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

User:   aes38@compute-34
Date:   Mon Aug 21 10:31:34 2023
Arch:   x86_64
Pid:    628303
CWD:    /users/home/aes38/Rydberg/new/ammonia/Real/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                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: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

Occupation numbers: # Uniform distribution of occupation numbers 

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 340.79 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

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

... initialized

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

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

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

Initialize ...

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

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 340.79 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 10:35:16    -9.793309  +0.65  -3.84    -2.0000
iter:   2 10:36:37   -10.388077  -0.19  -4.57c   -2.0000
iter:   3 10:37:39   -10.452440  -0.81  -4.16c   -2.0000
iter:   4 10:38:47   -10.517516  -0.41  -4.89c   -2.0000
iter:   5 10:40:02   -10.534720  +0.65  -2.75    -2.0000
iter:   6 10:41:18   -10.593697  +1.12  -3.98    -2.0000
iter:   7 10:42:38   -10.531651  +1.82  -4.09c   -2.0000
iter:   8 10:45:06   -10.466902  +1.98  -1.93    -2.0000
iter:   9 10:46:58   -10.787270  +0.58  -1.54    -2.0000
iter:  10 10:48:46   -10.746276  +0.76  -3.97    -2.0000
iter:  11 10:49:50   -10.590095  +1.89  -3.93    -2.0000
iter:  12 10:50:51   -10.725640  +1.54  -4.21c   -2.0000
iter:  13 10:51:53   -10.750527  +1.60  -3.31    -2.0000
iter:  14 10:52:54    -9.850180  +2.57  -2.91    -2.0000
iter:  15 10:54:15   -10.841805  +1.16  -1.58    -2.0000
iter:  16 10:56:25   -10.074725  +0.38  -1.66    -2.0000
iter:  17 10:57:59   -10.838040  +0.27  -2.91    -2.0000
iter:  18 10:58:50   -10.844177  +1.00  -4.55c   -2.0000
iter:  19 11:00:08   -10.870710  +0.58  -1.52    -2.0000
iter:  20 11:02:21   -10.888049  -0.08  -1.51    -2.0000
iter:  21 11:04:13   -10.882507  +0.19  -3.59    -2.0000
iter:  22 11:05:11   -10.896201  -0.68  -3.85    -2.0000
iter:  23 11:06:30   -10.880967  -0.48  -1.50    -2.0000
iter:  24 11:07:52   -10.880986  +0.79  -0.78    -2.0000
iter:  25 11:09:13   -10.988281  +0.51  -0.77    -2.0000
iter:  26 11:10:34   -10.937221  +0.61  -0.76    -2.0000
iter:  27 11:11:57   -10.986810  +0.43  -0.77    -2.0000
iter:  28 11:13:03   -10.891615  +0.64  -2.47    -2.0000
iter:  29 11:14:04   -10.897011  +0.52  -2.56    -2.0000
iter:  30 11:15:03   -10.896524  +0.56  -2.66    -2.0000
iter:  31 11:16:33   -10.893639c -1.33  -1.70    -2.0000
iter:  32 11:17:33   -10.892611c +0.80  -2.56    -2.0000
iter:  33 11:18:33   -10.855712  +1.25  -2.49    -2.0000
iter:  34 11:20:09   -10.835559  -1.23  -1.53    -2.0000
iter:  35 11:21:07   -10.835044  +1.38  -2.58    -2.0000
iter:  36 11:22:07   -10.770585  +1.91  -0.76    -2.0000
iter:  37 11:23:06   -10.896502  +0.99  -0.78    -2.0000
iter:  38 11:24:06   -10.910688  +0.61  -2.51    -2.0000
iter:  39 11:25:30   -10.947517  +1.07  -3.48    -2.0000
iter:  40 11:26:27   -10.665087  -1.47  -1.97    -2.0000
iter:  41 11:27:26   -10.895312  +0.22  -2.40    -2.0000
iter:  42 11:28:41   -10.901839  -0.42  -4.07c   -2.0000
iter:  43 11:29:33   -10.901785  -0.58  -3.89    -2.0000
iter:  44 11:30:20   -10.903838c -0.04  -4.11c   -2.0000
iter:  45 11:31:05   -10.907046  -0.21  -3.12    -2.0000
iter:  46 11:31:48   -10.909440  -0.57  -3.63    -2.0000
iter:  47 11:32:41   -10.867520  +1.24  -3.88    -2.0000
iter:  48 11:33:39   -10.897951  -1.16  -3.02    -2.0000
iter:  49 11:34:38   -10.882657  +0.86  -0.76    -2.0000
iter:  50 11:36:07   -10.910081  +0.43  -3.76    -2.0000
iter:  51 11:36:50   -10.912569  +0.35  -3.30    -2.0000
iter:  52 11:37:33   -10.918278  -0.28  -3.70    -2.0000
iter:  53 11:38:11   -10.917018  +0.10  -2.62    -2.0000
iter:  54 11:38:55   -10.918525c -0.02  -5.03c   -2.0000
iter:  55 11:39:38   -10.918352c +0.16  -2.79    -2.0000
iter:  56 11:40:22   -10.894984  +0.99  -4.09c   -2.0000
iter:  57 11:41:11   -10.855065  +1.35  -3.84    -2.0000
iter:  58 11:42:09   -10.897017  -0.82  -1.64    -2.0000
iter:  59 11:43:43   -10.905610  -1.55  -1.69    -2.0000
iter:  60 11:44:44   -10.906932  +0.58  -2.74    -2.0000
iter:  61 11:46:24   -10.897721  -1.26  -2.93    -2.0000
iter:  62 11:47:48   -10.893103  -1.32  -3.09    -2.0000
iter:  63 11:49:07   -10.897549  -1.29  -1.59    -2.0000
iter:  64 11:50:06   -10.896768  +0.89  -2.63    -2.0000
iter:  65 11:51:06   -10.895959c +0.93  -0.73    -2.0000
iter:  66 11:52:29    -9.930465  -2.01  -1.68    -2.0000
iter:  67 11:53:57   -10.884685  +0.60  -2.75    -2.0000
iter:  68 11:54:39   -10.892385  +0.32  -3.96    -2.0000
iter:  69 11:55:38    -2.548245  +0.83  -1.78    -2.0000
iter:  70 11:56:35    -7.954751  +3.02  -4.39c   -2.0000
iter:  71 11:57:33    -9.734534  -0.05  -2.41    -2.0000
iter:  72 11:58:34    -9.818693  +2.43  -1.92    -2.0000
iter:  73 11:59:53   -10.690187  +1.01  -4.11c   -2.0000
iter:  74 12:00:51   -10.838878  -0.84  -2.24    -2.0000
iter:  75 12:02:16   -10.177610  +0.91  -3.33    -2.0000
iter:  76 12:03:12   -10.177498  -0.40  -1.82    -2.0000
iter:  77 12:04:38   -10.216337  -1.35  -3.37    -2.0000
iter:  78 12:05:54   -10.844645  +1.02  -3.05    -2.0000
iter:  79 12:06:33   -10.762276  +1.61  -3.68    -2.0000
iter:  80 12:07:12   -10.835569  +1.23  -3.86    -2.0000
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iter: 979 17:04:50   -10.913436c +0.58  -2.75    -2.0000
iter: 980 17:05:06   -10.913729c +0.46  -2.79    -2.0000
iter: 981 17:05:22   -10.912183c +0.50  -2.72    -2.0000
iter: 982 17:05:38   -10.916065c -0.05  -2.64    -2.0000
iter: 983 17:05:54   -10.910561  +0.34  -2.64    -2.0000
iter: 984 17:06:10   -10.910751  +0.13  -2.69    -2.0000
iter: 985 17:06:26   -10.909885c +0.24  -2.74    -2.0000
iter: 986 17:06:42   -10.909787c +0.19  -2.72    -2.0000
iter: 987 17:06:59   -10.909814c +0.20  -2.76    -2.0000
iter: 988 17:07:25   -10.928872  -1.31  -1.62    -2.0000
iter: 989 17:07:41   -10.928101  +0.63  -2.71    -2.0000
iter: 990 17:07:57   -10.928245c +0.69  -2.72    -2.0000
iter: 991 17:08:13   -10.926170c +0.58  -2.72    -2.0000
iter: 992 17:08:29   -10.925503c +0.58  -2.75    -2.0000
iter: 993 17:08:45   -10.923909c +0.46  -2.70    -2.0000
iter: 994 17:09:01   -10.920593  +0.57  -2.56    -2.0000
iter: 995 17:09:17   -10.921098c +0.26  -2.66    -2.0000
iter: 996 17:09:34   -10.920694c +0.40  -2.68    -2.0000
iter: 997 17:09:50   -10.920706c +0.44  -2.76    -2.0000
iter: 998 17:10:06   -10.921263c +0.42  -2.72    -2.0000
iter: 999 17:10:22   -10.920193c +0.42  -2.73    -2.0000
iter:1000 17:10:39   -10.920039c +0.39  -2.77    -2.0000

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


