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

User:   aes38@compute-36
Date:   Fri Oct 20 01:56:44 2023
Arch:   x86_64
Pid:    878877
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/fifthext/sd
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/ethylene/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:
  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: -2105.216880  # 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*148 grid
  Fine grid: 264*288*296 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*296 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: 181.18 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 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: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
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': 'sd'},
                use_prec: True}
  xc: TPSS

Initialize ...

species:
  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: -2105.216880  # 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: Steepest Descent
       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*296 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: 244.74 MiB
  Calculator: 31.93 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.26 MiB
      Arrays: 8.33 MiB
      XC: 0.92 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 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: 6
Number of atomic orbitals: 80
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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 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   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  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 01:56:58   -27.645474  -0.25  -4.49c   +0.0000           2
iter:   2 01:57:01   -27.658217  -0.46  -4.91c   +0.0000           2
iter:   3 01:57:05   -27.662798  -0.53  -5.10c   +0.0000           2
iter:   4 01:57:08   -27.665212  -0.55  -5.35c   +0.0000           2
iter:   5 01:57:11   -27.666300c -0.58  -5.17c   +0.0000           2
iter:   6 01:57:14   -27.667543c -0.51  -5.47c   +0.0000           2
iter:   7 01:57:17   -27.666793c -0.49  -5.27c   +0.0000           2
iter:   8 01:57:20   -27.667962c -0.45  -5.47c   +0.0000           2
iter:   9 01:57:23   -27.666986c -0.44  -5.28c   -0.0000           2
iter:  10 01:57:26   -27.668189c -0.40  -5.32c   +0.0000           2
iter:  11 01:57:30   -27.667005c -0.39  -5.20c   -0.0000           2
iter:  12 01:57:33   -27.668267c -0.33  -5.10c   +0.0000           2
iter:  13 01:57:36   -27.666781c -0.31  -4.99c   +0.0000           2
iter:  14 01:57:39   -27.668231c -0.24  -4.86c   +0.0000           2
iter:  15 01:57:42   -27.666360c -0.21  -4.73c   +0.0000           2
iter:  16 01:57:45   -27.668038c -0.14  -4.59c   +0.0000           2
iter:  17 01:57:49   -27.665815c -0.09  -4.45c   +0.0000           2
iter:  18 01:57:52   -27.667685c -0.03  -4.31c   +0.0000           2
iter:  19 01:57:55   -27.665246c +0.03  -4.16c   +0.0000           2
iter:  20 01:57:58   -27.667119c +0.08  -4.03c   +0.0000           2
iter:  21 01:58:04   -27.664811c +0.13  -4.10c   +0.0000           4
iter:  22 01:58:10   -27.666467c +0.16  -3.25    +0.0000           4
iter:  23 01:58:16   -27.664573c +0.20  -3.16    +0.0000           4
iter:  24 01:58:23   -27.665853c +0.22  -3.30    +0.0000           5
iter:  25 01:58:29   -27.664424c +0.25  -3.25    +0.0000           4
iter:  26 01:58:32   -27.665370c +0.27  -4.54c   +0.0000           2
iter:  27 01:58:35   -27.664281c +0.29  -3.96    +0.0000           2
iter:  28 01:58:38   -27.665003c +0.30  -4.23c   +0.0000           2
iter:  29 01:58:44   -27.664085c +0.32  -4.04c   +0.0000           4
iter:  30 01:58:50   -27.664738c +0.33  -2.91    +0.0000           4
iter:  31 01:58:57   -27.663920c +0.33  -3.72    +0.0000           5
iter:  32 01:59:04   -27.664567c +0.34  -3.73    +0.0000           5
iter:  33 01:59:10   -27.663819c +0.35  -2.76    +0.0000           4
iter:  34 01:59:19   -27.664449c +0.36  -3.98    +0.0000           6
iter:  35 01:59:22   -27.663657c +0.36  -4.92c   +0.0000           2
iter:  36 01:59:29   -27.664282c +0.37  -4.54c   +0.0000           5
iter:  37 01:59:35   -27.663504c +0.37  -2.89    +0.0000           4
iter:  38 01:59:42   -27.664142c +0.37  -3.38    +0.0000           5
iter:  39 01:59:52   -27.663513c +0.37  -4.01c   +0.0000           7
iter:  40 02:00:01   -27.664123c +0.38  -4.76c   +0.0000           5
iter:  41 02:00:06   -27.663469c +0.38  -2.94    +0.0000           4
iter:  42 02:00:09   -27.664019c +0.38  -4.35c   +0.0000           2
iter:  43 02:00:17   -27.663337c +0.38  -4.42c   +0.0000           5
iter:  44 02:00:24   -27.663919c +0.38  -3.63    +0.0000           5
iter:  45 02:00:32   -27.663319c +0.38  -3.58    +0.0000           5
iter:  46 02:00:41   -27.663934c +0.39  -4.07c   +0.0000           6
iter:  47 02:00:48   -27.663347c +0.39  -4.75c   +0.0000           5
iter:  48 02:00:54   -27.663896c +0.39  -3.03    +0.0000           4
iter:  49 02:00:57   -27.663273c +0.39  -4.58c   +0.0000           2
iter:  50 02:01:03   -27.663806c +0.40  -3.84    +0.0000           4
iter:  51 02:01:09   -27.663197c +0.40  -2.92    +0.0000           4
iter:  52 02:01:18   -27.663758c +0.39  -3.78    +0.0000           6
iter:  53 02:01:26   -27.663229c +0.39  -3.79    +0.0000           6
iter:  54 02:01:33   -27.663777c +0.40  -4.93c   +0.0000           5
iter:  55 02:01:39   -27.663230c +0.40  -3.06    +0.0000           4
iter:  56 02:01:41   -27.663722c +0.40  -4.10c   +0.0000           1
iter:  57 02:01:47   -27.663160c +0.40  -3.28    +0.0000           4
iter:  58 02:01:53   -27.663662c +0.40  -3.08    +0.0000           4
iter:  59 02:02:02   -27.663145c +0.40  -3.77    +0.0000           5
iter:  60 02:02:11   -27.663685c +0.40  -3.85    +0.0000           6
iter:  61 02:02:18   -27.663186c +0.40  -2.88    +0.0000           4
iter:  62 02:02:23   -27.663679c +0.40  -3.15    +0.0000           4
iter:  63 02:02:25   -27.663153c +0.40  -4.11c   +0.0000           1
iter:  64 02:02:31   -27.663615c +0.40  -3.31    +0.0000           4
iter:  65 02:02:37   -27.663112c +0.40  -3.08    +0.0000           4
iter:  66 02:02:47   -27.663592c +0.40  -3.71    +0.0000           6
iter:  67 02:02:57   -27.663151c +0.40  -3.93    +0.0000           6
iter:  68 02:03:03   -27.663617c +0.40  -2.92    +0.0000           4
iter:  69 02:03:09   -27.663163c +0.40  -3.21    +0.0000           4
iter:  70 02:03:12   -27.663583c +0.40  -4.14c   +0.0000           1
iter:  71 02:03:23   -27.663127c +0.40  -3.37    +0.0000           7
iter:  72 02:03:29   -27.663545c +0.40  -3.18    +0.0000           4
iter:  73 02:03:36   -27.663125c +0.40  -2.95    +0.0000           4
iter:  74 02:03:42   -27.663568c +0.40  -2.95    +0.0000           4
iter:  75 02:03:51   -27.663163c +0.40  -3.95    +0.0000           6
iter:  76 02:03:57   -27.663583c +0.40  -3.07    +0.0000           4
iter:  77 02:03:58   -27.663150c +0.41  -4.12c   +0.0000           1
iter:  78 02:04:11   -27.663535c +0.41  -3.06    +0.0000           6
iter:  79 02:04:19   -27.663125c +0.40  -4.23c   +0.0000           5
iter:  80 02:04:30   -27.663525c +0.40  -3.78    +0.0000           6
iter:  81 02:04:38   -27.663157c +0.40  -3.68    +0.0000           6
iter:  82 02:04:44   -27.663552c +0.40  -2.98    +0.0000           4
iter:  83 02:04:50   -27.663172c +0.40  -3.21    +0.0000           4
iter:  84 02:04:53   -27.663536c +0.41  -4.25c   +0.0000           2
iter:  85 02:05:02   -27.663148c +0.41  -3.26    +0.0000           5
iter:  86 02:05:11   -27.663515c +0.41  -3.73    +0.0000           6
iter:  87 02:05:16   -27.663154c +0.40  -3.00    +0.0000           4
iter:  88 02:05:25   -27.663540c +0.40  -3.81    +0.0000           6
iter:  89 02:05:31   -27.663182c +0.40  -3.00    +0.0000           4
iter:  90 02:05:42   -27.663551c +0.41  -4.28c   +0.0000           6
iter:  91 02:05:43   -27.663168c +0.41  -4.18c   +0.0000           1
iter:  92 02:05:50   -27.663527c +0.41  -3.73    +0.0000           5
iter:  93 02:05:56   -27.663159c +0.41  -3.38    +0.0000           4
iter:  94 02:06:06   -27.663520c +0.41  -3.80    +0.0000           7
iter:  95 02:06:12   -27.663179c +0.40  -3.00    +0.0000           4
iter:  96 02:06:19   -27.663543c +0.41  -3.45    +0.0000           5
iter:  97 02:06:28   -27.663195c +0.41  -4.46c   +0.0000           6
iter:  98 02:06:29   -27.663539c +0.41  -4.13c   +0.0000           1
iter:  99 02:06:38   -27.663179c +0.41  -3.41    +0.0000           5
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iter: 102 02:07:06   -27.663546c +0.41  -4.80c   +0.0000           6
iter: 103 02:07:17   -27.663205c +0.41  -4.10c   +0.0000           6
iter: 104 02:07:27   -27.663553c +0.41  -4.24c   +0.0000           7
iter: 105 02:07:28   -27.663198c +0.41  -4.19c   +0.0000           1
iter: 106 02:07:31   -27.663542c +0.41  -4.21c   +0.0000           1
iter: 107 02:07:34   -27.663200c +0.41  -4.05c   +0.0000           2
iter: 108 02:07:37   -27.663548c +0.41  -3.91    +0.0000           2
iter: 109 02:07:40   -27.663209c +0.41  -4.06c   +0.0000           2
iter: 110 02:07:47   -27.663551c +0.41  -3.39    +0.0000           5
iter: 111 02:07:56   -27.663217c +0.41  -3.22    +0.0000           5
iter: 112 02:08:03   -27.663560c +0.41  -3.20    +0.0000           5
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iter: 114 02:08:20   -27.663592c +0.40  -2.98    +0.0000           5
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iter: 116 02:08:33   -27.663608c +0.41  -4.06c   +0.0000           2
iter: 117 02:08:40   -27.663298c +0.41  -3.33    +0.0000           5
iter: 118 02:08:52   -27.663631c +0.40  -4.08c   +0.0000           8
iter: 119 02:09:01   -27.663346c +0.40  -3.87    +0.0000           6
iter: 120 02:09:12   -27.663688c +0.40  -3.44    +0.0000           6
iter: 121 02:09:24   -27.663424c +0.40  -3.20    +0.0000           8
iter: 122 02:09:32   -27.663759c +0.40  -4.12c   +0.0000           6
iter: 123 02:09:37   -27.663516c +0.40  -3.44    +0.0000           3
iter: 124 02:09:41   -27.663852c +0.40  -3.42    +0.0000           3
iter: 125 02:09:53   -27.663652c +0.40  -4.14c   +0.0000           7
iter: 126 02:10:07   -27.664002c +0.40  -3.39    +0.0000           9
iter: 127 02:10:19   -27.663857c +0.40  -2.60    +0.0000           7
iter: 128 02:10:29   -27.664215c +0.40  -4.34c   +0.0000           7
iter: 129 02:10:33   -27.664141c +0.40  -3.26    +0.0000           3
iter: 130 02:10:42   -27.664496c +0.39  -3.36    +0.0000           6
iter: 131 02:10:53   -27.664544c +0.39  -4.16c   +0.0000           8
iter: 132 02:11:02   -27.664953c +0.39  -3.39    +0.0000           6
iter: 133 02:11:12   -27.665113c +0.39  -4.27c   +0.0000           7
iter: 134 02:11:16   -27.665585c +0.38  -3.09    +0.0000           3
iter: 135 02:11:25   -27.665871c +0.38  -2.89    +0.0000           6
iter: 136 02:11:36   -27.666490c +0.38  -4.27c   +0.0000           7
iter: 137 02:11:46   -27.667044c +0.37  -3.58    +0.0000           7
iter: 138 02:11:57   -27.667865c +0.37  -4.24c   +0.0000           7
iter: 139 02:12:06   -27.668807c +0.36  -3.57    +0.0000           6
iter: 140 02:12:12   -27.669967c +0.34  -4.23c   +0.0000           4
iter: 141 02:12:18   -27.671463c +0.33  -4.15c   +0.0000           4
iter: 142 02:12:23   -27.673216c +0.31  -3.90    +0.0000           4
iter: 143 02:12:32   -27.675519c +0.29  -3.39    +0.0000           6
iter: 144 02:12:38   -27.678255c +0.26  -3.53    +0.0000           4
iter: 145 02:12:48   -27.681943  +0.21  -3.55    +0.0000           7
iter: 146 02:12:57   -27.686683  +0.15  -2.93    +0.0000           6
iter: 147 02:15:25   -27.693497  +0.03  -1.98    +0.0000         101
iter: 148 02:15:53   -27.706035  -0.23  -1.78    +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 149 02:16:07   -27.623747  -0.66  -4.33c   -0.0000           5
iter: 150 02:16:13   -27.635426  -0.59  -4.19c   -0.0000           4
iter: 151 02:16:21   -27.643116  -0.37  -4.88c   -0.0000           5
iter: 152 02:16:26   -27.648996  -0.13  -4.19c   -0.0000           4
iter: 153 02:16:36   -27.652884  +0.00  -4.30c   -0.0000           6
iter: 154 02:16:44   -27.656460  +0.12  -3.49    -0.0000           4
iter: 155 02:16:54   -27.658351c +0.19  -3.91    -0.0000           7
iter: 156 02:17:05   -27.660395c +0.25  -3.92    -0.0000           8
iter: 157 02:19:29   -27.661191c +0.29  -1.86    -0.0000         101
iter: 158 02:19:46   -27.660746c +0.21  -2.48    -0.0000          12
iter: 159 02:20:00   -27.662692c +0.20  -2.76    -0.0000           9
iter: 160 02:20:13   -27.661824c +0.24  -3.46    -0.0000           8
iter: 161 02:22:43   -27.664831c +0.26  -1.87    -0.0000         101
iter: 162 02:23:11   -27.663329c +0.30  -2.61    -0.0000          17
iter: 163 02:25:34   -27.665330c +0.31  -1.86    -0.0000         101
iter: 164 02:27:59   -27.654720  +0.20  -2.13    -0.0000         101
iter: 165 02:28:21   -27.661236  -0.08  -3.53    -0.0000          15
iter: 166 02:28:30   -27.665143  +0.07  -4.22c   -0.0000           6
iter: 167 02:28:41   -27.664613c +0.27  -3.88    -0.0000           8
iter: 168 02:28:56   -27.663578c +0.32  -2.47    -0.0000          10
iter: 169 02:31:25   -27.665078c +0.30  -1.86    -0.0000         101
iter: 170 02:33:53   -27.669169c +0.22  -1.84    -0.0000         101
iter: 171 02:34:07   -27.661397  +0.22  -3.61    -0.0000          10
iter: 172 02:34:16   -27.662803  +0.21  -4.40c   -0.0000           6
iter: 173 02:34:27   -27.665571c +0.27  -3.96    -0.0000           8
iter: 174 02:34:40   -27.663304c +0.35  -4.02c   -0.0000           9
iter: 175 02:34:52   -27.664196c +0.34  -3.52    -0.0000           8
iter: 176 02:35:08   -27.663239c +0.33  -3.35    -0.0000          10
iter: 177 02:35:18   -27.664063c +0.30  -2.98    -0.0000           7
iter: 178 02:35:34   -27.664240c +0.33  -2.89    -0.0000          11
iter: 179 02:35:45   -27.663880c +0.33  -3.10    -0.0000           8
iter: 180 02:35:57   -27.664050c +0.34  -3.04    -0.0000           8
iter: 181 02:36:09   -27.663693c +0.33  -3.05    +0.0000           8
iter: 182 02:36:25   -27.664303c +0.34  -3.74    -0.0000          11
iter: 183 02:36:38   -27.663726c +0.34  -3.51    -0.0000           9
iter: 184 02:36:52   -27.664158c +0.34  -3.76    -0.0000          10
iter: 185 02:37:03   -27.663786c +0.34  -3.93    -0.0000           8
iter: 186 02:37:17   -27.664047c +0.35  -3.90    +0.0000          10
iter: 187 02:37:30   -27.663788c +0.35  -3.94    +0.0000           9
iter: 188 02:37:44   -27.663939c +0.35  -3.37    +0.0000           9
iter: 189 02:38:00   -27.663879c +0.35  -3.84    +0.0000          10
iter: 190 02:38:14   -27.663955c +0.36  -4.05c   -0.0000           9
iter: 191 02:38:26   -27.663945c +0.35  -2.64    +0.0000           8
iter: 192 02:38:42   -27.663957c +0.36  -3.59    +0.0000          11
iter: 193 02:38:58   -27.664010c +0.35  -3.57    +0.0000           9
iter: 194 02:39:09   -27.663987c +0.36  -3.51    +0.0000           8
iter: 195 02:39:19   -27.663993c +0.36  -3.50    +0.0000           7
iter: 196 02:39:32   -27.663900c +0.36  -3.61    +0.0000           9
iter: 197 02:39:46   -27.663877c +0.36  -3.13    +0.0000           9
iter: 198 02:39:58   -27.663837c +0.37  -3.53    +0.0000           8
iter: 199 02:40:09   -27.663797c +0.36  -3.70    -0.0000           7
iter: 200 02:40:21   -27.663797c +0.37  -2.86    +0.0000           8
iter: 201 02:40:36   -27.663782c +0.36  -4.34c   -0.0000          11
iter: 202 02:40:48   -27.663798c +0.37  -3.39    -0.0000           8
iter: 203 02:41:03   -27.663839c +0.36  -3.45    +0.0000          10
iter: 204 02:41:15   -27.663864c +0.37  -3.09    +0.0000           8
iter: 205 02:41:26   -27.663893c +0.36  -2.93    +0.0000           8
iter: 206 02:41:42   -27.663886c +0.37  -3.93    +0.0000          11
iter: 207 02:41:52   -27.663881c +0.36  -3.59    +0.0000           7
iter: 208 02:42:06   -27.663918c +0.37  -4.29c   +0.0000          10
iter: 209 02:42:19   -27.663837c +0.36  -3.44    +0.0000           8
iter: 210 02:42:31   -27.663828c +0.37  -3.11    +0.0000           8
iter: 211 02:42:45   -27.663737c +0.37  -3.14    +0.0000          10
iter: 212 02:42:58   -27.663737c +0.37  -3.67    +0.0000           9
iter: 213 02:43:08   -27.663715c +0.37  -4.29c   +0.0000           7
iter: 214 02:43:25   -27.663706c +0.38  -3.45    +0.0000          11
iter: 215 02:43:38   -27.663673c +0.37  -4.08c   +0.0000           9
iter: 216 02:43:47   -27.663696c +0.38  -3.47    +0.0000           6
iter: 217 02:43:58   -27.663660c +0.37  -3.37    +0.0000           8
iter: 218 02:44:13   -27.663745c +0.38  -3.78    +0.0000          10
iter: 219 02:44:25   -27.663686c +0.37  -3.65    +0.0000           9
iter: 220 02:44:38   -27.663783c +0.38  -3.71    +0.0000           8
iter: 221 02:44:56   -27.663714c +0.37  -3.65    +0.0000          13
iter: 222 02:45:13   -27.663779c +0.38  -4.00    +0.0000          10
iter: 223 02:45:26   -27.663746c +0.37  -3.20    +0.0000           8
iter: 224 02:45:40   -27.663776c +0.37  -3.53    +0.0000          10
iter: 225 02:45:57   -27.663798c +0.37  -4.23c   +0.0000           9
iter: 226 02:46:08   -27.663697c +0.38  -3.15    -0.0000           8
iter: 227 02:46:21   -27.663684c +0.37  -3.65    -0.0000           8
iter: 228 02:46:35   -27.663613c +0.38  -3.56    -0.0000          10
iter: 229 02:46:50   -27.663635c +0.37  -3.44    -0.0000           9
iter: 230 02:47:00   -27.663630c +0.38  -3.78    -0.0000           7
iter: 231 02:47:14   -27.663586c +0.37  -4.31c   -0.0000          10
iter: 232 02:47:30   -27.663582c +0.38  -2.99    -0.0000           8
iter: 233 02:47:41   -27.663561c +0.37  -3.26    -0.0000           7
iter: 234 02:47:52   -27.663610c +0.38  -3.11    -0.0000           8
iter: 235 02:48:06   -27.663618c +0.38  -3.50    -0.0000           9
iter: 236 02:48:22   -27.663632c +0.38  -2.57    -0.0000          10
iter: 237 02:48:36   -27.663637c +0.38  -4.04c   -0.0000          10
iter: 238 02:48:49   -27.663616c +0.38  -3.83    -0.0000           9
iter: 239 02:49:00   -27.663681c +0.38  -4.18c   -0.0000           7
iter: 240 02:49:11   -27.663654c +0.38  -3.11    -0.0000           8
iter: 241 02:49:31   -27.663740c +0.37  -3.50    -0.0000          13
iter: 242 02:49:42   -27.663691c +0.38  -3.06    -0.0000           8
iter: 243 02:49:52   -27.663713c +0.37  -3.35    -0.0000           7
iter: 244 02:50:06   -27.663652c +0.38  -4.21c   -0.0000           9
iter: 245 02:50:20   -27.663621c +0.37  -4.07c   -0.0000          10
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iter: 247 02:50:42   -27.663569c +0.37  -3.91    -0.0000           7
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iter: 251 02:51:39   -27.663533c +0.38  -3.56    -0.0000           9
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iter: 255 02:52:31   -27.663521c +0.38  -3.36    -0.0000          10
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iter: 258 02:53:12   -27.663630c +0.39  -3.28    -0.0000          10
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iter: 303 03:02:22   -27.663481c +0.39  -3.52    -0.0000          10
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iter: 997 04:13:40   -27.663384c +0.40  -4.58c   -0.0000           2
iter: 998 04:13:43   -27.663327c +0.40  -4.59c   -0.0000           2
iter: 999 04:13:46   -27.663399c +0.40  -4.59c   -0.0000           2
iter:1000 04:13:49   -27.663312c +0.40  -4.60c   -0.0000           2

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


