0000           6
iter: 352 18:01:43   -18.460316  +0.33  -3.73    -0.0000          33
iter: 353 18:01:55   -18.488129  -0.50  -3.58    -0.0000           9
iter: 354 18:02:08   -18.480221  -0.10  -3.76    -0.0000           9
iter: 355 18:02:24   -18.490996  -0.74  -3.70    -0.0000          12
iter: 356 18:04:48   -18.486511  -0.34  -2.26    -0.0000         101
iter: 357 18:06:36   -18.609444  +0.08  -1.95    -0.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter: 358 18:07:10   -18.490768  -0.70  -2.84    -0.0000          13
iter: 359 18:07:37   -18.491679  -1.40  -3.46    -0.0000          20
iter: 360 18:07:46   -18.491995c -1.59  -4.14c   -0.0000           6
iter: 361 18:08:01   -18.491820c -0.87  -3.10    -0.0000          11
iter: 362 18:08:09   -18.492548c -1.19  -2.65    -0.0000           6
iter: 363 18:10:27   -18.493766c -0.92  -1.82    -0.0000         101
iter: 364 18:10:40   -18.477980  -0.20  -3.88    -0.0000           8
iter: 365 18:13:00   -18.449320  +0.15  -2.64    -0.0000         101
iter: 366 18:13:27   -18.479069  -0.43  -3.35    -0.0000           9
iter: 367 18:13:41   -18.484950  -0.23  -4.07c   -0.0000          10
iter: 368 18:13:58   -18.489889  -0.63  -3.56    -0.0000          10
iter: 369 18:14:05   -18.491546  -1.38  -3.54    -0.0000           5
iter: 370 18:14:23   -18.488474c -0.38  -3.49    -0.0000          13
iter: 371 18:14:40   -18.492069c -1.43  -4.03c   -0.0000          13
iter: 372 18:14:53   -18.492278c -1.70  -3.96    -0.0000           9
iter: 373 18:15:12   -18.490176c -0.67  -2.70    -0.0000          14
iter: 374 18:15:40   -18.492282c -1.68  -3.27    -0.0000          20
iter: 375 18:15:43   -18.492112c -1.67  -4.20c   -0.0000           2
iter: 376 18:16:04   -18.481834  -0.33  -3.84    -0.0000          14
iter: 377 18:16:27   -18.491435  -1.31  -2.79    -0.0000          17
iter: 378 18:16:38   -18.491261  -1.22  -3.49    -0.0000           7
iter: 379 18:16:47   -18.490275c -1.00  -3.79    -0.0000           7
iter: 380 18:19:07   -18.488085c -0.81  -1.84    -0.0000         101
iter: 381 18:19:17   -18.489893c -1.24  -4.15c   -0.0000           7
iter: 382 18:19:34   -18.491143c -0.97  -4.19c   -0.0000          12
iter: 383 18:19:45   -18.490871c -1.32  -3.33    -0.0000           8
iter: 384 18:20:09   -18.477701  -0.23  -4.28c   -0.0000          18
iter: 385 18:20:23   -18.488669  -0.77  -3.23    -0.0000           9
iter: 386 18:20:44   -18.479756  -0.14  -3.98    -0.0000          15
iter: 387 18:20:58   -18.489530  -0.82  -3.91    -0.0000           9
iter: 388 18:21:13   -18.481633  -0.16  -2.89    -0.0000          11
iter: 389 18:21:37   -18.491121  -0.87  -3.90    -0.0000          16
iter: 390 18:21:48   -18.490990  -1.01  -2.94    -0.0000           8
iter: 391 18:22:03   -18.489875c -1.03  -3.21    -0.0000          10
iter: 392 18:22:18   -18.490833c -1.55  -2.54    -0.0000          10
iter: 393 18:22:20   -18.490653c -1.82  -4.25c   -0.0000           1
iter: 394 18:22:42   -18.487427c -0.71  -3.13    -0.0000          16
iter: 395 18:23:04   -18.490309c -1.97  -2.91    -0.0000          16
iter: 396 18:23:12   -18.490288c -2.25  -3.00    -0.0000           6
iter: 397 18:23:26   -18.489857c -1.66  -3.30    -0.0000           9
iter: 398 18:23:41   -18.489887c -2.09  -3.00    -0.0000           9
iter: 399 18:23:43   -18.489751c -2.28  -4.42c   -0.0000           1
iter: 400 18:24:06   -18.485690c -0.59  -3.35    -0.0000          16
iter: 401 18:24:29   -18.488982c -0.98  -3.11    -0.0000          16
iter: 402 18:24:44   -18.488374c -0.63  -3.31    -0.0000          11
iter: 403 18:24:59   -18.490708c -1.14  -3.85    -0.0000          11
iter: 404 18:25:14   -18.487686c -0.61  -2.54    -0.0000          10
iter: 405 18:25:27   -18.490603c -1.42  -2.56    -0.0000          10
iter: 406 18:25:36   -18.490258c -1.79  -3.53    -0.0000           6
iter: 407 18:25:58   -18.488334c -0.83  -3.26    -0.0000          15
iter: 408 18:26:18   -18.490139c -1.97  -2.51    -0.0000          14
iter: 409 18:26:32   -18.489985c -2.20  -3.20    -0.0000          10
iter: 410 18:26:33   -18.489764c -2.14  -4.39c   -0.0000           1
iter: 411 18:26:51   -18.486600c -0.65  -2.77    -0.0000          13
iter: 412 18:27:08   -18.489645c -2.26  -2.71    -0.0000          12
iter: 413 18:27:10   -18.489569c -2.32  -4.72c   -0.0000           1
iter: 414 18:27:30   -18.487301c -0.77  -3.03    -0.0000          15
iter: 415 18:27:55   -18.489443c -2.15  -3.69    -0.0000          18
iter: 416 18:27:56   -18.489424c -2.34  -5.00c   -0.0000           1
iter: 417 18:28:13   -18.487595c -0.85  -3.38    -0.0000          12
iter: 418 18:28:25   -18.489086c -1.74  -2.83    -0.0000           9
iter: 419 18:28:49   -18.489490c -1.28  -2.75    -0.0000          14
iter: 420 18:29:05   -18.489447c -1.98  -3.04    -0.0000          11
iter: 421 18:29:24   -18.488633c -1.03  -2.92    -0.0000          14
iter: 422 18:29:59   -18.489136c -1.74  -3.94    -0.0000          26
iter: 423 18:30:14   -18.489589c -1.61  -3.03    -0.0000          11
iter: 424 18:30:27   -18.489465c -2.22  -3.45    -0.0000           9
iter: 425 18:30:46   -18.489121c -1.76  -3.11    -0.0000          13
iter: 426 18:30:48   -18.489227c -1.99  -4.53c   -0.0000           1
iter: 427 18:31:09   -18.486939c -0.64  -2.24    -0.0000          12
iter: 428 18:31:24   -18.489756c -1.30  -4.22c   -0.0000          11
iter: 429 18:31:46   -18.479893  -0.24  -3.78    -0.0000          16
iter: 430 18:32:01   -18.488679  -0.99  -4.48c   -0.0000          11
iter: 431 18:32:20   -18.488524  -0.55  -2.96    -0.0000          14
iter: 432 18:32:36   -18.489936c -1.21  -2.49    -0.0000          11
iter: 433 18:32:52   -18.486769c -0.63  -2.70    -0.0000          11
iter: 434 18:33:09   -18.489446c -1.51  -2.26    -0.0000          12
iter: 435 18:33:22   -18.489629c -1.13  -4.03c   -0.0000          10
iter: 436 18:33:36   -18.489419c -2.23  -3.18    -0.0000          10
iter: 437 18:33:40   -18.489370c -2.51  -4.22c   -0.0000           2
iter: 438 18:33:59   -18.488770c -1.31  -2.90    -0.0000          12
iter: 439 18:34:11   -18.489323c -2.35  -3.11    -0.0000           9
iter: 440 18:34:25   -18.489158c -2.34  -3.79    -0.0000          10
iter: 441 18:34:27   -18.489126c -2.53  -4.68c   -0.0000           1
iter: 442 18:34:43   -18.488691c -1.20  -2.78    -0.0000          12
iter: 443 18:34:56   -18.489279c -2.09  -2.46    -0.0000           9
iter: 444 18:35:18   -18.488241c -0.87  -3.47    -0.0000          16
iter: 445 18:35:30   -18.488715c -1.22  -2.73    -0.0000           9
iter: 446 18:35:51   -18.488930c -0.95  -2.81    -0.0000          14
iter: 447 18:36:01   -18.489246c -1.59  -3.48    -0.0000           7
iter: 448 18:36:18   -18.488451c -0.91  -3.19    -0.0000          13
iter: 449 18:36:45   -18.489271c -2.09  -3.72    -0.0000          18
iter: 450 18:36:54   -18.489198c -2.50  -4.61c   -0.0000           7
iter: 451 18:36:56   -18.489171c -2.89  -4.74c   -0.0000           1
iter: 452 18:37:16   -18.488094c -0.88  -4.23c   -0.0000          14
iter: 453 18:37:38   -18.489016c -2.50  -2.91    -0.0000          16
iter: 454 18:37:40   -18.489029c -2.65  -4.88c   -0.0000           1
iter: 455 18:37:56   -18.488759c -1.17  -3.00    -0.0000          11
iter: 456 18:38:13   -18.489307c -1.93  -3.98    -0.0000          12
iter: 457 18:38:31   -18.487918c -0.86  -2.39    -0.0000          13
iter: 458 18:39:50   -18.489046c -2.47  -2.04    -0.0000          23
iter: 459 18:39:59   -18.489223c -2.34  -3.67    -0.0000           7
iter: 460 18:40:01   -18.489214c -2.37  -4.99c   -0.0000           1
iter: 461 18:40:19   -18.485806c -0.67  -4.00c   -0.0000          13
iter: 462 18:40:42   -18.488654c -1.40  -2.86    -0.0000          16
iter: 463 18:41:16   -18.488537c -0.87  -3.62    -0.0000          24
iter: 464 18:41:31   -18.489381c -1.56  -3.00    -0.0000          10
iter: 465 18:41:48   -18.487632c -0.71  -2.65    -0.0000          12
iter: 466 18:42:10   -18.489128c -1.91  -2.73    -0.0000          16
iter: 467 18:42:22   -18.489202c -2.13  -3.19    -0.0000           9
iter: 468 18:42:33   -18.489127c -2.42  -4.54c   -0.0000           7
iter: 469 18:42:35   -18.489091c -2.64  -4.49c   -0.0000           1
iter: 470 18:42:49   -18.486891c -0.79  -3.72    -0.0000           9
iter: 471 18:43:06   -18.488865c -1.58  -2.99    -0.0000          12
iter: 472 18:43:21   -18.488704c -1.00  -3.68    -0.0000          11
iter: 473 18:43:37   -18.489224c -1.73  -2.79    -0.0000          12
iter: 474 18:44:08   -18.488443c -0.96  -2.50    -0.0000          22
iter: 475 18:44:22   -18.489074c -2.42  -3.47    -0.0000          10
iter: 476 18:44:24   -18.489040c -3.09  -5.04c   -0.0000           1
iter: 477 18:44:26   -18.488904c -2.33  -4.45c   -0.0000           1
iter: 478 18:44:45   -18.488544c -1.80  -2.07    -0.0000          13
iter: 479 18:44:59   -18.488851c -2.77  -3.17    -0.0000          10
iter: 480 18:45:01   -18.488858c -3.01  -5.24c   -0.0000           1
iter: 481 18:45:20   -18.488951c -1.49  -3.78    -0.0000          14
iter: 482 18:45:39   -18.488991c -2.49  -2.32    -0.0000          12
iter: 483 18:46:04   -18.488480c -1.57  -2.07    -0.0000          18
iter: 484 18:46:06   -18.488583c -1.70  -4.45c   -0.0000           1
iter: 485 18:46:22   -18.485037c -0.52  -4.24c   -0.0000          12
iter: 486 18:46:35   -18.489322c -1.16  -2.78    -0.0000           9
iter: 487 18:46:57   -18.483192  -0.37  -3.65    -0.0000          16
iter: 488 18:47:15   -18.488745  -1.12  -3.12    -0.0000          13
iter: 489 18:47:30   -18.489225  -0.80  -2.99    -0.0000          11
iter: 490 18:47:44   -18.489194c -1.95  -3.49    -0.0000          10
iter: 491 18:47:59   -18.488967c -1.63  -3.41    -0.0000          10
iter: 492 18:48:07   -18.489132c -2.60  -2.90    -0.0000           6
iter: 493 18:48:20   -18.488995c -2.28  -3.09    -0.0000           9
iter: 494 18:48:21   -18.489024c -2.48  -4.86c   -0.0000           1
iter: 495 18:48:48   -18.487811c -0.94  -3.14    -0.0000          19
iter: 496 18:49:04   -18.489045c -1.98  -2.71    -0.0000          10
iter: 497 18:49:22   -18.488547c -1.20  -3.40    -0.0000          12
iter: 498 18:49:42   -18.489068c -2.48  -2.90    -0.0000          14
iter: 499 18:49:52   -18.488866c -2.41  -4.02c   -0.0000           7
iter: 500 18:49:54   -18.488878c -2.72  -4.79c   -0.0000           1
iter: 501 18:50:09   -18.488850c -1.16  -2.85    -0.0000          11
iter: 502 18:50:27   -18.489077c -2.28  -3.65    -0.0000          13
iter: 503 18:50:39   -18.488474c -1.41  -2.76    -0.0000           8
iter: 504 18:50:50   -18.488938c -2.91  -3.37    -0.0000           8
iter: 505 18:50:52   -18.488930c -3.11  -5.07c   -0.0000           1
iter: 506 18:51:04   -18.487461c -0.85  -3.26    -0.0000           8
iter: 507 18:51:29   -18.488833c -2.57  -3.92    -0.0000          16
iter: 508 18:51:43   -18.488893c -2.21  -3.39    -0.0000          10
iter: 509 18:51:44   -18.488917c -2.52  -4.59c   -0.0000           1
iter: 510 18:52:04   -18.486159c -0.71  -3.70    -0.0000          14
iter: 511 18:52:18   -18.488771c -1.47  -2.73    -0.0000          10
iter: 512 18:52:39   -18.487238c -0.68  -3.64    -0.0000          16
iter: 513 18:52:56   -18.488946c -1.48  -3.50    -0.0000          12
iter: 514 18:53:21   -18.488066c -0.83  -4.06c   -0.0000          17
iter: 515 18:53:41   -18.488896c +0.30  -2.55    -0.0000          14
iter: 516 18:53:55   -18.488215c -0.73  -3.63    -0.0000          10
iter: 517 18:54:09   -18.488586c -0.89  -2.85    -0.0000          10
iter: 518 18:54:18   -18.488186c -0.76  -3.18    -0.0000           7
iter: 519 18:54:48   -18.488725c +0.64  -3.60    -0.0000          22
iter: 520 18:55:04   -18.489014c -0.91  -4.55c   -0.0000          11
iter: 521 18:55:13   -18.488954c -1.11  -3.37    -0.0000           7
iter: 522 18:55:29   -18.488346c -0.79  -2.78    -0.0000          11
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iter: 995 20:48:28   -18.487900c -1.16  -3.20    -0.0000          14
iter: 996 20:48:44   -18.488169c -2.45  -2.44    -0.0000          11
iter: 997 20:48:55   -18.487604c -1.49  -3.70    -0.0000           8
iter: 998 20:49:06   -18.488068c -3.53  -3.17    -0.0000           8
iter: 999 20:49:08   -18.488067c -3.86  -5.26c   -0.0000           1
iter:1000 20:49:26   -18.487810c -1.53  -3.46    -0.0000          11

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


