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

User:   aes38@compute-54
Date:   Thu Aug 17 14:13:37 2023
Arch:   x86_64
Pid:    612181
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/startfd/ninthext
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: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  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: 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: 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: 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: 337.00 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 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:
  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. 1.]],
                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:
  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.)

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: 428.42 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 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
                         energy  eigst   dens
iter:   1 14:16:57   -22.262243  +0.16  -4.12c   -2.0000
iter:   2 14:18:13   -22.635797  -0.67  -4.93c   -2.0000
iter:   3 14:19:39   -22.673249  -0.99  -4.90c   -2.0000
iter:   4 14:21:20   -22.720597  -0.75  -4.83c   -2.0000
iter:   5 14:23:09   -22.702305  +0.74  -3.38    -2.0000
iter:   6 14:25:10   -22.744356  +1.23  -4.54c   -2.0000
iter:   7 14:26:42   -22.441455  +1.92  -4.87c   -2.0000
iter:   8 14:28:44   -22.936604  -0.09  -4.88c   -2.0000
iter:   9 14:30:53   -22.617473  +1.77  -3.92    -2.0000
iter:  10 14:33:15   -22.922489  +0.99  -4.68c   -2.0000
iter:  11 14:36:39   -22.897859  +1.21  -4.25c   -2.0000
iter:  12 14:39:10   -22.967902  +0.76  -3.90    -2.0000
iter:  13 14:40:49   -23.016160  +0.31  -3.51    -2.0000
iter:  14 14:43:18   -24.266294  -0.70  -1.74    -2.0000
iter:  15 14:44:59   -24.256683  -0.76  -0.94    -2.0000
iter:  16 14:46:40   -23.040120  -1.27  -2.94    -2.0000
iter:  17 14:48:21   -23.044081  -1.33  -0.96    -2.0000
iter:  18 14:50:01   -23.040481c -1.29  -0.94    -2.0000
iter:  19 14:51:57   -24.279508  -1.09  -4.33c   -2.0000
iter:  20 14:53:35   -24.341628  -1.51  -1.71    -2.0000
iter:  21 14:55:15   -23.032222  -1.01  -2.45    -2.0000
iter:  22 14:56:26   -23.040861  -1.56  -4.17c   -2.0000
iter:  23 14:57:31   -23.046697  +0.21  -3.85    -2.0000
iter:  24 14:59:10   -22.933378  +0.65  -2.85    -2.0000
iter:  25 15:01:06   -24.341496  +0.01  -4.36c   -2.0000
iter:  26 15:02:45   -24.338695  +0.93  -1.75    -2.0000
iter:  27 15:04:25   -24.340386c +0.34  -0.91    -2.0000
iter:  28 15:06:05   -24.332958  -0.17  -0.87    -2.0000
iter:  29 15:07:47   -23.059595  -0.57  -2.70    -2.0000
iter:  30 15:09:28   -23.062695  -1.32  -4.26c   -2.0000
iter:  31 15:10:32   -23.061832c +0.10  -3.38    -2.0000
iter:  32 15:12:05   -23.027591  +1.03  -4.25c   -2.0000
iter:  33 15:13:27   -23.005568  +1.24  -4.67c   -2.0000
iter:  34 15:15:03   -22.951264  +1.44  -2.56    -2.0000
iter:  35 15:17:09   -24.334160  +0.79  -4.21c   -2.0000
iter:  36 15:18:07   -24.309078  +1.21  -3.23    -2.0000
iter:  37 15:19:04   -24.348195  +1.13  -2.81    -2.0000
iter:  38 15:20:21   -24.219022  +1.55  -1.72    -2.0000
iter:  39 15:21:40   -24.347374  +1.26  -2.49    -2.0000
iter:  40 15:23:00   -22.887520  +1.22  -1.04    -2.0000
iter:  41 15:24:18   -23.074766  +0.90  -0.93    -2.0000
iter:  42 15:26:07   -24.427074  -0.44  -4.67c   -2.0000
iter:  43 15:26:57   -24.421257  +0.30  -3.98    -2.0000
iter:  44 15:27:44   -24.423155c +0.25  -3.84    -2.0000
iter:  45 15:28:44   -24.417390c +0.52  -3.58    -2.0000
iter:  46 15:29:48   -24.415814  +0.65  -4.27c   -2.0000
iter:  47 15:30:48   -24.427906  +0.35  -3.49    -2.0000
iter:  48 15:32:05   -24.099517  +1.20  -1.82    -2.0000
iter:  49 15:33:24   -22.879915  +0.84  -1.12    -2.0000
iter:  50 15:34:43   -23.048763  +0.59  -2.48    -2.0000
iter:  51 15:36:03   -23.089944  +0.84  -0.97    -2.0000
iter:  52 15:38:10   -23.090723  -1.03  -3.68    -2.0000
iter:  53 15:39:42   -23.102557  -0.20  -4.52c   -2.0000
iter:  54 15:40:57   -23.091120  -1.10  -4.95c   -2.0000
iter:  55 15:42:15   -23.111072  -1.48  -2.65    -2.0000
iter:  56 15:44:04   -23.114519  -1.62  -3.21    -2.0000
iter:  57 15:45:17   -23.116085c -0.15  -3.99    -2.0000
iter:  58 15:46:13   -23.112325c +0.32  -3.54    -2.0000
iter:  59 15:47:12   -23.108816  +0.57  -3.86    -2.0000
iter:  60 15:48:30   -23.104856  -1.19  -4.14c   -2.0000
iter:  61 15:49:36   -23.124216  -0.76  -3.82    -2.0000
iter:  62 15:50:22   -23.111580  +0.72  -4.18c   -2.0000
iter:  63 15:50:56   -23.085959  +1.10  -3.60    -2.0000
iter:  64 15:51:24   -23.134125  +0.37  -3.74    -2.0000
iter:  65 15:52:02   -23.094719  -0.22  -2.37    -2.0000
iter:  66 15:52:42   -23.084566  +1.13  -0.96    -2.0000
iter:  67 15:53:22   -24.472222  +1.15  -0.94    -2.0000
iter:  68 15:54:02   -23.111364  +0.79  -0.99    -2.0000
iter:  69 15:54:42   -23.229269  +0.74  -1.00    -2.0000
iter:  70 15:55:39   -24.360595  +0.14  -4.19c   -2.0000
iter:  71 15:56:16   -24.365585  -0.77  -1.84    -2.0000
iter:  72 15:56:56   -24.358154  +0.12  -0.91    -2.0000
iter:  73 15:57:36   -24.370704  +0.19  -0.92    -2.0000
iter:  74 15:58:17   -24.346621  +0.06  -0.91    -2.0000
iter:  75 15:58:48   -24.359072  +0.06  -0.92    -2.0000
iter:  76 15:59:10   -24.328874  +0.05  -0.90    -2.0000
iter:  77 15:59:33   -23.100280  -0.16  -2.79    -2.0000
iter:  78 16:00:02   -24.413854  -0.45  -4.36c   -2.0000
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iter: 834 19:32:22   -24.436252c -3.59  -4.34c   -2.0000
iter: 835 19:32:55   -24.436252c -3.31  -3.61    -2.0000
iter: 836 19:33:17   -24.436253c -3.95  -5.34c   -2.0000
iter: 837 19:33:56   -24.436254c -5.11  -4.12c   -2.0000
iter: 838 19:34:41   -24.436228c -2.22  -4.09c   -2.0000
iter: 839 19:35:21   -24.436246c -2.60  -4.21c   -2.0000
iter: 840 19:35:54   -24.436264c -3.96  -2.94    -2.0000
iter: 841 19:37:09   -24.402564  -0.94  -1.73    -2.0000
iter: 842 19:38:26   -24.347325  +0.75  -0.92    -2.0000
iter: 843 19:39:43   -24.355053  +0.75  -0.93    -2.0000
iter: 844 19:41:00   -24.353605  +0.74  -0.93    -2.0000
iter: 845 19:42:16   -24.351629c +0.72  -0.94    -2.0000
iter: 846 19:43:32   -24.352976c +0.71  -0.94    -2.0000
iter: 847 19:44:48   -24.356190c +0.71  -0.94    -2.0000
iter: 848 19:46:05   -24.356168c +0.70  -0.94    -2.0000
iter: 849 19:47:21   -24.356394c +0.71  -0.94    -2.0000
iter: 850 19:48:37   -24.356203c +0.71  -0.94    -2.0000
iter: 851 19:49:54   -24.355873c +0.71  -0.94    -2.0000
iter: 852 19:51:11   -24.352340c +0.71  -0.95    -2.0000
iter: 853 19:52:26   -24.356170c +0.71  -0.94    -2.0000
iter: 854 19:53:44   -24.353818c +0.71  -0.95    -2.0000
iter: 855 19:55:00   -24.344886  +0.71  -0.93    -2.0000
iter: 856 19:56:18   -24.351694  +0.71  -0.95    -2.0000
iter: 857 19:57:36   -24.347794  +0.71  -0.94    -2.0000
iter: 858 19:58:53   -24.351110c +0.71  -0.95    -2.0000
iter: 859 20:00:09   -24.351256c +0.71  -0.94    -2.0000
iter: 860 20:01:26   -24.350695c +0.71  -0.94    -2.0000
iter: 861 20:02:42   -24.350760c +0.71  -0.94    -2.0000
iter: 862 20:03:59   -24.349761c +0.71  -0.94    -2.0000
iter: 863 20:05:15   -24.350428c +0.71  -0.94    -2.0000
iter: 864 20:06:32   -24.350096c +0.71  -0.94    -2.0000
iter: 865 20:07:48   -24.349370c +0.71  -0.94    -2.0000
iter: 866 20:09:04   -24.350204c +0.71  -0.94    -2.0000
iter: 867 20:10:22   -24.350027c +0.71  -0.94    -2.0000
iter: 868 20:11:38   -24.347636c +0.72  -0.94    -2.0000
iter: 869 20:12:54   -24.350492c +0.71  -0.95    -2.0000
iter: 870 20:14:11   -24.350867c +0.71  -0.94    -2.0000
iter: 871 20:15:29   -24.351293c +0.71  -0.94    -2.0000
iter: 872 20:16:46   -24.351447c +0.71  -0.95    -2.0000
iter: 873 20:18:03   -24.343527  +0.72  -0.93    -2.0000
iter: 874 20:19:20   -24.350407  +0.72  -0.95    -2.0000
iter: 875 20:20:31   -24.411269  -0.07  -3.86    -2.0000
iter: 876 20:21:43   -24.375819  -0.87  -1.72    -2.0000
iter: 877 20:23:17   -24.401432  +0.10  -4.73c   -2.0000
iter: 878 20:24:30   -24.180875  -0.54  -2.60    -2.0000
iter: 879 20:25:47   -24.324913  +1.14  -4.08c   -2.0000
iter: 880 20:27:01   -23.749764  -0.40  -3.07    -2.0000
iter: 881 20:28:36   -24.398823  -1.04  -1.77    -2.0000
iter: 882 20:29:54   -24.405951  +0.67  -2.50    -2.0000
iter: 883 20:31:09   -24.437950  +0.11  -2.85    -2.0000
iter: 884 20:32:26   -24.384905  +0.51  -0.94    -2.0000
iter: 885 20:33:43   -24.403913  +0.75  -2.47    -2.0000
iter: 886 20:35:05   -24.431324  -0.51  -4.48c   -2.0000
iter: 887 20:35:55   -24.431314  -0.35  -4.88c   -2.0000
iter: 888 20:36:52   -24.429326c +0.15  -4.91c   -2.0000
iter: 889 20:37:44   -24.421833  +0.51  -4.76c   -2.0000
iter: 890 20:38:35   -24.435383  -0.99  -4.87c   -2.0000
iter: 891 20:39:21   -24.435966  -2.18  -4.19c   -2.0000
iter: 892 20:40:06   -24.435831c -1.10  -4.24c   -2.0000
iter: 893 20:40:52   -24.435836c -1.03  -3.75    -2.0000
iter: 894 20:41:20   -24.436142c -1.58  -3.87    -2.0000
iter: 895 20:41:54   -24.436251c -2.30  -3.57    -2.0000
iter: 896 20:42:29   -24.436284c -2.43  -3.18    -2.0000
iter: 897 20:42:56   -24.436164c -1.45  -4.28c   -2.0000
iter: 898 20:43:23   -24.436296c -2.30  -4.37c   -2.0000
iter: 899 20:44:01   -24.436319c -3.34  -4.02c   -2.0000
iter: 900 20:44:35   -24.436319c -3.01  -3.87    -2.0000
iter: 901 20:45:15   -24.436127c -1.32  -4.16c   -2.0000
iter: 902 20:45:44   -24.436326c -3.68  -4.53c   -2.0000
iter: 903 20:46:12   -24.436328c -5.01  -4.69c   -2.0000
iter: 904 20:46:46   -24.436328c -3.46  -3.47    -2.0000
iter: 905 20:47:19   -24.436311c -2.33  -3.64    -2.0000
iter: 906 20:47:47   -24.436329c -3.56  -4.49c   -2.0000
iter: 907 20:48:21   -24.436330c -4.28  -3.82    -2.0000
iter: 908 20:49:00   -24.436326c -2.91  -4.82c   -2.0000
iter: 909 20:49:28   -24.436329c -3.25  -4.43c   -2.0000
iter: 910 20:49:57   -24.436329c -3.17  -4.57c   -2.0000
iter: 911 20:50:31   -24.436332c -4.45  -3.79    -2.0000
iter: 912 20:51:06   -24.436324c -2.74  -3.57    -2.0000
iter: 913 20:51:33   -24.436328c -3.01  -4.69c   -2.0000
iter: 914 20:52:00   -24.436332c -4.81  -4.32c   -2.0000
iter: 915 20:52:22   -24.436332c -4.05  -5.41c   -2.0000
iter: 916 20:52:45   -24.436332c -3.90  -5.12c   -2.0000
iter: 917 20:53:19   -24.436331c -3.54  -3.74    -2.0000
iter: 918 20:53:47   -24.436332c -3.73  -4.56c   -2.0000
iter: 919 20:54:20   -24.436333c -4.33  -3.79    -2.0000
iter: 920 20:54:48   -24.436330c -3.22  -4.39c   -2.0000
iter: 921 20:55:16   -24.436332c -3.92  -4.57c   -2.0000
iter: 922 20:55:44   -24.436333c -5.79  -4.43c   -2.0000
iter: 923 20:56:06   -24.436333c -4.66  -5.64c   -2.0000
iter: 924 20:56:29   -24.436333c -4.55  -5.48c   -2.0000
iter: 925 20:57:04   -24.436333c -4.54  -3.85    -2.0000
iter: 926 20:57:32   -24.436333c -4.40  -4.49c   -2.0000
iter: 927 20:58:06   -24.436333c -4.62  -3.90    -2.0000
iter: 928 20:58:27   -24.436333c -4.19  -5.27c   -2.0000
iter: 929 20:58:50   -24.436333c -4.83  -5.00c   -2.0000
iter: 930 20:59:13   -24.436333c -5.90  -5.21c   -2.0000
iter: 931 20:59:35   -24.436333c -5.84  -5.15c   -2.0000
iter: 932 20:59:57   -24.436333c -4.51  -5.31c   -2.0000
iter: 933 21:00:18   -24.436333c -4.83  -5.38c   -2.0000
iter: 934 21:00:52   -24.436333c -5.38  -3.91    -2.0000
iter: 935 21:01:14   -24.436333c -5.92  -5.50c   -2.0000
iter: 936 21:01:36   -24.436333c -4.84  -4.87c   -2.0000
iter: 937 21:02:11   -24.436333c -4.45  -3.80    -2.0000
iter: 938 21:02:56   -24.427667  +0.25  -3.99    -2.0000
iter: 939 21:03:47   -24.436332  -3.39  -4.82c   -2.0000
iter: 940 21:04:08   -24.436332  -3.36  -5.78c   -2.0000
iter: 941 21:04:37   -24.436333c -3.98  -4.26c   -2.0000
iter: 942 21:05:11   -24.436332c -3.36  -3.50    -2.0000
iter: 943 21:05:56   -24.435805c -0.92  -3.73    -2.0000
iter: 944 21:06:40   -24.436306c -2.20  -3.35    -2.0000
iter: 945 21:07:08   -24.436316c -2.40  -4.57c   -2.0000
iter: 946 21:07:48   -24.436264c -1.82  -3.73    -2.0000
iter: 947 21:08:28   -24.436330c -3.13  -3.70    -2.0000
iter: 948 21:08:55   -24.436329c -3.01  -3.94    -2.0000
iter: 949 21:09:24   -24.436334c -4.91  -4.20c   -2.0000
iter: 950 21:09:51   -24.436334c -3.83  -4.37c   -2.0000
iter: 951 21:10:18   -24.436335c -5.69  -4.62c   -2.0000
iter: 952 21:10:46   -24.436335c -4.95  -4.75c   -2.0000
iter: 953 21:11:13   -24.436335c -4.60  -4.72c   -2.0000
iter: 954 21:11:42   -24.436334c -3.67  -4.34c   -2.0000
iter: 955 21:12:10   -24.436334c -4.07  -4.74c   -2.0000
iter: 956 21:12:38   -24.436335c -5.71  -4.78c   -2.0000
iter: 957 21:13:00   -24.436335c -5.63  -5.67c   -2.0000
iter: 958 21:13:27   -24.436335c -5.09  -5.28c   -2.0000
iter: 959 21:13:54   -24.436335c -5.46  -4.89c   -2.0000
iter: 960 21:14:22   -24.436335c -5.59  -4.93c   -2.0000
iter: 961 21:14:43   -24.436335c -6.13  -5.82c   -2.0000
iter: 962 21:15:05   -24.436335c -5.98  -5.48c   -2.0000
iter: 963 21:15:32   -24.436335c -5.74  -4.97c   -2.0000
iter: 964 21:15:59   -24.436335c -5.42  -4.86c   -2.0000
iter: 965 21:16:25   -24.436335c -4.92  -4.83c   -2.0000
iter: 966 21:16:52   -24.436335c -6.01  -4.99c   -2.0000
iter: 967 21:17:14   -24.436335c -5.50  -5.89c   -2.0000
iter: 968 21:17:36   -24.436335c -6.42  -6.58c   -2.0000
iter: 969 21:17:58   -24.436335c -6.44  -6.32c   -2.0000
iter: 970 21:18:20   -24.436335c -5.98  -6.40c   -2.0000
iter: 971 21:18:43   -24.436335c -5.89  -6.15c   -2.0000
iter: 972 21:19:04   -24.436335c -6.00  -5.88c   -2.0000
iter: 973 21:19:26   -24.436335c -5.70  -5.97c   -2.0000
iter: 974 21:19:48   -24.436335c -7.02  -6.50c   -2.0000
iter: 975 21:20:10   -24.436335c -7.69c -6.59c   -2.0000

Occupied states converged after 229 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  21:20:18  -11.796354     5.6e+00
iter:   2  21:20:28  -11.802067     1.5e+00
iter:   3  21:20:38  -11.836823     1.2e+01
iter:   4  21:20:48  -11.844321     3.6e+01
iter:   5  21:20:59  -11.789755     5.6e+01
iter:   6  21:21:08  -11.680654     1.1e+02
iter:   7  21:21:18  -11.797341     3.6e+01
iter:   8  21:21:29  -11.814919     1.6e+01
iter:   9  21:21:38  -11.790869     1.0e+01
iter:  10  21:21:48  -11.837983     2.0e+01
iter:  11  21:21:59  -11.849640     2.2e+01
iter:  12  21:22:09  -11.810949     4.7e+01
iter:  13  21:22:19  -11.856829     2.5e+01
iter:  14  21:22:29  -11.828514     1.9e+01
iter:  15  21:22:39  -11.853544     5.4e+00
iter:  16  21:22:50  -11.865259     3.5e+00
iter:  17  21:23:00  -11.882564     1.8e+00
iter:  18  21:23:10  -11.905360     4.6e+00
iter:  19  21:23:20  -11.887743     3.6e+01
iter:  20  21:23:30  -11.900943     6.2e+00
iter:  21  21:23:40  -11.908958     1.8e+00
iter:  22  21:23:50  -11.911337     5.6e-01
iter:  23  21:24:00  -11.912705     2.0e+00
iter:  24  21:24:11  -11.914346     1.7e+00
iter:  25  21:24:21  -11.914437     8.3e-01
iter:  26  21:24:31  -11.916119     3.9e-01
iter:  27  21:24:41  -11.915693     4.3e-01
iter:  28  21:24:51  -11.914493     2.7e+00
iter:  29  21:25:02  -11.916860     4.0e-01
iter:  30  21:25:12  -11.917932     1.4e-01
iter:  31  21:25:22  -11.918444     9.8e-02
iter:  32  21:25:32  -11.918023     1.4e-01
iter:  33  21:25:42  -11.916027     2.7e+00
iter:  34  21:25:53  -11.917581     1.9e-01
iter:  35  21:26:03  -11.918047     7.3e-02
iter:  36  21:26:13  -11.918492     7.5e-02
iter:  37  21:26:23  -11.917856     1.6e-01
iter:  38  21:26:34  -11.917942     3.7e-01
iter:  39  21:26:44  -11.917845     4.0e-01
iter:  40  21:26:54  -11.918462     3.1e-02
iter:  41  21:27:04  -11.918608     1.5e-02
iter:  42  21:27:14  -11.918614     3.1e-02
iter:  43  21:27:24  -11.918212     5.2e-01
iter:  44  21:27:34  -11.918442     5.6e-02
iter:  45  21:27:44  -11.918595     1.7e-02
iter:  46  21:27:54  -11.918723     3.9e-02
iter:  47  21:28:04  -11.918739     2.2e-02
iter:  48  21:28:14  -11.918682     1.8e-01
iter:  49  21:28:25  -11.918727     1.3e-02
iter:  50  21:28:35  -11.918797     1.0e-02
iter:  51  21:28:45  -11.918755     2.5e-02
iter:  52  21:28:55  -11.918668     8.5e-02
iter:  53  21:29:05  -11.918395     5.9e-02
iter:  54  21:29:15  -11.918566     2.0e-02
iter:  55  21:29:25  -11.918667     3.1e-02
iter:  56  21:29:35  -11.918603     3.3e-02
iter:  57  21:29:45  -11.918328     9.7e-01
iter:  58  21:29:55  -11.918434     1.1e-01
iter:  59  21:30:05  -11.918643     3.1e-02
iter:  60  21:30:15  -11.918552     3.7e-02
iter:  61  21:30:25  -11.918435     9.4e-02
iter:  62  21:30:35  -11.918368     2.1e-01
iter:  63  21:30:44  -11.917385     2.5e+00
iter:  64  21:30:54  -11.918384     4.7e-02
iter:  65  21:31:05  -11.918577     8.2e-02
iter:  66  21:31:15  -11.918482     2.8e-01
iter:  67  21:31:25  -11.918408     2.4e-01
iter:  68  21:31:35  -11.918403     7.0e-02
iter:  69  21:31:45  -11.918643     4.6e-02
iter:  70  21:31:56  -11.917289     1.2e+00
iter:  71  21:32:06  -11.916718     1.8e-01
iter:  72  21:32:16  -11.917152     3.3e-01
iter:  73  21:32:26  -11.917137     1.3e+00
iter:  74  21:32:36  -11.917139     1.3e+00
iter:  75  21:32:47  -11.916305     7.7e-01
iter:  76  21:32:57  -11.915732     1.8e-01
iter:  77  21:33:07  -11.917453     2.9e-01
iter:  78  21:33:17  -11.917536     3.4e-01
iter:  79  21:33:27  -11.917580     5.8e-01
iter:  80  21:33:37  -11.916403     2.5e+00
iter:  81  21:33:47  -11.917725     3.5e-01
iter:  82  21:33:57  -11.918357     1.1e-01
iter:  83  21:34:08  -11.918859     1.9e-01
iter:  84  21:34:18  -11.918462     3.8e-01
iter:  85  21:34:28  -11.914426     5.8e+00
iter:  86  21:34:38  -11.917255     4.0e-01
iter:  87  21:34:49  -11.918269     2.4e-01
iter:  88  21:34:59  -11.918697     8.6e-01
iter:  89  21:35:09  -11.918150     4.4e-01
iter:  90  21:35:19  -11.917383     3.9e+00
iter:  91  21:35:30  -11.918544     5.3e-01
iter:  92  21:35:40  -11.918680     4.3e-01
iter:  93  21:35:50  -11.918134     2.7e-01
iter:  94  21:36:00  -11.918130     2.7e-01
iter:  95  21:36:10  -11.913690     1.2e+01
iter:  96  21:36:21  -11.914018     5.5e+00
iter:  97  21:36:31  -11.914139     1.1e+01
iter:  98  21:36:41  -11.916952     5.6e+00
iter:  99  21:36:51  -11.918191     2.8e+00
iter: 100  21:37:01  -11.918438     1.1e-01
iter: 101  21:37:12  -11.919165     1.9e-01
iter: 102  21:37:22  -11.918882     7.1e-01
iter: 103  21:37:32  -11.918833     5.2e-01
iter: 104  21:37:42  -11.918249     5.2e-01
iter: 105  21:37:53  -11.916314     6.4e+00
iter: 106  21:38:03  -11.918256     4.0e-01
iter: 107  21:38:13  -11.918471     7.3e-01
iter: 108  21:38:23  -11.918728     3.8e-02
iter: 109  21:38:33  -11.918476     2.9e-01
iter: 110  21:38:43  -11.917887     8.3e-01
iter: 111  21:38:53  -11.916292     6.3e-01
iter: 112  21:39:03  -11.915074     1.3e+00
iter: 113  21:39:13  -11.915268     3.8e-01
iter: 114  21:39:23  -11.912705     8.0e+00
iter: 115  21:39:33  -11.915611     1.2e-01
iter: 116  21:39:43  -11.916196     1.8e+00
iter: 117  21:39:53  -11.916971     2.8e-01
iter: 118  21:40:02  -11.916790     5.8e-01
iter: 119  21:40:13  -11.916595     6.0e-01
iter: 120  21:40:23  -11.916487     2.5e-01
iter: 121  21:40:33  -11.915945     1.4e+00
iter: 122  21:40:43  -11.916581     8.4e-02
iter: 123  21:40:54  -11.916673     6.8e-02
iter: 124  21:41:04  -11.916697     9.1e-02
iter: 125  21:41:14  -11.916099     1.8e+00
iter: 126  21:41:24  -11.916653     8.6e-02
iter: 127  21:41:35  -11.916554     7.1e-02
iter: 128  21:41:44  -11.916416     1.1e-01
iter: 129  21:41:55  -11.915707     1.5e+00
iter: 130  21:42:05  -11.916265     3.9e-02
iter: 131  21:42:15  -11.916323     6.8e-03
iter: 132  21:42:25  -11.916328     3.7e-03
iter: 133  21:42:35  -11.916293     1.4e-02
iter: 134  21:42:46  -11.915772     9.5e-01
iter: 135  21:42:56  -11.916008     3.4e-02
iter: 136  21:43:06  -11.915984     7.8e-02
iter: 137  21:43:16  -11.915859     1.4e-01
iter: 138  21:43:26  -11.915432     9.8e-01
iter: 139  21:43:37  -11.915809     2.3e-02
iter: 140  21:43:47  -11.915844     5.9e-03
iter: 141  21:43:57  -11.915871     1.2e-02
iter: 142  21:44:07  -11.915854     6.5e-03
iter: 143  21:44:17  -11.915534     7.1e-01
iter: 144  21:44:27  -11.915731     2.1e-02
iter: 145  21:44:37  -11.915695     5.2e-02
iter: 146  21:44:48  -11.915602     9.1e-02
iter: 147  21:44:58  -11.915533     4.8e-02
iter: 148  21:45:08  -11.915594     6.5e-03
iter: 149  21:45:18  -11.915617     1.2e-02
iter: 150  21:45:28  -11.915593     1.2e-02
iter: 151  21:45:38  -11.915108     1.3e+00
iter: 152  21:45:49  -11.915479     1.2e-02
iter: 153  21:45:59  -11.915469     2.7e-02
iter: 154  21:46:09  -11.915390     8.0e-02
iter: 155  21:46:19  -11.915348     7.9e-02
iter: 156  21:46:30  -11.915380     1.0e-02
iter: 157  21:46:40  -11.915380     4.8e-03
iter: 158  21:46:50  -11.915336     1.2e-02
iter: 159  21:47:01  -11.915270     9.9e-02
iter: 160  21:47:11  -11.914991     6.3e-01
iter: 161  21:47:21  -11.915259     6.8e-03
iter: 162  21:47:32  -11.915279     1.2e-02
iter: 163  21:47:42  -11.915260     4.7e-02
iter: 164  21:47:52  -11.915188     1.5e-01
iter: 165  21:48:03  -11.915199     2.6e-02
iter: 166  21:48:13  -11.915175     6.9e-03
iter: 167  21:48:23  -11.915122     1.3e-02
iter: 168  21:48:33  -11.914969     3.0e-01
iter: 169  21:48:43  -11.915021     1.1e-02
iter: 170  21:48:53  -11.915021     5.1e-03
iter: 171  21:49:03  -11.914993     1.9e-02
iter: 172  21:49:13  -11.914964     7.6e-02
iter: 173  21:49:24  -11.914974     2.3e-02
iter: 174  21:49:34  -11.914968     2.1e-03
iter: 175  21:49:44  -11.914955     3.5e-03
iter: 176  21:49:55  -11.914899     1.1e-01
iter: 177  21:50:05  -11.914910     8.3e-03
iter: 178  21:50:16  -11.914913     3.5e-03
iter: 179  21:50:26  -11.914913     6.3e-03
iter: 180  21:50:36  -11.914903     5.7e-03
iter: 181  21:50:46  -11.914809     2.3e-01
iter: 182  21:50:56  -11.914894     7.9e-03
iter: 183  21:51:07  -11.914900     6.2e-04
iter: 184  21:51:17  -11.914890     8.6e-03
iter: 185  21:51:28  -11.914880     9.9e-03
iter: 186  21:51:38  -11.914847     1.8e-02
iter: 187  21:51:48  -11.914861     1.1e-03
iter: 188  21:51:58  -11.914866     1.6e-03
iter: 189  21:52:08  -11.914858     2.0e-03
iter: 190  21:52:18  -11.914807     9.5e-02
iter: 191  21:52:28  -11.914830     3.8e-03
iter: 192  21:52:38  -11.914826     4.2e-03
iter: 193  21:52:49  -11.914806     1.5e-02
iter: 194  21:52:59  -11.914770     2.8e-02
iter: 195  21:53:10  -11.914727     1.6e-02
iter: 196  21:53:20  -11.914711     2.6e-03
iter: 197  21:53:30  -11.914659     7.6e-03
iter: 198  21:53:40  -11.914601     1.2e-01
iter: 199  21:53:51  -11.914643     1.5e-02
iter: 200  21:54:01  -11.914653     2.2e-03
iter: 201  21:54:11  -11.914652     6.9e-03
iter: 202  21:54:21  -11.914648     1.9e-02
iter: 203  21:54:31  -11.914577     1.5e-01
iter: 204  21:54:41  -11.914634     3.5e-03
iter: 205  21:54:52  -11.914641     3.1e-03
iter: 206  21:55:01  -11.914637     9.1e-03
iter: 207  21:55:12  -11.914603     5.5e-02
iter: 208  21:55:22  -11.914610     9.8e-03
iter: 209  21:55:32  -11.914604     5.9e-03
iter: 210  21:55:42  -11.914584     1.5e-02
iter: 211  21:55:52  -11.914544     6.9e-02
iter: 212  21:56:02  -11.914474     7.9e-02
iter: 213  21:56:13  -11.914516     3.3e-03
iter: 214  21:56:23  -11.914522     1.2e-02
iter: 215  21:56:33  -11.914505     1.4e-02
iter: 216  21:56:43  -11.914363     2.6e-01
iter: 217  21:56:53  -11.914433     1.3e-02
iter: 218  21:57:04  -11.914432     8.3e-03
iter: 219  21:57:13  -11.914410     1.6e-02
iter: 220  21:57:23  -11.914321     1.4e-01
iter: 221  21:57:33  -11.914380     1.0e-02
iter: 222  21:57:43  -11.914389     1.2e-03
iter: 223  21:57:53  -11.914374     1.0e-02
iter: 224  21:58:03  -11.914354     1.9e-02
iter: 225  21:58:14  -11.914191     3.1e-01
iter: 226  21:58:24  -11.914311     6.0e-03
iter: 227  21:58:34  -11.914318     1.2e-03
iter: 228  21:58:45  -11.914297     1.6e-02
iter: 229  21:58:55  -11.914267     1.5e-02
iter: 230  21:59:05  -11.914004     4.9e-01
iter: 231  21:59:15  -11.914195     6.7e-03
iter: 232  21:59:24  -11.914206     4.4e-03
iter: 233  21:59:34  -11.914171     4.2e-02
iter: 234  21:59:44  -11.914116     5.1e-02
iter: 235  21:59:54  -11.913872     2.9e-01
iter: 236  22:00:04  -11.914017     6.6e-03
iter: 237  22:00:14  -11.914031     2.8e-03
iter: 238  22:00:24  -11.913991     1.6e-02
iter: 239  22:00:34  -11.913916     3.1e-02
iter: 240  22:00:45  -11.913793     2.5e-02
iter: 241  22:00:55  -11.913823     2.4e-03
iter: 242  22:01:05  -11.913825     4.0e-03
iter: 243  22:01:15  -11.913789     3.9e-03
iter: 244  22:01:25  -11.913624     2.0e-01
iter: 245  22:01:35  -11.913674     4.9e-03
iter: 246  22:01:45  -11.913676     1.1e-03
iter: 247  22:01:55  -11.913647     5.8e-03
iter: 248  22:02:05  -11.913603     2.2e-02
iter: 249  22:02:15  -11.913585     3.5e-03
iter: 250  22:02:25  -11.913572     1.2e-03
iter: 251  22:02:35  -11.913556     2.0e-03
iter: 252  22:02:46  -11.913496     6.4e-02
iter: 253  22:02:56  -11.913503     3.6e-03
iter: 254  22:03:06  -11.913499     8.2e-04
iter: 255  22:03:16  -11.913487     2.5e-03
iter: 256  22:03:26  -11.913470     6.0e-03
iter: 257  22:03:36  -11.913453     4.0e-03
iter: 258  22:03:47  -11.913449     1.1e-03
iter: 259  22:03:57  -11.913445     2.0e-03
iter: 260  22:04:07  -11.913429     4.3e-03
iter: 261  22:04:17  -11.913391     4.9e-02
iter: 262  22:04:27  -11.913419     5.1e-04
iter: 263  22:04:37  -11.913420     1.4e-04

Unoccupied orbitals converged after 263 iterations

Converged after 975 iterations.

Dipole moment: (0.000049, -0.002498, 0.000085) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.188186)
   1 C  ( 0.000000,  0.000000, -0.188180)
   2 H  ( 0.000000,  0.000000,  0.002711)
   3 H  ( 0.000000,  0.000000,  0.002715)
   4 H  ( 0.000000,  0.000000,  0.002711)
   5 H  ( 0.000000,  0.000000,  0.002716)

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

Kinetic:        +33.266541
Potential:      -33.752924
External:        +0.000000
XC:             -24.038596
Entropy (-ST):   +0.000000
Local:           +0.088644
SIC:             +0.000000
--------------------------
Free energy:    -24.436335
Extrapolated:   -24.436335

Spin contamination: 0.019187 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.63639    1.00000    -23.58969    1.00000
    1    -17.49204    1.00000    -17.96731    1.00000
    2    -14.87586    1.00000    -15.20859    1.00000
    3    -13.85536    1.00000    -14.16729    1.00000
    4    -11.66550    1.00000    -11.90486    1.00000
    5     -9.85501    0.00000    -11.80532    1.00000
    6     -3.82032    0.00000     -5.08941    0.00000
    7     -1.24556    0.00000     -2.06919    0.00000
    8     -0.59510    0.00000     -1.59690    1.00000
    9     -0.49562    0.00000     -1.26258    0.00000
   10      0.11029    0.00000     -0.76778    0.00000
   11      0.25994    0.00000     -0.32708    0.00000
   12      0.59228    0.00000     -0.32658    0.00000
   13      0.61533    0.00000     -0.22349    0.00000
   14      0.63850    0.00000     -0.10630    0.00000
   15      0.65652    0.00000     -0.03757    0.00000

Fermi level: inf

Writing to triplet.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.387     0.387   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.896     0.003   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.127     0.127   0.0% |
 Hartree integrate/restrict:                 0.171     0.171   0.0% |
 Poisson:                                    0.808     0.057   0.0% |
  Communicate from 1D:                       0.151     0.151   0.0% |
  Communicate from 2D:                       0.097     0.097   0.0% |
  Communicate to 1D:                         0.111     0.111   0.0% |
  Communicate to 2D:                         0.175     0.175   0.0% |
  FFT 1D:                                    0.094     0.094   0.0% |
  FFT 2D:                                    0.123     0.123   0.0% |
 XC 3D grid:                                 2.778     2.778   0.0% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               28285.538    87.759   0.3% |
 Apply hamiltonian:                          1.225     1.225   0.0% |
 Direct Minimisation step:               27932.398  1260.288   4.5% |-|
  Get Search Direction:                   6915.461  6915.461  24.4% |---------|
  Gradient unoccupied orbitals:            383.784   102.162   0.4% |
   Apply hamiltonian:                      221.364   221.364   0.8% |
   Orthonormalize:                          60.258     0.103   0.0% |
    calc_s_matrix:                           9.842     9.842   0.0% |
    inverse-cholesky:                       24.349    24.349   0.1% |
    projections:                             0.041     0.041   0.0% |
    rotate_psi_s:                           25.923    25.923   0.1% |
  Inner loop:                            19227.035   974.945   3.4% ||
   Energy and gradients:                  4684.151   104.737   0.4% |
    Unitary gradients:                     562.003   562.003   2.0% ||
    e/g grid calculations:                4017.410   131.877   0.5% |
     Apply hamiltonian:                   3885.533  3885.533  13.7% |----|
   Unitary matrix:                           2.444     2.444   0.0% |
   Update Kohn-Sham energy:              13565.495     0.234   0.0% |
    Density:                              1030.657     0.150   0.0% |
     Atomic density matrices:              198.884   198.884   0.7% |
     Mix:                                  674.192   674.192   2.4% ||
     Multipole moments:                     35.738    35.738   0.1% |
     Pseudo density:                       121.693   121.562   0.4% |
      Symmetrize density:                    0.131     0.131   0.0% |
    Hamiltonian:                         12534.604    14.180   0.1% |
     Atomic:                                 1.325     1.308   0.0% |
      XC Correction:                         0.017     0.017   0.0% |
     Calculate atomic Hamiltonians:          1.484     1.484   0.0% |
     Communicate:                          410.817   410.817   1.5% ||
     Hartree integrate/restrict:           390.745   390.745   1.4% ||
     New Kinetic Energy:                  1514.656  1514.656   5.4% |-|
     Poisson:                             2046.530   100.605   0.4% |
      Communicate from 1D:                 355.881   355.881   1.3% ||
      Communicate from 2D:                 341.280   341.280   1.2% |
      Communicate to 1D:                   318.825   318.825   1.1% |
      Communicate to 2D:                   427.552   427.552   1.5% ||
      FFT 1D:                              201.658   201.658   0.7% |
      FFT 2D:                              300.728   300.728   1.1% |
     XC 3D grid:                          8116.255  8116.255  28.7% |----------|
     vbar:                                  38.611    38.611   0.1% |
  Orthonormalize:                          145.831     0.341   0.0% |
   calc_s_matrix:                           24.616    24.616   0.1% |
   inverse-cholesky:                        40.176    40.176   0.1% |
   projections:                              0.223     0.223   0.0% |
   rotate_psi_s:                            80.476    80.476   0.3% |
 Inner loop:                                39.479     1.394   0.0% |
  Energy and gradients:                     10.287     0.325   0.0% |
   Unitary gradients:                        1.263     1.263   0.0% |
   e/g grid calculations:                    8.700     0.237   0.0% |
    Apply hamiltonian:                       8.463     8.463   0.0% |
  Unitary matrix:                            0.003     0.003   0.0% |
  Update Kohn-Sham energy:                  27.794     0.000   0.0% |
   Density:                                  2.432     0.000   0.0% |
    Atomic density matrices:                 0.578     0.578   0.0% |
    Mix:                                     1.597     1.597   0.0% |
    Multipole moments:                       0.070     0.070   0.0% |
    Pseudo density:                          0.187     0.187   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             25.362     0.015   0.0% |
    Atomic:                                  0.002     0.002   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.002     0.002   0.0% |
    Communicate:                             0.919     0.919   0.0% |
    Hartree integrate/restrict:              0.706     0.706   0.0% |
    New Kinetic Energy:                      3.479     3.479   0.0% |
    Poisson:                                 4.099     0.212   0.0% |
     Communicate from 1D:                    0.816     0.816   0.0% |
     Communicate from 2D:                    0.667     0.667   0.0% |
     Communicate to 1D:                      0.490     0.490   0.0% |
     Communicate to 2D:                      0.892     0.892   0.0% |
     FFT 1D:                                 0.446     0.446   0.0% |
     FFT 2D:                                 0.576     0.576   0.0% |
    XC 3D grid:                             16.048    16.048   0.1% |
    vbar:                                    0.092     0.092   0.0% |
 Orthonormalize:                             0.315     0.000   0.0% |
  Orthonormalize:                            0.315     0.000   0.0% |
   calc_s_matrix:                            0.046     0.046   0.0% |
   inverse-cholesky:                         0.089     0.089   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.180     0.180   0.0% |
 Subspace diag:                            224.361     0.049   0.0% |
  calc_h_matrix:                           196.797    10.908   0.0% |
   Apply hamiltonian:                      185.890   185.890   0.7% |
  diagonalize:                              11.758    11.758   0.0% |
  rotate_psi:                               15.757    15.757   0.1% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      17.271    17.271   0.1% |
-------------------------------------------------------------------
Total:                                             28307.094 100.0%

Memory usage: 5.65 GiB
Date: Thu Aug 17 22:05:24 2023
