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

User:   aes38@compute-11
Date:   Sat Oct 21 22:46:56 2023
Arch:   x86_64
Pid:    1478027
CWD:    /users/home/aes38/Rydberg/new/ethylene/SCAN
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

Reading from /users/home/aes38/Rydberg/new/ethylene/pw/ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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: {ecut: 600.0,
         name: pw}
  nbands: -10
  occupations: {name: fixed-uniform}
  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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 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: -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 PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1217.27 MiB
  Calculator: 104.60 MiB
    Density: 31.57 MiB
      Arrays: 16.69 MiB
      Localized functions: 14.88 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.76 MiB
      Arrays: 12.40 MiB
      XC: 0.00 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: 46
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: all

... initialized

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

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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 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: -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.)

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
 

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: 1217.27 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: 46
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: all

... 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   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 22:47:40   -33.544386  -1.19  -2.34    -0.0000
iter:   2 22:47:53   -33.551063  -1.93  -2.48    +0.0000
iter:   3 22:48:06   -33.551805  -2.55  -3.15    -0.0000
iter:   4 22:48:19   -33.551996c -3.40  -3.61    -0.0000
iter:   5 22:48:32   -33.552041c -3.77  -3.86    -0.0000
iter:   6 22:48:45   -33.552056c -4.21  -4.09c   -0.0000
iter:   7 22:48:58   -33.552060c -4.83  -4.18c   +0.0000
iter:   8 22:49:11   -33.552061c -5.48  -4.90c   +0.0000
iter:   9 22:49:24   -33.552061c -5.89  -5.27c   +0.0000
iter:  10 22:49:37   -33.552061c -6.71c -5.15c   +0.0000

Occupied states converged after 11 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  22:49:41   -1.480420     2.6e-01
iter:   2  22:49:43   -1.487907     2.0e-02
iter:   3  22:49:46   -1.489150     1.4e-02
iter:   4  22:49:48   -1.489413     4.5e-03
iter:   5  22:49:50   -1.488586     3.6e-02
iter:   6  22:49:52   -1.489228     1.2e-02
iter:   7  22:49:54   -1.488518     2.7e-02
iter:   8  22:49:56   -1.489215     1.0e-02
iter:   9  22:49:58   -1.488603     3.1e-02
iter:  10  22:50:00   -1.486224     1.1e-01
iter:  11  22:50:02   -1.488655     2.0e-02
iter:  12  22:50:04   -1.489378     6.1e-03
iter:  13  22:50:06   -1.489288     9.1e-03
iter:  14  22:50:08   -1.489154     1.3e-02
iter:  15  22:50:10   -1.486369     9.5e-02
iter:  16  22:50:12   -1.478978     3.1e-01
iter:  17  22:50:14   -1.486568     8.9e-02
iter:  18  22:50:16   -1.489410     4.1e-03
iter:  19  22:50:19   -1.488665     2.3e-02
iter:  20  22:50:21   -1.489470     1.6e-03
iter:  21  22:50:23   -1.488863     1.9e-02
iter:  22  22:50:25   -1.482746     2.0e-01
iter:  23  22:50:27   -1.488881     1.9e-02
iter:  24  22:50:29   -1.489352     6.2e-03
iter:  25  22:50:31   -1.488091     4.5e-02
iter:  26  22:50:33   -1.489247     1.0e-02
iter:  27  22:50:35   -1.489425     3.4e-03
iter:  28  22:50:37   -1.489486     2.5e-03
iter:  29  22:50:39   -1.489453     3.1e-03
iter:  30  22:50:41   -1.489011     1.5e-02
iter:  31  22:50:43   -1.489327     6.3e-03
iter:  32  22:50:45   -1.482383     2.1e-01
iter:  33  22:50:47   -1.460591     8.5e-01
iter:  34  22:50:49   -1.480990     2.5e-01
iter:  35  22:50:51   -1.486820     8.0e-02
iter:  36  22:50:54   -1.489379     4.2e-03
iter:  37  22:50:56   -1.486749     8.2e-02
iter:  38  22:50:58   -1.475430     4.1e-01
iter:  39  22:51:00   -1.487008     7.4e-02
iter:  40  22:51:02   -1.489062     1.4e-02
iter:  41  22:51:04   -1.485461     1.2e-01
iter:  42  22:51:06   -1.465144     7.1e-01
iter:  43  22:51:08   -1.485725     1.1e-01
iter:  44  22:51:10   -1.488506     3.0e-02
iter:  45  22:51:12   -1.485197     1.3e-01
iter:  46  22:51:14   -1.462414     7.9e-01
iter:  47  22:51:16   -1.485243     1.3e-01
iter:  48  22:51:18   -1.488491     3.0e-02
iter:  49  22:51:20   -1.484582     1.4e-01
iter:  50  22:51:22   -1.459230     8.9e-01
iter:  51  22:51:24   -1.484590     1.4e-01
iter:  52  22:51:26   -1.488520     2.9e-02
iter:  53  22:51:29   -1.484004     1.6e-01
iter:  54  22:51:31   -1.456712     9.6e-01
iter:  55  22:51:33   -1.483989     1.6e-01
iter:  56  22:51:35   -1.488597     2.7e-02
iter:  57  22:51:37   -1.483302     1.8e-01
iter:  58  22:51:39   -1.453846     1.0e+00
iter:  59  22:51:41   -1.483321     1.8e-01
iter:  60  22:51:43   -1.488647     2.6e-02
iter:  61  22:51:45   -1.482668     2.0e-01
iter:  62  22:51:47   -1.451363     1.1e+00
iter:  63  22:51:49   -1.472764     4.9e-01
iter:  64  22:51:51   -1.480321     2.7e-01
iter:  65  22:51:53   -1.489508     7.2e-04
iter:  66  22:51:55   -1.479748     2.9e-01
iter:  67  22:51:57   -1.446415     1.3e+00
iter:  68  22:52:00   -1.480016     2.8e-01
iter:  69  22:52:02   -1.489350     5.2e-03
iter:  70  22:52:04   -1.478761     3.1e-01
iter:  71  22:52:06   -1.439628     1.5e+00
iter:  72  22:52:08   -1.479014     3.1e-01
iter:  73  22:52:10   -1.489222     8.8e-03
iter:  74  22:52:12   -1.478527     3.2e-01
iter:  75  22:52:14   -1.437902     1.5e+00
iter:  76  22:52:16   -1.477426     3.5e-01
iter:  77  22:52:18   -1.489388     4.3e-03
iter:  78  22:52:20   -1.478462     3.2e-01
iter:  79  22:52:22   -1.489499     9.3e-04
iter:  80  22:52:24   -1.478502     3.2e-01
iter:  81  22:52:26   -1.489195     9.6e-03
iter:  82  22:52:28   -1.469539     5.8e-01
iter:  83  22:52:30   -1.489317     6.1e-03
iter:  84  22:52:32   -1.476476     3.8e-01
iter:  85  22:52:35   -1.489288     7.0e-03
iter:  86  22:52:37   -1.468796     6.0e-01
iter:  87  22:52:39   -1.489368     4.7e-03
iter:  88  22:52:41   -1.475159     4.2e-01
iter:  89  22:52:43   -1.489366     4.7e-03
iter:  90  22:52:45   -1.469315     5.9e-01
iter:  91  22:52:47   -1.412680     2.2e+00
iter:  92  22:52:49   -1.319398     5.0e+00
iter:  93  22:52:51   -1.191026     8.7e+00
iter:  94  22:52:53   -1.031195     1.3e+01
iter:  95  22:52:55   -0.854227     1.8e+01
iter:  96  22:52:57   -0.654106     2.4e+01
iter:  97  22:52:59   -0.431760     3.0e+01
iter:  98  22:53:01   -0.183083     3.7e+01
iter:  99  22:53:03   -0.433054     3.0e+01
iter: 100  22:53:05   -0.656428     2.4e+01
iter: 101  22:53:07   -0.432404     3.0e+01
iter: 102  22:53:09   -0.181854     3.8e+01
iter: 103  22:53:12   -0.433656     3.0e+01
iter: 104  22:53:14   -0.658726     2.4e+01
iter: 105  22:53:16   -0.433540     3.0e+01
iter: 106  22:53:18   -0.180596     3.8e+01
iter: 107  22:53:20   -0.435204     3.0e+01
iter: 108  22:53:22   -0.662402     2.4e+01
iter: 109  22:53:24   -0.436671     3.0e+01
iter: 110  22:53:26   -0.182962     3.7e+01
iter: 111  22:53:28   -0.439012     3.0e+01
iter: 112  22:53:30   -0.668035     2.4e+01
iter: 113  22:53:32   -0.443088     3.0e+01
iter: 114  22:53:34   -0.190145     3.7e+01
iter: 115  22:53:36   -0.446116     3.0e+01
iter: 116  22:53:38   -0.231170     3.6e+01
iter: 117  22:53:40    0.303618     5.1e+01
iter: 118  22:53:42    0.265388     5.0e+01
iter: 119  22:53:44    0.413302     4.2e+00
iter: 120  22:53:46    0.378505     5.3e+01
iter: 121  22:53:49    0.425132     4.3e+00
iter: 122  22:53:51    0.454712     5.5e+00
iter: 123  22:53:53    0.497678     7.5e+00
iter: 124  22:53:55    0.549173     1.0e+01
iter: 125  22:53:57    0.609150     1.3e+01
iter: 126  22:53:59    0.678796     1.7e+01
iter: 127  22:54:01    0.708507     3.1e+00
iter: 128  22:54:03    0.722187     3.8e+00
iter: 129  22:54:05    0.737861     4.6e+00
iter: 130  22:54:07    0.755721     5.6e+00
iter: 131  22:54:09    0.776048     6.7e+00
iter: 132  22:54:11    0.799188     7.9e+00
iter: 133  22:54:13    0.825525     9.4e+00
iter: 134  22:54:15    0.855527     1.1e+01
iter: 135  22:54:17    0.889763     1.3e+01
iter: 136  22:54:19    0.928887     1.5e+01
iter: 137  22:54:21    0.965393     1.2e+01
iter: 138  22:54:24    0.989968     1.4e+01
iter: 139  22:54:26    1.023371     1.6e+01
iter: 140  22:54:28    1.067741     2.0e+01
iter: 141  22:54:30    1.125310     2.4e+01
iter: 142  22:54:32    1.198225     2.8e+01
iter: 143  22:54:34    1.288264     3.3e+01
iter: 144  22:54:36    1.396422     3.9e+01
iter: 145  22:54:38    1.522404     4.6e+01
iter: 146  22:54:40    1.664245     5.3e+01
iter: 147  22:54:42    1.818539     5.9e+01
iter: 148  22:54:44    1.981438     6.6e+01
iter: 149  22:54:46    2.149811     7.3e+01
iter: 150  22:54:48    2.321818     8.0e+01
iter: 151  22:54:50    2.496964     8.7e+01
iter: 152  22:54:52    2.642405     5.1e+01
iter: 153  22:54:54    2.653788     4.9e+01
iter: 154  22:54:57    2.645013     4.6e+01
iter: 155  22:54:59    2.617214     4.3e+01
iter: 156  22:55:01    2.572114     4.0e+01
iter: 157  22:55:03    2.511956     3.6e+01
iter: 158  22:55:05    2.439454     3.3e+01
iter: 159  22:55:07    2.357735     3.0e+01
iter: 160  22:55:09    2.270236     2.7e+01
iter: 161  22:55:11    2.180566     2.4e+01
iter: 162  22:55:13    2.092348     2.2e+01
iter: 163  22:55:15    2.009081     2.0e+01
iter: 164  22:55:17    1.934048     1.8e+01
iter: 165  22:55:19    1.870286     1.7e+01
iter: 166  22:55:22    1.820614     1.7e+01
iter: 167  22:55:24    1.787679     1.7e+01
iter: 168  22:55:26    1.773914     1.7e+01
iter: 169  22:55:28    1.781287     1.8e+01
iter: 170  22:55:30    1.810918     2.0e+01
iter: 171  22:55:32    1.862859     2.2e+01
iter: 172  22:55:34    1.936249     2.5e+01
iter: 173  22:55:36    2.029662     2.9e+01
iter: 174  22:55:38    2.141451     3.3e+01
iter: 175  22:55:40    2.269991     3.8e+01
iter: 176  22:55:42    2.413847     4.3e+01
iter: 177  22:55:44    2.571887     4.9e+01
iter: 178  22:55:46    2.743355     5.5e+01
iter: 179  22:55:48    2.927895     6.3e+01
iter: 180  22:55:50    3.125543     7.1e+01
iter: 181  22:55:52    3.336722     8.0e+01
iter: 182  22:55:54    3.562303     9.0e+01
iter: 183  22:55:56    3.803702     1.0e+02
iter: 184  22:55:59    4.062940     1.2e+02
iter: 185  22:56:01    4.342616     1.3e+02
iter: 186  22:56:03    4.645889     1.5e+02
iter: 187  22:56:05    4.976484     1.7e+02
iter: 188  22:56:07    5.338788     1.9e+02
iter: 189  22:56:09    5.738003     2.2e+02
iter: 190  22:56:11    6.180397     2.5e+02
iter: 191  22:56:13    6.673585     2.9e+02
iter: 192  22:56:15    7.226832     3.3e+02
iter: 193  22:56:17    7.851272     3.7e+02
iter: 194  22:56:19    8.560002     4.3e+02
iter: 195  22:56:21    9.367991     4.9e+02
iter: 196  22:56:23   10.291853     5.7e+02
iter: 197  22:56:25   11.349535     6.5e+02
iter: 198  22:56:27   12.560037     7.6e+02
iter: 199  22:56:30   13.943223     8.8e+02
iter: 200  22:56:32   15.519740     1.0e+03
iter: 201  22:56:34   17.311076     1.2e+03
iter: 202  22:56:36   19.339731     1.4e+03
iter: 203  22:56:38   21.629521     1.6e+03
iter: 204  22:56:40   24.206020     1.8e+03
iter: 205  22:56:42   27.097163     2.1e+03
iter: 206  22:56:44   30.334017     2.4e+03
iter: 207  22:56:46   33.951739     2.8e+03
iter: 208  22:56:48   37.990669     3.2e+03
iter: 209  22:56:50   42.497467     3.7e+03
iter: 210  22:56:52   47.526146     4.3e+03
iter: 211  22:56:54   53.138711     4.9e+03
iter: 212  22:56:56   59.405066     5.6e+03
iter: 213  22:56:58   66.401775     6.4e+03
iter: 214  22:57:00   74.209288     7.3e+03
iter: 215  22:57:03   82.907454     8.3e+03
iter: 216  22:57:05   92.569402     9.4e+03
iter: 217  22:57:07  103.254241     1.1e+04
iter: 218  22:57:09  111.065937     7.8e+03
iter: 219  22:57:11  116.297520     8.5e+03
iter: 220  22:57:13  121.609549     9.3e+03
iter: 221  22:57:15  127.229154     1.0e+04
iter: 222  22:57:17  133.359513     1.1e+04
iter: 223  22:57:19  139.996634     1.3e+04
iter: 224  22:57:21  147.273759     1.4e+04
iter: 225  22:57:23  155.351302     1.6e+04
iter: 226  22:57:25  164.331747     1.8e+04
iter: 227  22:57:27  174.299987     2.0e+04
iter: 228  22:57:29  185.375835     2.2e+04
iter: 229  22:57:31  197.530405     2.5e+04
iter: 230  22:57:33  210.755086     2.8e+04
iter: 231  22:57:35  225.235259     3.1e+04
iter: 232  22:57:37  240.800205     3.3e+04
iter: 233  22:57:40  257.698222     3.6e+04
iter: 234  22:57:42  275.801604     4.0e+04
iter: 235  22:57:44  295.372587     4.3e+04
iter: 236  22:57:46  316.200640     4.6e+04
iter: 237  22:57:48  338.761264     4.9e+04
iter: 238  22:57:50  362.399852     5.2e+04
iter: 239  22:57:52  388.189968     5.5e+04
iter: 240  22:57:54  414.622458     5.8e+04
iter: 241  22:57:56  444.560142     6.0e+04
iter: 242  22:57:58  474.184852     6.3e+04
iter: 243  22:58:00  509.083975     6.5e+04
iter: 244  22:58:02  543.564346     6.6e+04
iter: 245  22:58:04  581.836250     6.7e+04
iter: 246  22:58:06  618.924060     6.6e+04
iter: 247  22:58:08  659.669832     6.5e+04
iter: 248  22:58:10  699.952055     6.3e+04
iter: 249  22:58:12  740.656774     6.0e+04
iter: 250  22:58:14  775.810991     5.0e+04
iter: 251  22:58:16  809.249782     4.7e+04
iter: 252  22:58:19  839.532202     4.4e+04
iter: 253  22:58:21  870.297917     4.0e+04
iter: 254  22:58:23  895.178223     3.7e+04
iter: 255  22:58:25  923.547931     3.4e+04
iter: 256  22:58:27  947.452644     3.1e+04
iter: 257  22:58:29  968.953161     2.1e+04
iter: 258  22:58:31  986.135292     1.9e+04
iter: 259  22:58:33 1002.729165     1.8e+04
iter: 260  22:58:35 1015.200495     1.0e+04
iter: 261  22:58:37 1026.124589     9.9e+03
iter: 262  22:58:39 1036.245917     9.6e+03
iter: 263  22:58:41 1046.457183     9.2e+03
iter: 264  22:58:43 1054.893278     8.9e+03
iter: 265  22:58:45 1065.044182     8.4e+03
iter: 266  22:58:47 1072.699099     8.1e+03
iter: 267  22:58:49 1083.029472     7.5e+03
iter: 268  22:58:51 1092.753609     6.9e+03
iter: 269  22:58:53 1101.458487     6.3e+03
iter: 270  22:58:56 1109.422461     5.9e+03
iter: 271  22:58:58 1116.054878     5.7e+03
iter: 272  22:59:00 1122.572795     5.4e+03
iter: 273  22:59:02 1127.526958     5.4e+03
iter: 274  22:59:04 1133.790267     5.1e+03
iter: 275  22:59:06 1139.642382     4.7e+03
iter: 276  22:59:08 1146.293019     4.2e+03
iter: 277  22:59:10 1151.271301     4.0e+03
iter: 278  22:59:12 1155.968975     3.8e+03
iter: 279  22:59:14 1159.656800     3.6e+03
iter: 280  22:59:16 1161.303608     3.2e+03
iter: 281  22:59:18 1163.147637     2.5e+03
iter: 282  22:59:20 1164.831787     2.2e+03
iter: 283  22:59:22 1168.100393     1.9e+03
iter: 284  22:59:24 1172.781835     1.9e+03
iter: 285  22:59:26 1174.105314     1.9e+03
iter: 286  22:59:28 1175.938319     1.8e+03
iter: 287  22:59:30 1177.873932     1.8e+03
iter: 288  22:59:32 1181.241580     1.3e+03
iter: 289  22:59:35 1182.103578     1.5e+03
iter: 290  22:59:37 1182.653861     1.2e+03
iter: 291  22:59:39 1183.586982     1.2e+03
iter: 292  22:59:41 1185.081561     1.1e+03
iter: 293  22:59:43 1186.144766     1.1e+03
iter: 294  22:59:45 1187.381974     1.1e+03
iter: 295  22:59:47 1188.618461     1.0e+03
iter: 296  22:59:49 1191.282897     9.2e+02
iter: 297  22:59:51 1191.530232     8.6e+02
iter: 298  22:59:53 1191.998794     7.9e+02
iter: 299  22:59:55 1192.903860     7.4e+02
iter: 300  22:59:57 1194.444796     6.3e+02
iter: 301  23:00:00 1195.529938     6.5e+02
iter: 302  23:00:02 1196.081364     6.0e+02
iter: 303  23:00:04 1196.784540     5.8e+02
iter: 304  23:00:06 1197.934740     5.1e+02
iter: 305  23:00:08 1198.429864     5.1e+02
iter: 306  23:00:10 1198.855961     4.9e+02
iter: 307  23:00:12 1199.219203     4.7e+02
iter: 308  23:00:14 1200.390673     3.8e+02
iter: 309  23:00:16 1200.800501     4.2e+02
iter: 310  23:00:18 1200.915848     3.9e+02
iter: 311  23:00:20 1201.136983     3.6e+02
iter: 312  23:00:22 1201.688813     3.4e+02
iter: 313  23:00:24 1202.523716     2.7e+02
iter: 314  23:00:26 1202.781096     2.6e+02
iter: 315  23:00:28 1202.999921     2.5e+02
iter: 316  23:00:30 1203.353523     2.4e+02
iter: 317  23:00:33 1204.025498     2.4e+02
iter: 318  23:00:35 1204.880753     2.6e+02
iter: 319  23:00:37 1205.253884     2.6e+02
iter: 320  23:00:39 1205.505242     2.4e+02
iter: 321  23:00:41 1206.644218     2.5e+02
iter: 322  23:00:43 1206.992577     2.4e+02
iter: 323  23:00:45 1207.019526     2.0e+02
iter: 324  23:00:47 1207.417961     1.2e+02
iter: 325  23:00:49 1207.825405     1.2e+02
iter: 326  23:00:51 1207.994968     1.1e+02
iter: 327  23:00:53 1208.456562     1.7e+02
iter: 328  23:00:55 1208.956160     1.9e+02
iter: 329  23:00:57 1209.514828     1.9e+02
iter: 330  23:00:59 1209.845478     2.0e+02
iter: 331  23:01:01 1209.916401     1.8e+02
iter: 332  23:01:03 1210.053551     1.8e+02
iter: 333  23:01:06 1210.121820     1.1e+02

Unoccupied orbitals did not converge after 333 iterations

Converged after 10 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:        +29.789955
Potential:      -33.785234
External:        +0.000000
XC:             -29.585096
Entropy (-ST):   +0.000000
Local:           +0.028314
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    -10.55200    1.00000    -10.55200    1.00000
    4     -8.84311    1.00000     -8.84311    1.00000
    5     -6.93868    1.00000     -6.93868    1.00000
    6    603.85344    0.00000    603.97886    0.00000
    7    604.68194    0.00000    604.53328    0.00000
    8    605.05736    0.00000    605.06042    0.00000
    9    605.18438    0.00000    605.26864    0.00000
   10    606.06946    0.00000    606.26349    0.00000
   11    606.97169    0.00000    606.97192    0.00000
   12    607.68000    0.00000    608.32669    0.00000
   13    608.80355    0.00000    608.55748    0.00000
   14    610.64989    0.00000    610.64728    0.00000
   15    611.36475    0.00000    611.18025    0.00000

Fermi level: -3.89934

Gap: 610.792 eV
Transition (v -> c):
  (s=0, k=0, n=5, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=6, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.724     2.724   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 8.414     0.159   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.120     0.120   0.0% |
 Communicate:                                0.223     0.223   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.008     0.008   0.0% |
 XC 3D grid:                                 7.902     7.902   0.9% |
PWDescriptor:                                0.592     0.592   0.1% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 846.358     0.125   0.0% |
 Apply H:                                    3.954     3.951   0.5% |
  HMM T:                                     0.003     0.003   0.0% |
 Density:                                    2.702     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.275     2.275   0.3% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.427     0.427   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 831.313     1.374   0.2% |
  Apply H:                                  22.052    22.036   2.5% ||
   HMM T:                                    0.016     0.016   0.0% |
  Density:                                  29.523     0.000   0.0% |
   Atomic density matrices:                  0.011     0.011   0.0% |
   Mix:                                     24.781    24.781   2.9% ||
   Multipole moments:                        0.003     0.003   0.0% |
   Pseudo density:                           4.727     4.727   0.5% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                     10.121    10.121   1.2% |
  Gradient unoccupied orbitals:            677.364    12.212   1.4% ||
   Apply H:                                662.302   661.814  76.4% |------------------------------|
    HMM T:                                   0.487     0.487   0.1% |
   Orthonormalize:                           2.850     0.074   0.0% |
    calc_s_matrix:                           0.280     0.280   0.0% |
    inverse-cholesky:                        0.114     0.114   0.0% |
    projections:                             1.943     1.943   0.2% |
    rotate_psi_s:                            0.438     0.438   0.1% |
  Hamiltonian:                              90.721     1.741   0.2% |
   Atomic:                                   0.006     0.006   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            1.305     1.305   0.2% |
   Communicate:                              0.924     0.924   0.1% |
   New Kinetic Energy:                       0.009     0.009   0.0% |
   Poisson:                                  0.052     0.052   0.0% |
   XC 3D grid:                              86.683    86.683  10.0% |---|
  Orthonormalize:                            0.102     0.003   0.0% |
   Orthonormalize:                           0.012     0.001   0.0% |
    calc_s_matrix:                           0.001     0.001   0.0% |
    inverse-cholesky:                        0.003     0.003   0.0% |
    projections:                             0.006     0.006   0.0% |
    rotate_psi_s:                            0.001     0.001   0.0% |
   calc_s_matrix:                            0.008     0.008   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.061     0.061   0.0% |
   rotate_psi_s:                             0.014     0.014   0.0% |
  projections:                               0.058     0.058   0.0% |
 Hamiltonian:                                8.259     0.153   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.118     0.118   0.0% |
  Communicate:                               0.086     0.086   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.004     0.004   0.0% |
  XC 3D grid:                                7.897     7.897   0.9% |
 projections:                                0.004     0.004   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.668     7.668   0.9% |
-------------------------------------------------------------------
Total:                                               865.756 100.0%

Memory usage: 1.68 GiB
Date: Sat Oct 21 23:01:21 2023
