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

User:   aes38@compute-10
Date:   Mon Oct 23 16:30:28 2023
Arch:   x86_64
Pid:    1927733
CWD:    /users/home/aes38/Rydberg/new/sizetests/pw/r2SCAN
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: 48
OpenMP: False
OMP_NUM_THREADS: 1

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: True,
                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: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

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: 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: 327317 (reduced to 163659)
  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 

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: 135*147*150 grid
  Fine grid: 270*294*300 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 270*294*300 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: 1217.68 MiB
  Calculator: 106.04 MiB
    Density: 31.57 MiB
      Arrays: 16.69 MiB
      Localized functions: 14.88 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 14.21 MiB
      Arrays: 12.40 MiB
      XC: 1.45 MiB
      Poisson: 0.00 MiB
      vbar: 0.36 MiB
    Wavefunctions: 60.26 MiB
      Arrays psit_nG: 1.67 MiB
      Eigensolver: 0.26 MiB
      Projections: 0.00 MiB
      Projectors: 0.44 MiB
      PW-descriptor: 57.89 MiB

Total number of cores used: 48
Domain decomposition: 3 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: all

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  16 bands from LCAO basis set

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  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   135     0.1481
  2. axis:    no     0.000000   21.847084    0.000000   147     0.1486
  3. axis:    no     0.000000    0.000000   22.456465   150     0.1497

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1488

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 16:31:15   -33.271877  +0.20  -1.09    +0.0000
iter:   2 16:31:28   -33.475495  -0.37  -1.87    -0.0000
iter:   3 16:31:41   -33.539493  -1.26  -2.20    -0.0000
iter:   4 16:31:54   -33.549439  -1.89  -2.49    -0.0000
iter:   5 16:32:06   -33.551379  -2.36  -3.16    -0.0000
iter:   6 16:32:19   -33.551799c -2.89  -3.51    -0.0000
iter:   7 16:32:32   -33.552015c -3.67  -3.43    +0.0000
iter:   8 16:32:45   -33.552048c -4.08  -3.74    +0.0000
iter:   9 16:32:58   -33.552059c -4.68  -4.56c   -0.0000
iter:  10 16:33:11   -33.552060c -5.20  -4.78c   -0.0000
iter:  11 16:33:24   -33.552061c -5.97  -4.68c   +0.0000
iter:  12 16:33:37   -33.552061c -6.33  -4.91c   +0.0000
iter:  13 16:33:50   -33.552061c -6.74  -5.29c   +0.0000
iter:  14 16:34:03   -33.552061c -7.26  -5.65c   -0.0000
iter:  15 16:34:15   -33.552061c -7.53c -6.28c   -0.0000

Occupied states converged after 16 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:34:20   -1.091750     1.2e+01
iter:   2  16:34:22   -1.232280     6.4e+00
iter:   3  16:34:24   -1.325522     3.3e+00
iter:   4  16:34:26   -1.388979     1.5e+00
iter:   5  16:34:28   -1.429348     7.8e-01
iter:   6  16:34:30   -1.452048     6.6e-01
iter:   7  16:34:32   -1.462291     9.1e-01
iter:   8  16:34:34   -1.464526     1.3e+00
iter:   9  16:34:36   -1.461915     1.7e+00
iter:  10  16:34:38   -1.456894     2.0e+00
iter:  11  16:34:40   -1.451330     2.2e+00
iter:  12  16:34:42   -1.446399     2.4e+00
iter:  13  16:34:44   -1.442862     2.4e+00
iter:  14  16:34:46   -1.441005     2.3e+00
iter:  15  16:34:48   -1.440819     2.1e+00
iter:  16  16:34:50   -1.442069     1.9e+00
iter:  17  16:34:52   -1.444443     1.7e+00
iter:  18  16:34:54   -1.447596     1.5e+00
iter:  19  16:34:56   -1.451253     1.3e+00
iter:  20  16:34:58   -1.455171     1.1e+00
iter:  21  16:35:00   -1.459193     8.8e-01
iter:  22  16:35:03   -1.463177     7.2e-01
iter:  23  16:35:05   -1.467045     5.7e-01
iter:  24  16:35:07   -1.470690     4.5e-01
iter:  25  16:35:09   -1.474083     3.4e-01
iter:  26  16:35:11   -1.476853     2.7e-01
iter:  27  16:35:13   -1.478518     2.2e-01
iter:  28  16:35:15   -1.482070     1.4e-01
iter:  29  16:35:17   -1.483639     1.0e-01
iter:  30  16:35:19   -1.485393     6.7e-02
iter:  31  16:35:21   -1.486132     5.8e-02
iter:  32  16:35:23   -1.487281     3.3e-02
iter:  33  16:35:25   -1.487705     3.1e-02
iter:  34  16:35:27   -1.487305     4.5e-02
iter:  35  16:35:29   -1.488901     4.1e-03
iter:  36  16:35:31   -1.488311     2.3e-02
iter:  37  16:35:33   -1.488103     2.9e-02
iter:  38  16:35:35   -1.488931     6.3e-03
iter:  39  16:35:37   -1.487550     4.4e-02
iter:  40  16:35:40   -1.488823     8.8e-03
iter:  41  16:35:42   -1.488519     1.7e-02
iter:  42  16:35:44   -1.488513     1.7e-02
iter:  43  16:35:46   -1.487750     3.8e-02
iter:  44  16:35:48   -1.488969     4.6e-03
iter:  45  16:35:50   -1.488339     2.3e-02
iter:  46  16:35:52   -1.488690     1.3e-02
iter:  47  16:35:54   -1.483849     1.5e-01
iter:  48  16:35:56   -1.488702     1.5e-02
iter:  49  16:35:58   -1.488553     1.8e-02
iter:  50  16:36:00   -1.488616     1.6e-02
iter:  51  16:36:02   -1.486871     6.4e-02
iter:  52  16:36:04   -1.485456     9.9e-02
iter:  53  16:36:06   -1.489039     2.2e-03
iter:  54  16:36:08   -1.489038     2.4e-03
iter:  55  16:36:10   -1.489043     3.2e-03
iter:  56  16:36:12   -1.487453     4.6e-02
iter:  57  16:36:14   -1.489095     1.8e-03
iter:  58  16:36:17   -1.489143     2.7e-04

Unoccupied orbitals converged after 58 iterations

Converged after 15 iterations.

Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000,  0.000000)
   1 C  ( 0.000000,  0.000000, -0.000000)
   2 H  ( 0.000000,  0.000000, -0.000000)
   3 H  ( 0.000000,  0.000000, -0.000000)
   4 H  ( 0.000000,  0.000000, -0.000000)
   5 H  ( 0.000000,  0.000000, -0.000000)

Energy contributions relative to reference atoms: (reference = -2105.216880)

Kinetic:        +29.790826
Potential:      -33.786079
External:        +0.000000
XC:             -29.585136
Entropy (-ST):   +0.000000
Local:           +0.028327
SIC:             +0.000000
--------------------------
Free energy:    -33.552061
Extrapolated:   -33.552061

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -19.85269    1.00000    -19.85269    1.00000
    1    -14.96433    1.00000    -14.96433    1.00000
    2    -11.96473    1.00000    -11.96473    1.00000
    3    -10.55201    1.00000    -10.55201    1.00000
    4     -8.84311    1.00000     -8.84311    1.00000
    5     -6.93868    1.00000     -6.93868    1.00000
    6     -0.74477    0.00000     -0.74477    0.00000
    7     -0.01409    0.00000     -0.01409    0.00000
    8      0.25771    0.00000      0.25771    0.00000
    9      0.28578    0.00000      0.28578    0.00000
   10      0.30479    0.00000      0.30479    0.00000
   11      0.31471    0.00000      0.31471    0.00000
   12      0.38288    0.00000      0.38288    0.00000
   13      0.58570    0.00000      0.58570    0.00000
   14      0.59641    0.00000      0.59641    0.00000
   15      0.61463    0.00000      0.61463    0.00000

Fermi level: -7.16182

Gap: 1.904 eV
Transition (v -> c):
  (s=1, k=0, n=4, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=5, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                               incl.     excl.
------------------------------------------------------------
Hamiltonian:                          7.382     0.160   0.0% |
 Atomic:                              0.000     0.000   0.0% |
  XC Correction:                      0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:       0.119     0.119   0.0% |
 Communicate:                         0.224     0.224   0.1% |
 Initialize Hamiltonian:              0.001     0.001   0.0% |
 Poisson:                             0.005     0.005   0.0% |
 XC 3D grid:                          6.872     6.872   1.9% ||
LCAO initialization:                  3.493     0.372   0.1% |
 LCAO eigensolver:                    0.263     0.000   0.0% |
  Calculate projections:              0.000     0.000   0.0% |
  DenseAtomicCorrection:              0.000     0.000   0.0% |
  Distribute overlap matrix:          0.258     0.258   0.1% |
  Orbital Layouts:                    0.005     0.005   0.0% |
  Potential matrix:                   0.000     0.000   0.0% |
 LCAO to grid:                        2.853     2.853   0.8% |
 Set positions (LCAO WFS):            0.005     0.001   0.0% |
  Basic WFS set positions:            0.000     0.000   0.0% |
  Basis functions set positions:      0.000     0.000   0.0% |
  P tci:                              0.000     0.000   0.0% |
  ST tci:                             0.002     0.002   0.0% |
  mktci:                              0.002     0.002   0.0% |
PWDescriptor:                         0.298     0.298   0.1% |
SCF-cycle:                          344.288     0.115   0.0% |
 Apply H:                             3.933     3.930   1.1% |
  HMM T:                              0.003     0.003   0.0% |
 Density:                             2.681     0.000   0.0% |
  Atomic density matrices:            0.002     0.002   0.0% |
  Mix:                                2.249     2.249   0.6% |
  Multipole moments:                  0.001     0.001   0.0% |
  Pseudo density:                     0.428     0.428   0.1% |
   Symmetrize density:                0.000     0.000   0.0% |
 Direct Minimisation step:          327.380     0.577   0.2% |
  Apply H:                           31.760    31.737   8.7% |--|
   HMM T:                             0.023     0.023   0.0% |
  Density:                           42.802     0.000   0.0% |
   Atomic density matrices:           0.030     0.030   0.0% |
   Mix:                              35.806    35.806   9.8% |---|
   Multipole moments:                 0.015     0.015   0.0% |
   Pseudo density:                    6.950     6.950   1.9% ||
    Symmetrize density:               0.000     0.000   0.0% |
  Get Search Direction:               2.266     2.266   0.6% |
  Gradient unoccupied orbitals:     119.208     1.913   0.5% |
   Apply H:                         116.798   116.712  32.1% |------------|
    HMM T:                            0.086     0.086   0.0% |
   Orthonormalize:                    0.496     0.013   0.0% |
    calc_s_matrix:                    0.050     0.050   0.0% |
    inverse-cholesky:                 0.023     0.023   0.0% |
    projections:                      0.342     0.342   0.1% |
    rotate_psi_s:                     0.069     0.069   0.0% |
  Hamiltonian:                      130.536     2.497   0.7% |
   Atomic:                            0.004     0.004   0.0% |
    XC Correction:                    0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:     1.892     1.892   0.5% |
   Communicate:                       1.342     1.342   0.4% |
   New Kinetic Energy:                0.015     0.015   0.0% |
   Poisson:                           0.077     0.077   0.0% |
   XC 3D grid:                      124.710   124.710  34.3% |-------------|
  Orthonormalize:                     0.147     0.004   0.0% |
   Orthonormalize:                    0.010     0.000   0.0% |
    calc_s_matrix:                    0.001     0.001   0.0% |
    inverse-cholesky:                 0.002     0.002   0.0% |
    projections:                      0.007     0.007   0.0% |
    rotate_psi_s:                     0.001     0.001   0.0% |
   calc_s_matrix:                     0.013     0.013   0.0% |
   inverse-cholesky:                  0.007     0.007   0.0% |
   projections:                       0.091     0.091   0.0% |
   rotate_psi_s:                      0.021     0.021   0.0% |
  projections:                        0.085     0.085   0.0% |
 Hamiltonian:                         8.192     0.164   0.0% |
  Atomic:                             0.000     0.000   0.0% |
   XC Correction:                     0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:      0.117     0.117   0.0% |
  Communicate:                        0.085     0.085   0.0% |
  New Kinetic Energy:                 0.001     0.001   0.0% |
  Poisson:                            0.005     0.005   0.0% |
  XC 3D grid:                         7.818     7.818   2.1% ||
 Subspace diag:                       1.983     0.000   0.0% |
  calc_h_matrix:                      1.979     0.001   0.0% |
   Apply H:                           1.978     1.976   0.5% |
    HMM T:                            0.001     0.001   0.0% |
  diagonalize:                        0.002     0.002   0.0% |
  rotate_psi:                         0.001     0.001   0.0% |
 projections:                         0.004     0.004   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
Other:                                8.419     8.419   2.3% ||
------------------------------------------------------------
Total:                                        363.880 100.0%

Memory usage: 1.65 GiB
Date: Mon Oct 23 16:36:32 2023
