
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 09:31:59 2023
Arch:   x86_64
Pid:    97512
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

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

Initialize ...

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / 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: 333
 (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)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 186.93 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    PdPd      Au   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:34:37  -149.956331
iter:   2 09:35:26  -146.282681  -1.25  -1.20
iter:   3 09:36:14  -145.970583  -1.55  -1.24
iter:   4 09:36:57  -138.225715  -1.39  -1.24
iter:   5 09:37:39  -127.886110  -0.80  -1.30
iter:   6 09:38:24  -123.977505  -1.23  -1.56
iter:   7 09:39:11  -120.086248  -1.94  -1.76
iter:   8 09:39:57  -116.783472  -1.87  -1.81
iter:   9 09:40:43  -116.007775  -2.21  -1.98
iter:  10 09:41:30  -116.037767  -2.34  -2.07
iter:  11 09:42:17  -115.809191c -3.18  -2.19
iter:  12 09:43:02  -115.623170  -3.63  -2.17
iter:  13 09:43:47  -115.395863  -2.82  -2.24
iter:  14 09:44:35  -115.328128c -3.02  -2.48
iter:  15 09:45:21  -115.449867c -3.56  -2.65
iter:  16 09:46:06  -115.351775c -3.74  -2.59
iter:  17 09:46:52  -115.305574c -3.95  -2.62
iter:  18 09:47:39  -115.281672c -3.80  -2.83
iter:  19 09:48:26  -115.284089c -4.42  -3.19
iter:  20 09:49:19  -115.284556c -5.17  -3.24
iter:  21 09:50:05  -115.283361c -5.14  -3.31
iter:  22 09:50:52  -115.282510c -5.75  -3.53
iter:  23 09:51:32  -115.281177c -6.00  -3.62
iter:  24 09:52:11  -115.282585c -6.34  -3.69
iter:  25 09:52:50  -115.280945c -5.82  -3.66
iter:  26 09:53:28  -115.281246c -6.48  -3.79
iter:  27 09:54:08  -115.280883c -6.48  -3.92
iter:  28 09:54:47  -115.281380c -6.68  -3.95
iter:  29 09:55:27  -115.281625c -6.78  -4.08c
iter:  30 09:56:06  -115.281014c -6.93  -4.11c
iter:  31 09:56:49  -115.281697c -6.77  -4.06c
iter:  32 09:57:34  -115.281439c -6.97  -4.21c
iter:  33 09:58:18  -115.281359c -7.70c -4.50c

Converged after 33 iterations.

Dipole moment: (-3.897900, 0.163938, 0.082693) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -188.258703
Potential:      +17.793232
External:        +0.000000
XC:             +59.213795
Entropy (-ST):   -2.244937
Local:           -2.907215
--------------------------
Free energy:   -116.403828
Extrapolated:  -115.281359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51288    1.44015
  0   299     -0.47006    1.25272
  0   300     -0.45711    1.19122
  0   301     -0.41134    0.96474

  1   298     -0.45975    1.20389
  1   299     -0.43786    1.09704
  1   300     -0.40776    0.94689
  1   301     -0.38586    0.83874


Fermi level: -0.41839

No gap

Forces in eV/Ang:
  0 Au    0.12173    0.30584   -0.53994
  1 Pd   -0.01424   -0.00865    0.14437
  2 Pd    0.16644    0.16269    0.22849
  3 Pd    0.29394    0.41548    0.08398
  4 Pd   -0.13615    0.27283    0.20437
  5 Pd   -0.14393   -0.14440    0.03933
  6 Pd    0.01035    0.00095    0.07999
  7 Pd    0.00067    0.12053    0.21864
  8 Pd   -0.00519    0.00284   -0.26603
  9 Pd   -0.00349   -0.00199   -0.22671
 10 Pd    0.07977   -0.20113   -0.04149
 11 Au    0.18869    0.00380   -0.54574
 12 Au   -0.16609   -0.21705    0.28035
 13 Pd   -0.13606   -0.41540   -0.04904
 14 Pd   -0.13712   -0.26672    0.19875
 15 Au   -0.00665    0.18240    0.20638
 16 Pd   -0.11409   -0.00048    0.24301
 17 Pd   -0.11077   -0.11657    0.35992
 18 Pd   -0.00639   -0.00129   -0.23508
 19 Pd   -0.00020    0.00029   -0.21297
 20 Pd   -0.09008    0.07309    0.08106
 21 Au    0.00141   -0.00224   -0.34049
 22 Pd   -0.15852   -0.26391    0.09344
 23 Pd   -0.27565    0.13651    0.34366
 24 Pd    0.13734    0.13557    0.06878
 25 Pd    0.13730   -0.13916    0.05492
 26 Pd   -0.00640   -0.11470    0.19386
 27 Pd    0.00019    0.00189    0.07484
 28 Pd    0.00798   -0.00564   -0.22998
 29 Pd    0.00328   -0.00210   -0.25388
 30 Au   -0.12355   -0.11505   -0.40566
 31 Au   -0.17931    0.00641   -0.52335
 32 Pd    0.11914    0.25839    0.07171
 33 Pd    0.12761   -0.13917    0.21010
 34 Au    0.18577   -0.17753    0.03696
 35 Pd    0.01647    0.13685    0.21043
 36 Pd    0.10078    0.11312    0.35127
 37 Pd    0.12130   -0.00505    0.21639
 38 Pd    0.00429    0.00644   -0.21573
 39 Pd    0.00053    0.00242   -0.23278

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                Pd |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      Pd        |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    Pd Pd     Au   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     3.000382    0.030584    9.946006    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992232    2.004583   10.014437    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004853    2.021716   12.028297    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.023051    0.041548   12.013845    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974595    0.027283   14.031332    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979263    1.991008   14.014827    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989244    2.005543   16.024341    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993723    0.012053   16.038207    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987690    0.000284   17.995187    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993307    2.005248   17.999118    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996186    3.990781    9.995851    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.012525    6.016723    9.945426    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.971601    5.994637   12.033482    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980051    3.969354   12.000543    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974497    3.984222   14.030770    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.992991    6.034582   14.031532    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976801    6.016294   16.040643    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982579    3.999238   16.052334    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987570    4.010766   17.998282    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993637    6.016371   18.000493    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.990095    0.007309   10.008106    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982903    2.005224    9.965951    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.983252    1.979057   12.014791    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.955197    0.013651   12.039813    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.012838    0.013557   14.017772    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.996492    1.991532   14.016387    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998464    1.993977   16.035728    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982781    0.000189   16.023826    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999902   -0.000564   17.998791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983090    2.005237   17.996402    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.986749    3.999390    9.959434    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.964831    6.016983    9.947665    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011018    6.042181   12.012619    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.995523    3.996978   12.026458    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.017681    3.993142   14.014591    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984409    6.030028   14.031938    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.009182    6.027654   16.051469    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.994891    4.010390   16.037981    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999533    4.011539   18.000217    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982814    6.016584   17.998511    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:59:20  -147.131285  -1.20
iter:   2 10:00:00  -259.121971  -0.34  -1.45
iter:   3 10:00:44  -128.265546  -1.18  -1.13
iter:   4 10:01:30  -116.849140  -1.77  -1.78
iter:   5 10:02:16  -115.823782  -2.40  -2.17
iter:   6 10:03:01  -115.761451  -3.02  -2.33
iter:   7 10:03:45  -115.709879c -3.31  -2.40
iter:   8 10:04:32  -115.540362c -3.60  -2.44
iter:   9 10:05:19  -115.503463c -3.46  -2.69
iter:  10 10:06:04  -115.498690c -4.11  -2.93
iter:  11 10:06:49  -115.495876c -4.63  -3.02
iter:  12 10:07:37  -115.493278c -4.47  -3.09
iter:  13 10:08:22  -115.506101c -4.83  -3.26
iter:  14 10:09:07  -115.493512c -4.97  -3.19
iter:  15 10:09:54  -115.490876c -5.12  -3.25
iter:  16 10:10:41  -115.490452c -5.28  -3.56
iter:  17 10:11:27  -115.490499c -5.58  -3.75
iter:  18 10:12:11  -115.491166c -5.92  -3.86
iter:  19 10:12:59  -115.490677c -6.39  -4.01c
iter:  20 10:13:46  -115.492057c -6.27  -4.01c
iter:  21 10:14:29  -115.491496c -6.45  -3.94
iter:  22 10:15:15  -115.491326c -6.70  -4.16c
iter:  23 10:16:02  -115.491211c -6.90  -4.27c
iter:  24 10:16:47  -115.490996c -6.84  -4.40c
iter:  25 10:17:31  -115.491360c -7.23  -4.54c
iter:  26 10:18:17  -115.491097c -7.59c -4.50c

Converged after 26 iterations.

Dipole moment: (-3.810168, -6.517527, 0.091960) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -194.571712
Potential:      +23.230463
External:        +0.000000
XC:             +59.902176
Entropy (-ST):   -2.249581
Local:           -2.927235
--------------------------
Free energy:   -116.615888
Extrapolated:  -115.491097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51514    1.43406
  0   299     -0.46625    1.21693
  0   300     -0.45627    1.16891
  0   301     -0.41456    0.96202

  1   298     -0.45963    1.18515
  1   299     -0.43798    1.07893
  1   300     -0.40641    0.92137
  1   301     -0.39594    0.86964


Fermi level: -0.42216

No gap

Forces in eV/Ang:
  0 Au    0.02934   -0.00564   -0.07375
  1 Pd    0.00258   -0.00774   -0.02784
  2 Pd   -0.08509   -0.09637   -0.01649
  3 Pd   -0.12283   -0.10122   -0.01819
  4 Pd    0.00376    0.00705    0.07379
  5 Pd    0.01817    0.00238    0.21334
  6 Pd   -0.00664   -0.01197    0.05721
  7 Pd   -0.00056    0.02187    0.02594
  8 Pd   -0.01903    0.02366   -0.08626
  9 Pd   -0.01217   -0.01713   -0.01544
 10 Pd    0.01625   -0.03254   -0.01578
 11 Au   -0.03694    0.04258   -0.10293
 12 Au    0.04953    0.14426   -0.14911
 13 Pd    0.07498    0.07538    0.03559
 14 Pd    0.02367   -0.02210    0.23198
 15 Au    0.02628   -0.02844    0.09644
 16 Pd    0.00810    0.00981   -0.00391
 17 Pd    0.03363    0.00046   -0.03012
 18 Pd   -0.01951   -0.02271   -0.02055
 19 Pd   -0.01098    0.01566   -0.06305
 20 Pd   -0.01127    0.06015   -0.02209
 21 Au   -0.01688   -0.00357   -0.10358
 22 Pd    0.08755    0.08677   -0.02038
 23 Pd    0.11834    0.02765   -0.08636
 24 Pd   -0.00030    0.03354    0.23329
 25 Pd   -0.00056   -0.01476    0.13222
 26 Pd    0.00714    0.00541   -0.00532
 27 Pd   -0.00140    0.03018    0.02837
 28 Pd    0.02099    0.01683   -0.02244
 29 Pd    0.01237   -0.01713   -0.08333
 30 Au   -0.01055   -0.07498   -0.09926
 31 Au    0.01858    0.04000   -0.16638
 32 Pd   -0.02446   -0.08513   -0.01387
 33 Pd   -0.09355   -0.06757   -0.08562
 34 Au   -0.04983    0.00327    0.09957
 35 Pd   -0.02205    0.01047    0.19868
 36 Pd   -0.01245   -0.02323    0.00257
 37 Pd   -0.01557   -0.02690    0.01834
 38 Pd    0.01969   -0.01552   -0.07052
 39 Pd    0.00990    0.01632   -0.02268

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      Pd Pd     |  
 |    |Au Pd     Au Pd    |  
 | Pd |    Pd Pd     Au   |  
 |   Au        Pd         |  
 |    |                   |  
 |    |  Au       Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     3.005023    0.034062    9.931236    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992309    2.003670   10.013483    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998291    2.013941   12.029630    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.014290    0.036630   12.013085    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973174    0.031632   14.041652    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979225    1.989336   14.037342    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988697    2.004321   16.031301    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993674    0.015908   16.043783    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985660    0.002762   17.982763    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992006    2.003455   17.994516    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998920    3.984757    9.993674    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.011222    6.021163    9.927571    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.974501    6.006626   12.021833    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985974    3.971610   12.003561    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975118    3.978403   14.057323    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.995612    6.034072   14.044214    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976121    6.017298   16.043466    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.984575    3.997738   16.054008    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.985475    4.008408   17.993042    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992502    6.017989   17.991165    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.987737    0.014480   10.006905    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.981182    2.004826    9.950753    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.990173    1.984498   12.013931    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.963737    0.018313   12.035473    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.014631    0.018815   14.042735    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.998257    1.988163   14.030747    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999115    1.993012   16.037754    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982639    0.003325   16.027744    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.002172    0.001096   17.993425    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.984409    2.003443   17.984441    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.984022    3.990133    9.943817    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.964366    6.021191    9.923565    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010078    6.036835   12.012141    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.987573    3.988164   12.020421    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.015010    3.991122   14.025346    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982354    6.032924   14.055213    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.009236    6.026761   16.056397    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.994896    4.007549   16.042744    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.001620    4.010025   17.990083    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983842    6.018298   17.993083    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:19:28  -122.106166  -2.00
iter:   2 10:20:10  -157.072641  -1.21  -1.82
iter:   3 10:20:54  -119.309577  -1.90  -1.45
iter:   4 10:21:40  -115.723295  -2.37  -2.01
iter:   5 10:22:28  -115.582575  -3.18  -2.54
iter:   6 10:23:13  -115.574345c -3.83  -2.75
iter:   7 10:23:50  -115.549171c -3.97  -2.81
iter:   8 10:24:32  -115.557215c -4.06  -3.00
iter:   9 10:25:14  -115.533056c -4.57  -2.91
iter:  10 10:25:57  -115.530156c -5.20  -3.21
iter:  11 10:26:39  -115.525845c -4.88  -3.33
iter:  12 10:27:25  -115.530501c -5.37  -3.49
iter:  13 10:28:08  -115.526929c -5.61  -3.52
iter:  14 10:28:53  -115.525809c -5.90  -3.76
iter:  15 10:29:37  -115.526624c -5.77  -3.68
iter:  16 10:30:22  -115.526121c -6.16  -3.98
iter:  17 10:31:08  -115.526648c -6.23  -4.08c
iter:  18 10:31:52  -115.525607c -6.56  -4.05c
iter:  19 10:32:37  -115.526230c -6.64  -4.23c
iter:  20 10:33:20  -115.526088c -7.23  -4.46c
iter:  21 10:34:07  -115.525997c -7.45c -4.65c

Converged after 21 iterations.

Dipole moment: (-3.770135, -7.938735, 0.098152) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -195.901094
Potential:      +24.301414
External:        +0.000000
XC:             +60.114597
Entropy (-ST):   -2.246060
Local:           -2.917884
--------------------------
Free energy:   -116.649027
Extrapolated:  -115.525997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51403    1.42242
  0   299     -0.46656    1.21011
  0   300     -0.45803    1.16903
  0   301     -0.41774    0.96920

  1   298     -0.45999    1.17852
  1   299     -0.43754    1.06813
  1   300     -0.40744    0.91789
  1   301     -0.39842    0.87329


Fermi level: -0.42390

No gap

Forces in eV/Ang:
  0 Au   -0.00172   -0.00244   -0.06704
  1 Pd   -0.00181   -0.00085    0.00677
  2 Pd   -0.02390   -0.00767    0.01109
  3 Pd   -0.02053   -0.04985    0.03858
  4 Pd    0.02161   -0.05123    0.01788
  5 Pd    0.01818   -0.00057    0.02767
  6 Pd    0.00183   -0.00940    0.04797
  7 Pd   -0.00447   -0.01870    0.01424
  8 Pd   -0.01352    0.00852   -0.01672
  9 Pd   -0.00108   -0.00227    0.02509
 10 Pd    0.00687   -0.00027    0.03312
 11 Au    0.00107   -0.00057   -0.04873
 12 Au   -0.02609   -0.00943   -0.02011
 13 Pd   -0.00648    0.05906    0.04211
 14 Pd    0.00193    0.05723   -0.01619
 15 Au   -0.02312   -0.00473   -0.01209
 16 Pd    0.02071    0.00754   -0.00983
 17 Pd    0.02452    0.01328    0.00337
 18 Pd   -0.00447   -0.00867    0.01262
 19 Pd   -0.01059    0.00752   -0.02568
 20 Pd   -0.00382    0.01874    0.01689
 21 Au    0.00728   -0.01411   -0.08253
 22 Pd    0.01874    0.00499    0.03477
 23 Pd    0.02713   -0.03836   -0.04595
 24 Pd   -0.01314   -0.00399    0.01528
 25 Pd   -0.01813    0.02118    0.04113
 26 Pd    0.00420    0.02648    0.01934
 27 Pd    0.00505    0.00410    0.03503
 28 Pd    0.01440    0.01148    0.01798
 29 Pd    0.00093   -0.01139   -0.00793
 30 Au   -0.01251    0.00396   -0.06434
 31 Au   -0.00087    0.00980   -0.05992
 32 Pd    0.01961   -0.02468   -0.02031
 33 Pd    0.00683    0.04848   -0.02617
 34 Au   -0.00105    0.01062    0.02446
 35 Pd    0.02261   -0.02074   -0.01086
 36 Pd   -0.01568   -0.02007    0.00262
 37 Pd   -0.02833   -0.00658    0.00530
 38 Pd    0.00959   -0.01562   -0.02215
 39 Pd    0.00868    0.01204    0.00959

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    Pd Pd     Au   |  
 |    |        Pd         |  
 |   Au                   |  
 |    |  Au       Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     3.005775    0.034979    9.920003    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992076    2.003418   10.014464    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.994911    2.012277   12.031643    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.011275    0.031016   12.017684    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975189    0.026886   14.045716    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981023    1.988698   14.043958    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988855    2.003044   16.038117    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993145    0.014553   16.046761    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983768    0.004127   17.978388    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991681    2.002923   17.996268    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000306    3.983389    9.997142    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.011585    6.021752    9.918018    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.971491    6.006779   12.018413    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985770    3.977914   12.008822    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975123    3.983652   14.059753    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993271    6.033857   14.045117    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.978189    6.018327   16.043277    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.987488    3.998810   16.055463    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.984631    4.007044   17.993222    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991096    6.019108   17.986313    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986741    0.017888   10.008892    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.981786    2.003111    9.938095    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.993018    1.985278   12.018091    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.967535    0.014810   12.030237    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.013665    0.019423   14.048324    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.996702    1.989837   14.037784    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999687    1.995712   16.040755    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983210    0.004267   16.032590    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.004207    0.002671   17.994226    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.984718    2.001842   17.981191    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.981878    3.988985    9.933081    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.963790    6.022968    9.911841    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.012509    6.033751   12.009855    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.987503    3.992241   12.016951    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.014919    3.991668   14.029864    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984740    6.031228   14.057815    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.007636    6.024537   16.058221    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.991854    4.006353   16.044552    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.003058    4.007989   17.985520    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.985010    6.019964   17.992886    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:35:14  -117.065692  -2.82
iter:   2 10:35:58  -132.741334  -1.75  -2.12
iter:   3 10:36:42  -116.591699  -2.34  -1.65
iter:   4 10:37:27  -115.575061  -2.93  -2.25
iter:   5 10:38:13  -115.544389  -3.72  -2.92
iter:   6 10:38:57  -115.541941c -4.58  -3.17
iter:   7 10:39:43  -115.535571c -4.74  -3.25
iter:   8 10:40:28  -115.536065c -5.02  -3.52
iter:   9 10:41:12  -115.533879c -5.55  -3.54
iter:  10 10:41:57  -115.533513c -5.89  -3.79
iter:  11 10:42:43  -115.532741c -5.91  -3.93
iter:  12 10:43:27  -115.533394c -6.29  -3.87
iter:  13 10:44:11  -115.532580c -6.23  -4.14c
iter:  14 10:44:56  -115.533000c -6.65  -4.12c
iter:  15 10:45:42  -115.533001c -7.17  -4.44c
iter:  16 10:46:27  -115.533211c -7.19  -4.47c
iter:  17 10:47:13  -115.533150c -7.22  -4.58c
iter:  18 10:47:59  -115.533067c -7.67c -4.87c

Converged after 18 iterations.

Dipole moment: (-3.703169, -7.639781, 0.100373) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -197.311224
Potential:      +25.511195
External:        +0.000000
XC:             +60.302701
Entropy (-ST):   -2.244280
Local:           -2.913599
--------------------------
Free energy:   -116.655206
Extrapolated:  -115.533067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51504    1.42048
  0   299     -0.46784    1.20912
  0   300     -0.45972    1.17000
  0   301     -0.41948    0.97044

  1   298     -0.46063    1.17438
  1   299     -0.43869    1.06639
  1   300     -0.40808    0.91365
  1   301     -0.40031    0.87525


Fermi level: -0.42539

No gap

Forces in eV/Ang:
  0 Au    0.01016   -0.00314   -0.03907
  1 Pd    0.00032    0.00079    0.03768
  2 Pd   -0.01016   -0.00693    0.01519
  3 Pd   -0.00723   -0.01155    0.00266
  4 Pd   -0.01143    0.00007    0.00748
  5 Pd   -0.01142    0.00553   -0.00207
  6 Pd    0.01225    0.01712   -0.01084
  7 Pd    0.01503   -0.00180    0.00932
  8 Pd   -0.00253   -0.00470    0.02072
  9 Pd    0.00468   -0.00038    0.02769
 10 Pd    0.00730   -0.00471    0.01899
 11 Au    0.00125    0.00251   -0.01886
 12 Au   -0.00944    0.00605   -0.03380
 13 Pd    0.00987    0.01083    0.00670
 14 Pd   -0.00461   -0.00073   -0.00568
 15 Au    0.01135   -0.00383   -0.01412
 16 Pd   -0.00607   -0.01494    0.00792
 17 Pd   -0.01104   -0.00215    0.00430
 18 Pd   -0.00242    0.00421    0.01175
 19 Pd   -0.00663    0.00281    0.00639
 20 Pd   -0.01270    0.01262    0.02142
 21 Au   -0.00177    0.00373   -0.03617
 22 Pd    0.01073    0.00796    0.00645
 23 Pd    0.00667   -0.00192   -0.01268
 24 Pd    0.01320   -0.02087   -0.00944
 25 Pd    0.01383   -0.00347   -0.00024
 26 Pd   -0.01107   -0.00767    0.01452
 27 Pd   -0.01082   -0.01569   -0.00581
 28 Pd    0.00284    0.00290    0.02028
 29 Pd   -0.00271   -0.00040    0.02568
 30 Au   -0.00664   -0.00567   -0.02450
 31 Au   -0.00629    0.00123   -0.04165
 32 Pd    0.00809   -0.00991   -0.01750
 33 Pd   -0.01548    0.00105   -0.02640
 34 Au    0.00520    0.01794   -0.01405
 35 Pd   -0.00524    0.00351   -0.00704
 36 Pd    0.00483    0.01002   -0.00445
 37 Pd    0.01371    0.01388    0.00574
 38 Pd    0.00505   -0.00461    0.01672
 39 Pd    0.00656    0.00023    0.01129

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    10.894    10.894   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     58.503    58.503   1.3% ||
Hamiltonian:                                12.321     0.060   0.0% |
 Atomic:                                     5.051     4.401   0.1% |
  XC Correction:                             0.650     0.650   0.0% |
 Calculate atomic Hamiltonians:              4.778     4.778   0.1% |
 Communicate:                                0.046     0.046   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.041     0.041   0.0% |
 XC 3D grid:                                 2.345     2.345   0.1% |
LCAO initialization:                        72.225     0.250   0.0% |
 LCAO eigensolver:                           4.088     0.002   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.583     0.583   0.0% |
  Orbital Layouts:                           0.264     0.264   0.0% |
  Potential matrix:                          3.142     3.142   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              66.733    66.733   1.5% ||
 Set positions (LCAO WFS):                   1.153     0.467   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.524     0.524   0.0% |
  ST tci:                                    0.125     0.125   0.0% |
  mktci:                                     0.036     0.036   0.0% |
PWDescriptor:                                0.744     0.744   0.0% |
Redistribute:                                0.019     0.019   0.0% |
SCF-cycle:                                4393.859   144.216   3.2% ||
 Davidson:                                3692.239   696.574  15.2% |-----|
  Apply H:                                 379.894   371.232   8.1% |--|
   HMM T:                                    8.661     8.661   0.2% |
  Subspace diag:                           632.465     0.034   0.0% |
   calc_h_matrix:                          472.404   100.233   2.2% ||
    Apply H:                               372.171   363.703   8.0% |--|
     HMM T:                                  8.467     8.467   0.2% |
   diagonalize:                             11.387    11.387   0.2% |
   rotate_psi:                             148.640   148.640   3.2% ||
  calc. matrices:                         1333.721   595.557  13.0% |----|
   Apply H:                                738.164   721.178  15.8% |-----|
    HMM T:                                  16.986    16.986   0.4% |
  diagonalize:                             323.527   323.527   7.1% |--|
  rotate_psi:                              326.059   326.059   7.1% |--|
 Density:                                  343.835     0.006   0.0% |
  Atomic density matrices:                   1.306     1.306   0.0% |
  Mix:                                     139.567   139.567   3.1% ||
  Multipole moments:                         0.086     0.086   0.0% |
  Pseudo density:                          202.871   202.866   4.4% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              202.057     1.274   0.0% |
  Atomic:                                   37.745    21.324   0.5% |
   XC Correction:                           16.422    16.422   0.4% |
  Calculate atomic Hamiltonians:           109.753   109.753   2.4% ||
  Communicate:                               0.021     0.021   0.0% |
  Poisson:                                   0.850     0.850   0.0% |
  XC 3D grid:                               52.413    52.413   1.1% |
 Orthonormalize:                            11.513     0.002   0.0% |
  calc_s_matrix:                             1.829     1.829   0.0% |
  inverse-cholesky:                          0.193     0.193   0.0% |
  projections:                               6.479     6.479   0.1% |
  rotate_psi_s:                              3.010     3.010   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      26.296    26.296   0.6% |
-------------------------------------------------------------------
Total:                                              4574.862 100.0%

Memory usage: 1015.79 MiB
Date: Mon Mar 27 10:48:14 2023
