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

User:   aes38@compute-61
Date:   Sun Oct 22 12:47:50 2023
Arch:   x86_64
Pid:    997552
CWD:    /users/home/aes38/Rydberg/new/ammonia/SCAN/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  6.2.2
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/pw/fifthext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {ecut: 600.0,
         name: pw}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 314827 (reduced to 157414)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

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

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

Densities:
  Coarse grid: 147*144*140 grid
  Fine grid: 294*288*280 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 294*288*280 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1208.46 MiB
  Calculator: 91.88 MiB
    Density: 23.18 MiB
      Arrays: 12.45 MiB
      Localized functions: 10.73 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.51 MiB
      Arrays: 9.25 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.26 MiB
    Wavefunctions: 59.20 MiB
      Arrays psit_nG: 1.05 MiB
      Eigensolver: 0.19 MiB
      Projections: 0.00 MiB
      Projectors: 0.32 MiB
      PW-descriptor: 57.64 MiB

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

Number of atoms: 4
Number of atomic orbitals: 28
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

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

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 294*288*280 grid
  Using the XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1208.46 MiB
  Calculator: 92.95 MiB
    Density: 23.18 MiB
      Arrays: 12.45 MiB
      Localized functions: 10.73 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.58 MiB
      Arrays: 9.25 MiB
      XC: 1.07 MiB
      Poisson: 0.00 MiB
      vbar: 0.26 MiB
    Wavefunctions: 59.20 MiB
      Arrays psit_nG: 1.05 MiB
      Eigensolver: 0.19 MiB
      Projections: 0.00 MiB
      Projectors: 0.32 MiB
      PW-descriptor: 57.64 MiB

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

Number of atoms: 4
Number of atomic orbitals: 28
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   147     0.1471
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   140     0.1456

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1471

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 12:52:20   -11.814188  -1.00  -4.42c   -0.0000           9
iter:   2 12:53:54   -11.820240  -2.13  -3.77    +0.0000           7
iter:   3 12:55:14   -11.820766  -2.12  -3.20    +0.0000           6
iter:   4 12:55:54   -11.821158c -2.42  -2.43    +0.0000           3
iter:   5 12:56:49   -11.821364c -2.98  -3.85    +0.0000           4
iter:   6 12:57:42   -11.821403c -3.12  -3.61    +0.0000           4
iter:   7 12:58:22   -11.821440c -3.24  -3.29    +0.0000           3
iter:   8 12:59:56   -11.821466c -3.45  -4.88c   +0.0000           7
iter:   9 13:00:36   -11.821479c -3.57  -2.89    +0.0000           3
iter:  10 13:01:42   -11.821488c -4.11  -2.52    +0.0000           5
iter:  11 13:02:22   -11.821495c -4.61  -3.16    +0.0000           3
iter:  12 13:03:29   -11.821491c -4.15  -3.06    +0.0000           5
iter:  13 13:04:36   -11.821496c -4.73  -2.95    +0.0000           5
iter:  14 13:04:50   -11.821497c -4.99  -4.38c   +0.0000           1
iter:  15 13:05:58   -11.821495c -3.92  -3.60    +0.0000           5
iter:  16 13:06:11   -11.821498c -4.87  -4.27c   +0.0000           1
iter:  17 13:07:33   -11.821486c -3.90  -2.86    +0.0000           6
iter:  18 13:08:39   -11.821498c -4.99  -3.35    +0.0000           5
iter:  19 13:09:32   -11.821498c -5.00  -3.39    +0.0000           4
iter:  20 13:10:40   -11.821496c -4.42  -2.01    +0.0000           5
iter:  21 13:10:53   -11.821499c -5.00  -4.05c   +0.0000           1
iter:  22 13:12:02   -11.821469c -3.56  -2.33    +0.0000           5
iter:  23 13:13:24   -11.821498c -5.06  -3.66    +0.0000           6
iter:  24 13:13:37   -11.821499c -4.71  -4.15c   +0.0000           1
iter:  25 13:14:43   -11.821492c -4.11  -2.26    +0.0000           5
iter:  26 13:15:51   -11.821498c -5.18  -3.87    +0.0000           5
iter:  27 13:16:59   -11.821499c -5.28  -3.29    +0.0000           5
iter:  28 13:17:12   -11.821499c -5.24  -4.60c   +0.0000           1
iter:  29 13:18:33   -11.821484c -2.89  -3.98    +0.0000           6
iter:  30 13:19:41   -11.821499c -5.26  -2.79    +0.0000           5
iter:  31 13:20:22   -11.821500c -4.63  -3.39    +0.0000           3
iter:  32 13:21:42   -11.821406c -2.29  -3.76    +0.0000           6
iter:  33 13:23:17   -11.821497c -4.12  -4.55c   +0.0000           7
iter:  34 13:24:11   -11.821499c -4.22  -3.39    +0.0000           4
iter:  35 13:24:24   -11.821499c -4.78  -4.88c   +0.0000           1
iter:  36 13:24:37   -11.821499c -4.33  -5.03c   +0.0000           1
iter:  37 13:25:31   -11.821492c -3.34  -2.98    +0.0000           4
iter:  38 13:26:25   -11.821499c -4.34  -3.15    +0.0000           4
iter:  39 13:26:38   -11.821499c -5.04  -4.44c   +0.0000           1
iter:  40 13:27:59   -11.821491c -3.31  -3.81    +0.0000           6
iter:  41 13:29:07   -11.821498c -4.56  -3.26    +0.0000           5
iter:  42 13:29:20   -11.821499c -4.75  -4.34c   -0.0000           1
iter:  43 13:30:42   -11.821480c -3.34  -3.49    -0.0000           6
iter:  44 13:32:02   -11.821499c -4.78  -3.69    +0.0000           6
iter:  45 13:32:42   -11.821499c -5.30  -3.42    +0.0000           3
iter:  46 13:33:50   -11.821496c -3.93  -3.51    +0.0000           5
iter:  47 13:34:58   -11.821499c -5.15  -3.69    +0.0000           5
iter:  48 13:35:11   -11.821499c -5.26  -4.50c   +0.0000           1
iter:  49 13:36:32   -11.821491c -3.85  -4.48c   +0.0000           6
iter:  50 13:38:07   -11.821499c -4.84  -4.74c   +0.0000           7
iter:  51 13:38:21   -11.821499c -4.74  -4.51c   +0.0000           1
iter:  52 13:39:56   -11.821438c -2.72  -4.48c   +0.0000           7
iter:  53 13:41:17   -11.821498c -4.87  -3.71    +0.0000           6
iter:  54 13:41:58   -11.821499c -5.15  -3.26    +0.0000           3
iter:  55 13:43:05   -11.821497c -3.83  -3.39    +0.0000           5
iter:  56 13:44:26   -11.821499c -5.02  -3.72    +0.0000           6
iter:  57 13:44:39   -11.821499c -5.48  -4.65c   +0.0000           1
iter:  58 13:46:00   -11.821480c -3.30  -4.30c   +0.0000           6
iter:  59 13:47:21   -11.821499c -5.20  -3.90    +0.0000           6
iter:  60 13:47:35   -11.821499c -5.02  -4.61c   +0.0000           1
iter:  61 13:48:56   -11.821357c -2.33  -2.95    +0.0000           6
iter:  62 13:50:18   -11.821499c -4.89  -3.04    +0.0000           6
iter:  63 13:50:31   -11.821499c -5.10  -4.48c   +0.0000           1
iter:  64 13:52:05   -11.819631c -1.23  -3.25    +0.0000           7
iter:  65 13:53:40   -11.821498c -4.63  -3.37    +0.0000           7
iter:  66 13:54:48   -11.821499c -4.63  -3.10    +0.0000           5
iter:  67 13:55:02   -11.821499c -5.49  -4.58c   +0.0000           1
iter:  68 13:56:23   -11.821483c -3.79  -2.62    +0.0000           6
iter:  69 13:57:43   -11.821499c -5.31  -3.36    +0.0000           6
iter:  70 13:57:56   -11.821499c -5.41  -4.61c   +0.0000           1
iter:  71 13:59:30   -11.821474c -3.39  -3.40    +0.0000           7
iter:  72 14:00:51   -11.821499c -4.97  -3.47    -0.0000           6
iter:  73 14:01:05   -11.821499c -4.93  -4.67c   -0.0000           1
iter:  74 14:02:27   -11.821400c -2.40  -3.57    -0.0000           6
iter:  75 14:03:48   -11.821499c -4.88  -3.50    +0.0000           6
iter:  76 14:04:02   -11.821499c -5.31  -4.66c   +0.0000           1
iter:  77 14:05:48   -11.820228c -1.27  -3.04    +0.0000           8
iter:  78 14:07:22   -11.821499c -4.62  -3.49    -0.0000           7
iter:  79 14:07:36   -11.821499c -4.73  -4.53c   -0.0000           1
iter:  80 14:09:11   -11.820200c -1.15  -3.34    -0.0000           7
iter:  81 14:10:46   -11.821498c -3.96  -3.47    -0.0000           7
iter:  82 14:11:00   -11.821499c -4.07  -4.27c   -0.0000           1
iter:  83 14:12:34   -11.820235c -1.12  -3.70    -0.0000           7
iter:  84 14:13:55   -11.821498c -3.48  -2.28    -0.0000           6
iter:  85 14:15:16   -11.821494c -2.93  -3.86    +0.0000           6
iter:  86 14:15:30   -11.821499c -4.74  -4.14c   -0.0000           1
iter:  87 14:17:04   -11.821007c -1.42  -3.69    +0.0000           7
iter:  88 14:18:25   -11.821495c -3.11  -3.70    +0.0000           6
iter:  89 14:19:06   -11.821499c -3.45  -2.98    +0.0000           3
iter:  90 14:20:14   -11.821486c -2.57  -3.48    +0.0000           5
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iter: 798 05:49:24   -11.821444c -2.41  -4.70c   -0.0000          14
iter: 799 05:51:30   -11.821383c -2.21  -4.54c   -0.0000          10
iter: 800 05:54:02   -11.821507c -3.18  -4.32c   -0.0000          12
iter: 801 05:56:35   -11.821396c -2.19  -4.23c   -0.0000          12
iter: 802 05:58:53   -11.821343c -2.05  -4.12c   -0.0000          11
iter: 803 06:01:36   -11.821349c -2.17  -4.36c   -0.0000          13
iter: 804 06:03:55   -11.821490c -2.66  -3.71    -0.0000          11
iter: 805 06:06:00   -11.821523c -2.94  -4.07c   -0.0000          10
iter: 806 06:08:44   -11.821396c -2.19  -4.29c   -0.0000          13
iter: 807 06:11:40   -11.821094c -1.75  -4.53c   -0.0000          14
iter: 808 06:13:45   -11.821335c -2.12  -3.68    -0.0000          10
iter: 809 06:16:16   -11.821457c -2.39  -4.72c   -0.0000          12
iter: 810 06:18:35   -11.821398c -2.15  -3.91    -0.0000          11
iter: 811 06:21:19   -11.821411c -2.21  -3.90    -0.0000          13
iter: 812 06:23:50   -11.821321c -1.86  -4.79c   -0.0000          12
iter: 813 06:26:08   -11.821488c -2.25  -4.49c   -0.0000          11
iter: 814 06:28:52   -11.821495c -2.65  -4.05c   -0.0000          13
iter: 815 06:31:36   -11.821454c -2.44  -3.98    -0.0000          13
iter: 816 06:33:54   -11.821376c -2.11  -4.19c   -0.0000          11
iter: 817 06:35:59   -11.821522c -2.80  -3.88    -0.0000          10
iter: 818 06:38:44   -11.821544c -3.88  -4.66c   -0.0000          13
iter: 819 06:41:27   -11.821544c -2.83  -4.27c   -0.0000          13
iter: 820 06:44:11   -11.821461c -2.08  -3.77    -0.0000          13
iter: 821 06:46:42   -11.821288c -1.72  -3.84    -0.0000          12
iter: 822 06:49:26   -11.821463c -2.09  -3.01    -0.0000          13
iter: 823 06:52:09   -11.821545c -2.84  -4.52c   -0.0000          13
iter: 824 06:54:53   -11.821530c -2.90  -3.22    -0.0000          13
iter: 825 06:57:38   -11.821542c -3.71  -3.78    -0.0000          13
iter: 826 07:00:21   -11.821350c -1.99  -4.29c   -0.0000          13
iter: 827 07:03:06   -11.820929c -1.53  -4.44c   -0.0000          13
iter: 828 07:05:38   -11.820324c -1.24  -3.93    -0.0000          12
iter: 829 07:07:45   -11.819537c -1.03  -4.01c   -0.0000          10
iter: 830 07:10:16   -11.818573c -0.87  -3.70    -0.0000          12
iter: 831 07:13:01   -11.819490c -1.03  -4.34c   -0.0000          13
iter: 832 07:15:59   -11.817783c -0.81  -4.21c   -0.0000          14
iter: 833 07:18:56   -11.815403  -0.62  -4.67c   -0.0000          14
iter: 834 07:21:39   -11.812476  -0.47  -4.65c   -0.0000          13
iter: 835 07:24:10   -11.808550  -0.32  -3.37    -0.0000          12
iter: 836 07:27:46   -11.793479  -0.07  -3.37    -0.0000          17
iter: 837 07:30:55   -11.809284  -0.33  -3.43    -0.0000          15
iter: 838 07:33:39   -11.818917  -0.84  -4.45c   -0.0000          13
iter: 839 07:37:01   -11.815827  -0.61  -4.81c   -0.0000          16
iter: 840 07:40:49   -11.811610  -0.44  -4.48c   -0.0000          18
iter: 841 07:46:54   -11.806315  -0.31  -4.20c   -0.0000          29
iter: 842 07:51:07   -11.801284  -0.23  -3.95    -0.0000          20
iter: 843 07:55:34   -11.800253  -0.13  -4.16c   -0.0000          21
iter: 844 08:00:14   -11.803504c -0.18  -4.61c   -0.0000          22
iter: 845 08:08:38   -12.044222  +1.16  -1.88    -0.0000          40
MOM has detected variational collapse, occupied orbitals have changed
iter: 846 08:12:39   -11.820408  -1.40  -3.95    +0.0000           7
iter: 847 08:13:54   -11.821461  -1.65  -3.99    -0.0000           6
iter: 848 08:14:58   -11.821830c -2.55  -3.47    +0.0000           5
iter: 849 08:16:01   -11.821847c -2.12  -3.32    +0.0000           5
iter: 850 08:16:52   -11.821995c -2.91  -3.74    +0.0000           4
iter: 851 08:18:08   -11.821858c -2.27  -3.44    +0.0000           6
iter: 852 08:19:24   -11.822080c -2.82  -3.74    +0.0000           6
iter: 853 08:19:50   -11.822102c -3.26  -3.84    +0.0000           2
iter: 854 08:20:29   -11.822122c -3.32  -3.51    +0.0000           3
iter: 855 08:20:54   -11.822144c -3.37  -3.56    +0.0000           2
iter: 856 08:22:09   -11.822141c -2.51  -3.73    +0.0000           6
iter: 857 08:23:01   -11.822236c -2.71  -3.55    +0.0000           4
iter: 858 08:23:51   -11.822308c -2.61  -3.52    +0.0000           4
iter: 859 08:25:45   -11.821526c -0.96  -4.29c   +0.0000           9
iter: 860 08:27:39   -11.818269  -0.51  -3.26    +0.0000           9
iter: 861 08:29:19   -11.822014c -1.02  -3.59    +0.0000           8
iter: 862 08:30:23   -11.823710  -1.92  -3.96    +0.0000           5
iter: 863 08:31:26   -11.824784c -2.19  -4.30c   +0.0000           5
iter: 864 08:33:20   -11.825866c -2.46  -4.40c   -0.0000           9
iter: 865 08:35:01   -11.825991c -2.23  -3.65    +0.0000           8
iter: 866 08:36:30   -11.826146c -2.44  -4.41c   +0.0000           7
iter: 867 08:38:11   -11.826411c -2.45  -3.78    +0.0000           8
iter: 868 08:39:39   -11.826551c -2.97  -3.79    +0.0000           7
iter: 869 08:41:09   -11.826716c -3.04  -3.54    +0.0000           7
iter: 870 08:42:00   -11.826761c -2.76  -3.85    +0.0000           4
iter: 871 08:43:54   -11.826790c -2.44  -4.42c   +0.0000           9
iter: 872 08:44:57   -11.826835c -2.57  -4.11c   +0.0000           5
iter: 873 08:46:51   -11.826716c -2.61  -4.54c   +0.0000           9
iter: 874 08:48:19   -11.826723c -2.43  -3.74    +0.0000           7
iter: 875 08:50:00   -11.826896c -3.02  -3.03    +0.0000           8
iter: 876 08:51:28   -11.826940c -3.74  -3.40    +0.0000           7
iter: 877 08:53:11   -11.826946c -4.26  -4.34c   -0.0000           8
iter: 878 08:53:50   -11.826949c -4.39  -3.57    -0.0000           3
iter: 879 08:55:31   -11.826945c -3.43  -3.49    -0.0000           8
iter: 880 08:56:22   -11.826956c -4.03  -4.32c   -0.0000           4
iter: 881 08:58:03   -11.826954c -3.99  -3.14    -0.0000           8
iter: 882 08:59:06   -11.826961c -4.64  -3.30    -0.0000           5
iter: 883 08:59:31   -11.826962c -4.80  -4.24c   -0.0000           2
iter: 884 09:01:11   -11.826941c -3.73  -4.24c   -0.0000           8
iter: 885 09:02:40   -11.826961c -4.91  -4.64c   -0.0000           7
iter: 886 09:02:52   -11.826962c -5.16  -4.41c   -0.0000           1
iter: 887 09:04:33   -11.826910c -3.34  -4.07c   -0.0000           8
iter: 888 09:06:02   -11.826962c -5.00  -4.21c   -0.0000           7
iter: 889 09:06:14   -11.826963c -5.32  -4.35c   -0.0000           1
iter: 890 09:07:43   -11.826873c -3.17  -3.50    -0.0000           7
iter: 891 09:09:12   -11.826961c -4.90  -4.38c   +0.0000           7
iter: 892 09:09:37   -11.826964c -5.17  -4.08c   +0.0000           2
iter: 893 09:11:18   -11.826906c -3.41  -4.33c   +0.0000           8
iter: 894 09:12:46   -11.826961c -4.94  -4.07c   +0.0000           7
iter: 895 09:13:50   -11.826962c -5.53  -3.36    +0.0000           5
iter: 896 09:14:03   -11.826963c -5.81  -5.13c   +0.0000           1
iter: 897 09:15:32   -11.826954c -3.77  -3.82    +0.0000           7
iter: 898 09:17:00   -11.826963c -5.41  -4.61c   +0.0000           7
iter: 899 09:17:12   -11.826963c -5.83  -5.00c   +0.0000           1
iter: 900 09:18:41   -11.826952c -3.82  -4.45c   +0.0000           7
iter: 901 09:20:10   -11.826963c -5.40  -4.08c   +0.0000           7
iter: 902 09:20:22   -11.826963c -5.76  -4.87c   +0.0000           1
iter: 903 09:21:50   -11.826946c -3.62  -4.08c   +0.0000           7
iter: 904 09:23:32   -11.826963c -5.34  -4.61c   +0.0000           8
iter: 905 09:23:44   -11.826963c -5.74  -4.74c   +0.0000           1
iter: 906 09:25:13   -11.826926c -3.40  -3.75    +0.0000           7
iter: 907 09:26:42   -11.826963c -5.35  -4.37c   +0.0000           7
iter: 908 09:27:07   -11.826963c -5.66  -4.38c   +0.0000           2
iter: 909 09:28:37   -11.826952c -3.94  -3.91    +0.0000           7
iter: 910 09:30:05   -11.826963c -5.45  -3.96    +0.0000           7
iter: 911 09:30:19   -11.826963c -5.63  -4.61c   +0.0000           1
iter: 912 09:31:48   -11.826837c -3.04  -2.67    +0.0000           7
iter: 913 09:33:28   -11.826962c -5.23  -4.53c   +0.0000           8
iter: 914 09:33:54   -11.826963c -5.47  -4.07c   +0.0000           2
iter: 915 09:35:35   -11.826915c -3.47  -3.95    -0.0000           8
iter: 916 09:37:29   -11.826962c -5.09  -4.36c   -0.0000           9
iter: 917 09:38:07   -11.826963c -5.34  -3.85    -0.0000           3
iter: 918 09:39:35   -11.826915c -3.39  -3.27    -0.0000           7
iter: 919 09:41:04   -11.826962c -5.05  -4.16c   -0.0000           7
iter: 920 09:41:29   -11.826963c -5.24  -4.05c   -0.0000           2
iter: 921 09:43:10   -11.826566c -2.69  -2.63    -0.0000           8
iter: 922 09:44:51   -11.826961c -4.72  -4.24c   -0.0000           8
iter: 923 09:46:32   -11.826962c -4.95  -3.88    -0.0000           8
iter: 924 09:47:10   -11.826964c -5.15  -3.84    -0.0000           3
iter: 925 09:48:51   -11.826807c -3.08  -2.68    -0.0000           8
iter: 926 09:50:33   -11.826962c -4.87  -4.53c   -0.0000           8
iter: 927 09:52:14   -11.826962c -5.33  -3.72    -0.0000           8
iter: 928 09:52:39   -11.826963c -5.52  -4.22c   -0.0000           2
iter: 929 09:54:33   -11.824536c -1.95  -4.30c   -0.0000           9
iter: 930 09:56:41   -11.826960c -4.63  -4.59c   -0.0000          10
iter: 931 09:58:22   -11.826948c -4.01  -3.59    -0.0000           8
iter: 932 10:00:03   -11.826963c -5.65  -4.99c   -0.0000           8
iter: 933 10:00:15   -11.826963c -5.92  -5.50c   -0.0000           1
iter: 934 10:00:40   -11.826963c -4.87  -4.06c   +0.0000           2
iter: 935 10:00:53   -11.826963c -5.14  -4.96c   +0.0000           1
iter: 936 10:01:06   -11.826963c -4.76  -4.46c   +0.0000           1
iter: 937 10:01:19   -11.826963c -5.25  -4.59c   +0.0000           1
iter: 938 10:01:43   -11.826963c -4.62  -4.17c   -0.0000           2
iter: 939 10:01:56   -11.826963c -4.78  -4.44c   -0.0000           1
iter: 940 10:02:22   -11.826963c -5.15  -4.11c   -0.0000           2
iter: 941 10:02:59   -11.826962c -4.28  -3.74    -0.0000           3
iter: 942 10:03:12   -11.826962c -4.46  -4.16c   -0.0000           1
iter: 943 10:03:50   -11.826963c -4.83  -3.44    -0.0000           3
iter: 944 10:04:03   -11.826963c -5.49  -5.12c   -0.0000           1
iter: 945 10:04:15   -11.826963c -5.13  -4.71c   -0.0000           1
iter: 946 10:04:54   -11.826963c -4.68  -3.78    -0.0000           3
iter: 947 10:05:06   -11.826963c -5.40  -4.88c   -0.0000           1
iter: 948 10:05:19   -11.826963c -4.95  -4.53c   -0.0000           1
iter: 949 10:05:32   -11.826963c -5.02  -4.80c   -0.0000           1
iter: 950 10:06:22   -11.826963c -5.05  -3.98    -0.0000           4
iter: 951 10:06:35   -11.826963c -5.04  -4.52c   -0.0000           1
iter: 952 10:07:51   -11.826928c -3.26  -4.15c   -0.0000           6
iter: 953 10:08:54   -11.826963c -5.42  -4.72c   -0.0000           5
iter: 954 10:09:06   -11.826963c -5.58  -4.52c   -0.0000           1
iter: 955 10:09:57   -11.826956c -3.89  -3.45    -0.0000           4
iter: 956 10:10:48   -11.826963c -5.36  -3.58    -0.0000           4
iter: 957 10:11:00   -11.826963c -5.61  -4.51c   -0.0000           1
iter: 958 10:12:42   -11.826946c -3.67  -3.35    -0.0000           8
iter: 959 10:13:33   -11.826964c -4.75  -3.35    -0.0000           4
iter: 960 10:15:02   -11.826942c -3.76  -3.20    -0.0000           7
iter: 961 10:16:32   -11.826962c -4.97  -4.88c   -0.0000           7
iter: 962 10:16:44   -11.826964c -5.23  -4.44c   -0.0000           1
iter: 963 10:18:13   -11.826906c -3.36  -3.52    -0.0000           7
iter: 964 10:19:41   -11.826962c -5.00  -4.07c   -0.0000           7
iter: 965 10:19:54   -11.826964c -5.17  -4.36c   -0.0000           1
iter: 966 10:21:22   -11.826848c -3.05  -3.30    -0.0000           7
iter: 967 10:22:51   -11.826962c -4.87  -4.11c   -0.0000           7
iter: 968 10:23:55   -11.826963c -5.32  -3.55    -0.0000           5
iter: 969 10:24:07   -11.826963c -5.69  -4.91c   -0.0000           1
iter: 970 10:25:36   -11.826947c -3.64  -3.86    -0.0000           7
iter: 971 10:27:05   -11.826963c -5.60  -4.36c   -0.0000           7
iter: 972 10:27:17   -11.826963c -5.81  -4.91c   -0.0000           1
iter: 973 10:28:46   -11.826949c -3.64  -1.86    +0.0000           7
iter: 974 10:30:14   -11.826963c -5.60  -4.37c   -0.0000           7
iter: 975 10:30:26   -11.826963c -5.81  -4.86c   -0.0000           1
iter: 976 10:31:56   -11.826936c -3.44  -3.97    -0.0000           7
iter: 977 10:33:24   -11.826963c -5.43  -4.41c   -0.0000           7
iter: 978 10:33:37   -11.826963c -5.75  -4.65c   -0.0000           1
iter: 979 10:35:19   -11.826878c -3.09  -4.49c   -0.0000           8
iter: 980 10:36:47   -11.826963c -5.41  -3.86    -0.0000           7
iter: 981 10:37:13   -11.826964c -5.59  -4.28c   +0.0000           2
iter: 982 10:38:43   -11.826947c -3.86  -4.06c   +0.0000           7
iter: 983 10:40:11   -11.826963c -5.33  -4.23c   -0.0000           7
iter: 984 10:40:36   -11.826963c -5.61  -4.08c   -0.0000           2
iter: 985 10:42:18   -11.826919c -3.47  -4.18c   -0.0000           8
iter: 986 10:43:47   -11.826963c -5.31  -3.97    -0.0000           7
iter: 987 10:44:24   -11.826964c -5.46  -3.93    -0.0000           3
iter: 988 10:45:53   -11.826938c -3.71  -3.96    -0.0000           7
iter: 989 10:47:22   -11.826963c -5.15  -4.20c   -0.0000           7
iter: 990 10:48:00   -11.826964c -5.53  -3.96    -0.0000           3
iter: 991 10:49:42   -11.826928c -3.58  -4.67c   -0.0000           8
iter: 992 10:51:10   -11.826963c -5.26  -4.26c   -0.0000           7
iter: 993 10:51:36   -11.826964c -5.43  -4.11c   -0.0000           2
iter: 994 10:53:17   -11.826460c -2.58  -3.56    -0.0000           8
iter: 995 10:54:59   -11.826962c -4.87  -3.90    -0.0000           8
iter: 996 10:56:28   -11.826962c -4.97  -4.38c   -0.0000           7
iter: 997 10:57:05   -11.826964c -5.22  -3.88    -0.0000           3
iter: 998 10:58:34   -11.826889c -3.34  -2.93    -0.0000           7
iter: 999 11:00:15   -11.826962c -5.02  -4.85c   -0.0000           8
iter:1000 11:01:31   -11.826963c -5.53  -3.91    -0.0000           6

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


