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

User:   lacmarco@node422.cluster
Date:   Mon Mar 27 09:26:04 2023
Arch:   x86_64
Pid:    1094
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 ...

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

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

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: 183.83 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   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Au  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    AuPd      Au   |  
 |   Pd        Au         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Au     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 Pd     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 Pd     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 Pd     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 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Au     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 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     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 09:28:38  -150.913362
iter:   2 09:29:35  -143.990631  -1.22  -1.19
iter:   3 09:30:31  -148.835727  -1.50  -1.25
iter:   4 09:31:27  -136.772366  -1.47  -1.23
iter:   5 09:32:26  -127.398805  -0.79  -1.30
iter:   6 09:33:21  -122.901238  -1.32  -1.56
iter:   7 09:34:19  -118.985038  -2.00  -1.75
iter:   8 09:35:16  -116.728315  -1.88  -1.83
iter:   9 09:36:13  -117.689232  -2.26  -1.98
iter:  10 09:37:08  -116.219217  -2.54  -2.00
iter:  11 09:38:05  -116.081293  -3.15  -2.16
iter:  12 09:39:02  -115.890840  -2.50  -2.19
iter:  13 09:39:58  -115.780437  -3.04  -2.25
iter:  14 09:40:55  -115.691120c -3.15  -2.43
iter:  15 09:41:52  -115.695623c -3.98  -2.58
iter:  16 09:42:49  -115.799546c -3.62  -2.68
iter:  17 09:43:46  -115.654272c -3.99  -2.60
iter:  18 09:44:42  -115.648084c -4.15  -3.04
iter:  19 09:45:40  -115.648435c -4.94  -3.25
iter:  20 09:46:35  -115.647515c -5.27  -3.26
iter:  21 09:47:33  -115.648459c -5.30  -3.36
iter:  22 09:48:30  -115.646917c -5.53  -3.39
iter:  23 09:49:27  -115.646856c -5.89  -3.39
iter:  24 09:50:19  -115.646538c -5.42  -3.48
iter:  25 09:51:15  -115.646469c -5.72  -3.54
iter:  26 09:52:13  -115.646416c -5.81  -3.61
iter:  27 09:53:09  -115.645983c -6.06  -3.76
iter:  28 09:54:06  -115.646467c -6.48  -3.94
iter:  29 09:55:03  -115.645805c -6.29  -3.87
iter:  30 09:55:59  -115.645803c -6.37  -4.01c
iter:  31 09:56:55  -115.645820c -6.93  -4.28c
iter:  32 09:57:50  -115.645812c -7.15  -4.36c
iter:  33 09:58:48  -115.645842c -7.19  -4.45c
iter:  34 09:59:43  -115.645721c -7.35  -4.59c
iter:  35 10:00:41  -115.645803c -7.68c -4.53c

Converged after 35 iterations.

Dipole moment: (-3.300497, 0.055847, 0.032020) |e|*Ang

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

Kinetic:       -191.570441
Potential:      +19.803579
External:        +0.000000
XC:             +60.138185
Entropy (-ST):   -2.253935
Local:           -2.890158
--------------------------
Free energy:   -116.772770
Extrapolated:  -115.645803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51878    1.41491
  0   299     -0.49380    1.30646
  0   300     -0.45861    1.13978
  0   301     -0.42532    0.97425

  1   298     -0.45341    1.11418
  1   299     -0.43426    1.01896
  1   300     -0.40901    0.89311
  1   301     -0.37251    0.71806


Fermi level: -0.43047

No gap

Forces in eV/Ang:
  0 Pd   -0.18379   -0.00164    0.15833
  1 Au    0.01171   -0.23694   -0.36318
  2 Pd   -0.03429   -0.28191    0.19928
  3 Pd   -0.11944    0.12322    0.21950
  4 Pd    0.00712   -0.00106   -0.00143
  5 Pd    0.00646    0.01123    0.04287
  6 Pd    0.14914    0.00066   -0.08743
  7 Pd   -0.15735   -0.00962   -0.09943
  8 Pd    0.09512   -0.09375   -0.18645
  9 Pd   -0.08540    0.10458   -0.18744
 10 Au   -0.06753    0.00742   -0.52242
 11 Au   -0.17777    0.23299   -0.52808
 12 Pd   -0.02479    0.28578    0.19608
 13 Pd   -0.13219   -0.12158    0.43169
 14 Pd    0.12743   -0.00132    0.21756
 15 Pd   -0.12275   -0.00536    0.22896
 16 Pd   -0.00079    0.00200    0.06501
 17 Pd   -0.00443    0.00826    0.06192
 18 Pd    0.09102    0.08359   -0.19286
 19 Pd   -0.08431   -0.09329   -0.19195
 20 Pd    0.16361    0.12922    0.03123
 21 Pd   -0.00890   -0.28848    0.01991
 22 Pd    0.03324   -0.28017    0.19719
 23 Pd    0.13222    0.12298   -0.02903
 24 Pd   -0.00282    0.13177    0.12786
 25 Pd   -0.00864   -0.12351    0.14426
 26 Pd   -0.14300    0.14343   -0.18026
 27 Pd    0.15390   -0.15243   -0.19086
 28 Au   -0.12751   -0.12169    0.33286
 29 Au    0.12076    0.12657    0.33268
 30 Au    0.06677   -0.18541   -0.70481
 31 Pd    0.11500    0.26539   -0.11141
 32 Au    0.04410    0.39307    0.24610
 33 Au    0.18008   -0.16657    0.26243
 34 Pd   -0.11635   -0.12113    0.31654
 35 Pd    0.11402    0.11379    0.27520
 36 Pd    0.00059   -0.15439   -0.03655
 37 Pd    0.01014    0.16292   -0.04926
 38 Pd   -0.10161    0.08159   -0.19684
 39 Pd    0.09192   -0.09000   -0.19868

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.969831   -0.000164   10.015833    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.994828    1.981753    9.963682    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.984781    1.977257   12.025376    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981712    0.012322   12.027398    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988921   -0.000106   14.010752    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994302    2.006570   14.015181    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.003123    2.005514   16.007599    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977922   -0.000962   16.006399    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.997721   -0.009375   18.003144    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985116    2.015905   18.003046    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.981456    4.011636    9.947758    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.975879    6.039641    9.947192    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.985730    6.044920   12.025055    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980437    3.998737   12.048617    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000953    4.010763   14.032651    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981381    6.015806   14.033791    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988130    6.016542   16.022843    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993213    4.011721   16.022534    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.997311    4.019253   18.002503    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985226    6.007013   18.002595    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.015464    0.012922   10.003123    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.981872    1.976599   10.001991    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.002428    1.977431   12.025166    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.995984    0.012298   12.002545    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998822    0.013177   14.023680    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.981898    1.993096   14.025320    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.984803    2.019790   15.998316    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.998152   -0.015243   15.997257    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.986353   -0.012169   18.055076    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.994838    2.018104   18.055057    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.005780    3.992354    9.929519    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.994262    6.042881    9.988859    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.003514    6.055649   12.030058    ( 0.0000,  0.0000,  0.0000)
  33 Au     1.000769    3.994238   12.031691    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.987469    3.998782   14.042549    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.994164    6.027721   14.038414    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999163    6.000903   16.012687    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983776    4.027186   16.011416    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.988942    4.019053   18.002106    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.991953    6.007342   18.001922    ( 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 10:02:06  -131.269172  -1.31
iter:   2 10:03:04  -179.981268  -0.94  -1.64
iter:   3 10:04:02  -120.934987  -1.62  -1.33
iter:   4 10:05:01  -116.619200  -1.97  -1.92
iter:   5 10:05:59  -116.313889  -2.89  -2.24
iter:   6 10:06:57  -116.062516  -3.09  -2.30
iter:   7 10:07:56  -115.923889  -3.60  -2.46
iter:   8 10:08:55  -115.881133c -3.44  -2.65
iter:   9 10:09:52  -115.868870c -3.93  -2.87
iter:  10 10:10:51  -115.865558c -4.43  -3.03
iter:  11 10:11:49  -115.862806c -4.71  -3.12
iter:  12 10:12:47  -115.863043c -4.69  -3.24
iter:  13 10:13:47  -115.863750c -4.96  -3.37
iter:  14 10:14:46  -115.864853c -5.28  -3.46
iter:  15 10:15:43  -115.862130c -5.32  -3.27
iter:  16 10:16:42  -115.861408c -5.23  -3.64
iter:  17 10:17:40  -115.861504c -5.58  -3.76
iter:  18 10:18:40  -115.861387c -6.14  -3.81
iter:  19 10:19:38  -115.861222c -6.13  -3.88
iter:  20 10:20:37  -115.862002c -6.42  -4.02c
iter:  21 10:21:34  -115.860915c -6.14  -3.82
iter:  22 10:22:33  -115.861030c -6.81  -4.03c
iter:  23 10:23:32  -115.861039c -6.84  -4.19c
iter:  24 10:24:31  -115.861086c -7.01  -4.36c
iter:  25 10:25:31  -115.861102c -7.17  -4.54c
iter:  26 10:26:29  -115.861027c -7.30  -4.64c
iter:  27 10:27:30  -115.861146c -7.58c -4.58c

Converged after 27 iterations.

Dipole moment: (-2.547432, -0.547260, 0.039688) |e|*Ang

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

Kinetic:       -202.261294
Potential:      +29.063031
External:        +0.000000
XC:             +61.386956
Entropy (-ST):   -2.250022
Local:           -2.924827
--------------------------
Free energy:   -116.986157
Extrapolated:  -115.861146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52992    1.42424
  0   299     -0.50629    1.32275
  0   300     -0.45771    1.09155
  0   301     -0.43082    0.95736

  1   298     -0.45873    1.09658
  1   299     -0.43088    0.95766
  1   300     -0.41594    0.88349
  1   301     -0.38144    0.71828


Fermi level: -0.43935

No gap

Forces in eV/Ang:
  0 Pd   -0.07619    0.01874    0.04086
  1 Au   -0.02465   -0.05381   -0.12107
  2 Pd    0.05331    0.02802   -0.00548
  3 Pd   -0.02280    0.00033    0.03089
  4 Pd    0.01327    0.01159    0.07926
  5 Pd   -0.02671   -0.02512    0.05804
  6 Pd   -0.04162   -0.00028   -0.00224
  7 Pd    0.03327   -0.00932   -0.00539
  8 Pd    0.03213   -0.02402   -0.10831
  9 Pd   -0.02629    0.02988   -0.11282
 10 Au   -0.01131   -0.01951   -0.13627
 11 Au    0.00708    0.04286   -0.12200
 12 Pd    0.03063   -0.03506    0.00723
 13 Pd    0.01679    0.02594   -0.11209
 14 Pd    0.01283   -0.00263    0.12798
 15 Pd   -0.01638    0.01496    0.10833
 16 Pd    0.02940   -0.00321    0.00444
 17 Pd   -0.03897    0.01253    0.00879
 18 Pd    0.04136    0.03111   -0.10422
 19 Pd   -0.03902   -0.03528   -0.10243
 20 Pd    0.05177    0.02841    0.01639
 21 Pd    0.01221   -0.07921    0.03213
 22 Pd   -0.02816    0.04423    0.00018
 23 Pd    0.03057    0.01491    0.10431
 24 Pd   -0.01444    0.02931    0.18138
 25 Pd    0.02692   -0.03104    0.16013
 26 Pd    0.05037   -0.08208    0.12481
 27 Pd   -0.03897    0.07026    0.11254
 28 Au   -0.01934   -0.00658    0.05291
 29 Au    0.01559    0.00860    0.05294
 30 Au    0.02057    0.01243   -0.10821
 31 Pd    0.00519    0.03688    0.04490
 32 Au   -0.03468   -0.13139   -0.07149
 33 Au   -0.05322    0.04462   -0.03345
 34 Pd    0.00908    0.03044   -0.00038
 35 Pd    0.01834   -0.00568    0.04150
 36 Pd   -0.02767    0.07052    0.00803
 37 Pd    0.04239   -0.05868    0.00560
 38 Pd   -0.03719    0.01457   -0.11035
 39 Pd    0.03389   -0.01861   -0.10888

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.959345    0.001886   10.022131    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992240    1.973138    9.946216    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990277    1.977166   12.027021    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.977847    0.013750   12.033286    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990466    0.001162   14.019484    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991427    2.003924   14.022072    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.000213    2.005490   16.006365    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979817   -0.002099   16.004680    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002343   -0.013085   17.989084    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981249    2.020384   17.988477    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.979445    4.009567    9.926817    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.974652    6.047003    9.927762    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988831    6.044279   12.028068    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980797    4.000227   12.041120    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003809    4.010458   14.049233    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978187    6.017397   14.048334    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991366    6.016210   16.024067    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988862    4.013197   16.024203    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.002904    4.023632   17.988822    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.979967    6.002066   17.989121    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.023027    0.017517   10.005285    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983120    1.964598   10.005762    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999695    1.979148   12.027413    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.000851    0.015333   12.013730    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.997197    0.017901   14.045145    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.984771    1.988275   14.044624    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.988747    2.012351   16.010056    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.995589   -0.009210   16.007522    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.982778   -0.014269   18.064675    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.997922    2.020483   18.064658    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.008805    3.991631    9.909614    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.996133    6.049949    9.992556    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.000185    6.045587   12.024946    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.996929    3.997282   12.030963    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.987157    4.000774   14.046083    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.997475    6.028380   14.046104    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.996116    6.006942   16.013160    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.988569    4.022550   16.011477    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.983689    4.021583   17.987703    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.996732    6.004271   17.987660    ( 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 10:28:57  -119.891537  -2.17
iter:   2 10:29:57  -145.201169  -1.41  -1.92
iter:   3 10:30:56  -118.498579  -2.08  -1.51
iter:   4 10:31:57  -116.011909  -2.52  -2.10
iter:   5 10:32:55  -115.916233  -3.25  -2.69
iter:   6 10:33:55  -115.914607c -4.18  -2.95
iter:   7 10:34:55  -115.905340c -4.35  -2.98
iter:   8 10:35:55  -115.906258c -4.37  -3.15
iter:   9 10:36:55  -115.898048c -4.83  -3.14
iter:  10 10:37:54  -115.897646c -5.47  -3.45
iter:  11 10:38:55  -115.896350c -5.33  -3.52
iter:  12 10:39:54  -115.896665c -5.64  -3.60
iter:  13 10:40:55  -115.895933c -5.70  -3.75
iter:  14 10:41:54  -115.896076c -5.88  -3.75
iter:  15 10:42:54  -115.895881c -6.40  -4.02c
iter:  16 10:43:55  -115.896012c -6.34  -4.00
iter:  17 10:44:55  -115.896117c -6.29  -4.14c
iter:  18 10:45:55  -115.895738c -6.77  -4.16c
iter:  19 10:46:53  -115.895924c -6.86  -4.24c
iter:  20 10:47:53  -115.895803c -7.12  -4.40c
iter:  21 10:48:53  -115.895841c -7.61c -4.56c

Converged after 21 iterations.

Dipole moment: (-2.405417, -1.303841, 0.043363) |e|*Ang

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

Kinetic:       -202.406248
Potential:      +29.088177
External:        +0.000000
XC:             +61.475143
Entropy (-ST):   -2.245710
Local:           -2.930058
--------------------------
Free energy:   -117.018696
Extrapolated:  -115.895841

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53160    1.42256
  0   299     -0.51322    1.34427
  0   300     -0.45724    1.07883
  0   301     -0.43224    0.95405

  1   298     -0.45939    1.08949
  1   299     -0.43363    0.96100
  1   300     -0.41356    0.86150
  1   301     -0.38310    0.71631


Fermi level: -0.44144

No gap

Forces in eV/Ang:
  0 Pd   -0.01907   -0.00145    0.02683
  1 Au   -0.00825   -0.02062   -0.04976
  2 Pd    0.01645    0.09722   -0.00561
  3 Pd    0.04262   -0.03582   -0.00841
  4 Pd   -0.00677   -0.00559    0.04249
  5 Pd    0.01643    0.02801    0.02077
  6 Pd   -0.02548   -0.01969    0.03606
  7 Pd    0.02560    0.01853    0.03694
  8 Pd    0.02014    0.00104   -0.04476
  9 Pd   -0.01764    0.00139   -0.05002
 10 Au   -0.01277   -0.01247   -0.03638
 11 Au    0.00164    0.03322   -0.04131
 12 Pd    0.03891   -0.07368   -0.01293
 13 Pd   -0.00976    0.01276   -0.10816
 14 Pd   -0.00910   -0.00670   -0.03377
 15 Pd    0.02633   -0.00579   -0.02415
 16 Pd   -0.02187    0.02701   -0.03229
 17 Pd    0.03362   -0.02563   -0.05080
 18 Pd    0.00283   -0.00210   -0.02517
 19 Pd   -0.00288    0.00069   -0.02579
 20 Pd    0.01279   -0.00231    0.05295
 21 Pd    0.00778    0.00050    0.04670
 22 Pd   -0.02445    0.03928    0.00249
 23 Pd   -0.04498   -0.01699    0.12685
 24 Pd    0.00222   -0.03234   -0.00985
 25 Pd   -0.00032    0.03345    0.00488
 26 Pd    0.02418   -0.00882    0.08563
 27 Pd   -0.02150    0.01890    0.09977
 28 Au   -0.01676   -0.01050    0.05045
 29 Au    0.01531    0.01048    0.04920
 30 Au    0.00554   -0.00945   -0.04627
 31 Pd    0.00273    0.00161    0.05034
 32 Au   -0.05108   -0.01220   -0.01178
 33 Au    0.02262   -0.01853   -0.01961
 34 Pd    0.00041   -0.00471    0.00513
 35 Pd   -0.01766    0.00270   -0.00275
 36 Pd    0.01828    0.02854    0.01048
 37 Pd   -0.02133   -0.03337    0.01193
 38 Pd   -0.00564    0.00875   -0.06489
 39 Pd    0.00524   -0.00967   -0.05857

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.952013    0.002430   10.028872    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.990217    1.966022    9.931263    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.994379    1.989105   12.027811    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981700    0.009954   12.035341    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990138    0.000855   14.028496    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992658    2.006849   14.027646    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996371    2.002787   16.010437    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.983265   -0.000022   16.008638    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007250   -0.014751   17.976909    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.977007    2.022715   17.975390    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.976635    4.007136    9.911662    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.973575    6.055369    9.912457    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.995180    6.035315   12.028337    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978957    4.001938   12.025622    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004218    4.009421   14.051717    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980037    6.017160   14.051445    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989550    6.019800   16.020402    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991856    4.010264   16.018149    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.005775    4.025348   17.979441    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.977243    5.999902   17.979735    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.028331    0.019502   10.013484    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.984600    1.958891   10.013639    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.995502    1.983818   12.029522    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.997102    0.014705   12.035072    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.996893    0.015828   14.052264    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.985737    1.990503   14.053049    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.992819    2.009107   16.025225    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.992442   -0.005143   16.024039    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.978561   -0.017061   18.076700    ( 0.0000,  0.0000,  0.0000)
  29 Au     1.001727    2.023396   18.076511    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.010992    3.989182    9.892608    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.997744    6.054028   10.000274    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.992176    6.042117   12.022641    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.999487    3.995057   12.029267    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.986540    4.000276   14.049597    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996813    6.029536   14.049861    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.997509    6.012324   16.014594    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.987448    4.017060   16.012899    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.980506    4.024099   17.972593    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.999640    6.001390   17.973460    ( 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 10:50:20  -117.635360  -2.46
iter:   2 10:51:14  -133.371471  -1.71  -2.09
iter:   3 10:52:08  -117.133407  -2.32  -1.63
iter:   4 10:53:00  -115.967796  -2.85  -2.23
iter:   5 10:53:56  -115.925236  -3.59  -2.86
iter:   6 10:54:51  -115.923921c -4.55  -3.12
iter:   7 10:55:46  -115.917419c -4.67  -3.15
iter:   8 10:56:42  -115.917248c -4.71  -3.34
iter:   9 10:57:37  -115.914634c -5.23  -3.42
iter:  10 10:58:34  -115.915140c -5.70  -3.68
iter:  11 10:59:29  -115.914128c -5.63  -3.71
iter:  12 11:00:25  -115.914105c -5.94  -3.74
iter:  13 11:01:21  -115.913890c -6.16  -3.92
iter:  14 11:02:17  -115.914079c -6.13  -3.93
iter:  15 11:03:14  -115.913980c -6.78  -4.31c
iter:  16 11:04:09  -115.914048c -6.97  -4.31c
iter:  17 11:05:05  -115.914117c -7.00  -4.40c
iter:  18 11:06:01  -115.914002c -7.19  -4.48c
iter:  19 11:06:58  -115.914038c -7.58c -4.65c

Converged after 19 iterations.

Dipole moment: (-2.428833, -1.183117, 0.045050) |e|*Ang

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

Kinetic:       -202.840353
Potential:      +29.446684
External:        +0.000000
XC:             +61.509858
Entropy (-ST):   -2.241899
Local:           -2.909278
--------------------------
Free energy:   -117.034988
Extrapolated:  -115.914038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53471    1.42589
  0   299     -0.51891    1.35912
  0   300     -0.45805    1.07144
  0   301     -0.43437    0.95322

  1   298     -0.46061    1.08419
  1   299     -0.43717    0.96719
  1   300     -0.41470    0.85584
  1   301     -0.38428    0.71118


Fermi level: -0.44373

No gap

Forces in eV/Ang:
  0 Pd   -0.00777    0.00121    0.05338
  1 Au    0.00092   -0.01202   -0.00840
  2 Pd    0.02660   -0.00619    0.00447
  3 Pd   -0.01596    0.01808   -0.00491
  4 Pd    0.00843    0.01160   -0.01511
  5 Pd    0.01634    0.00545   -0.00978
  6 Pd   -0.01771    0.00524   -0.00039
  7 Pd    0.03089    0.00625   -0.00428
  8 Pd    0.00846    0.00118    0.02235
  9 Pd   -0.00545    0.00235    0.01452
 10 Au   -0.00079    0.00162   -0.01975
 11 Au    0.00054    0.00938   -0.01937
 12 Pd    0.01403   -0.01413   -0.00471
 13 Pd    0.01682   -0.00353   -0.06771
 14 Pd    0.00079    0.00319   -0.02745
 15 Pd    0.01205   -0.01262   -0.02583
 16 Pd    0.00001   -0.01237   -0.04939
 17 Pd    0.00059    0.00526   -0.04913
 18 Pd    0.00046    0.00027   -0.00482
 19 Pd    0.00359   -0.00375   -0.00268
 20 Pd    0.00959   -0.00247    0.03737
 21 Pd   -0.00372    0.00615    0.03906
 22 Pd   -0.02443    0.03522   -0.00107
 23 Pd    0.00067   -0.00758    0.06140
 24 Pd    0.00239    0.00597   -0.01578
 25 Pd   -0.01785    0.01570   -0.01542
 26 Pd    0.02424   -0.02075    0.00837
 27 Pd   -0.03062    0.01902    0.01741
 28 Au   -0.00650   -0.00499    0.04928
 29 Au    0.00484    0.00576    0.05160
 30 Au    0.00104   -0.00558   -0.00335
 31 Pd   -0.01055   -0.00767    0.04839
 32 Au   -0.00239   -0.04238   -0.00468
 33 Au   -0.02363    0.01327   -0.00883
 34 Pd    0.00791   -0.00512   -0.02123
 35 Pd   -0.01990   -0.01650   -0.01171
 36 Pd    0.00829    0.01520   -0.00708
 37 Pd   -0.00558   -0.01127   -0.01079
 38 Pd    0.00105    0.00880    0.00094
 39 Pd   -0.00256   -0.00937    0.00350

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.946869    0.003000   10.039787    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.989371    1.960449    9.922233    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000126    1.992104   12.029243    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980265    0.011475   12.036367    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991374    0.002505   14.030524    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995146    2.008448   14.029063    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.992433    2.002535   16.011599    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.988807    0.001494   16.009139    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.010868   -0.015725   17.973888    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.974150    2.024528   17.970877    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.975176    4.006282    9.900331    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.972824    6.060896    9.901263    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999753    6.030470   12.028411    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980464    4.002000   12.010386    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004985    4.009459   14.050768    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981888    6.015438   14.050774    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989205    6.019337   16.012314    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992598    4.010092   16.009260    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.007605    4.026594   17.973630    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.976084    5.997927   17.974248    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.032666    0.020562   10.022038    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.984724    1.955976   10.022454    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.990301    1.990186   12.030711    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.996535    0.013918   12.052626    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.996953    0.016610   14.054991    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983838    1.992846   14.056120    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997877    2.004500   16.032814    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.986978   -0.000634   16.033236    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.975520   -0.019210   18.089603    ( 0.0000,  0.0000,  0.0000)
  29 Au     1.004323    2.025736   18.089679    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.012357    3.987101    9.882700    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.997230    6.055603   10.010113    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.988652    6.034547   12.021060    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.997020    3.996128   12.027784    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.987198    3.999356   14.048788    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.994285    6.027893   14.050825    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998891    6.016772   16.014102    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.986741    4.013281   16.011815    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.978791    4.026658   17.965419    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.000979    5.998549   17.966992    ( 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 11:08:21  -115.964304  -2.90
iter:   2 11:09:16  -116.206293  -3.38  -2.90
iter:   3 11:10:12  -115.963479c -3.68  -2.46
iter:   4 11:11:08  -115.924414c -4.48  -2.90
iter:   5 11:12:02  -115.923624c -5.05  -3.38
iter:   6 11:12:57  -115.922471c -5.08  -3.46
iter:   7 11:13:52  -115.922061c -5.24  -3.68
iter:   8 11:14:47  -115.921964c -5.71  -3.87
iter:   9 11:15:42  -115.922304c -5.82  -3.92
iter:  10 11:16:38  -115.921796c -6.12  -4.05c
iter:  11 11:17:34  -115.922047c -6.30  -3.92
iter:  12 11:18:30  -115.922065c -6.46  -4.29c
iter:  13 11:19:24  -115.921973c -6.79  -4.47c
iter:  14 11:20:20  -115.921973c -6.96  -4.58c
iter:  15 11:21:15  -115.921960c -7.26  -4.69c
iter:  16 11:22:10  -115.922066c -7.44c -4.76c

Converged after 16 iterations.

Dipole moment: (-2.533352, -1.543986, 0.045168) |e|*Ang

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

Kinetic:       -203.267770
Potential:      +29.814925
External:        +0.000000
XC:             +61.556321
Entropy (-ST):   -2.238083
Local:           -2.906500
--------------------------
Free energy:   -117.041108
Extrapolated:  -115.922066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53699    1.42797
  0   299     -0.52159    1.36305
  0   300     -0.45934    1.06903
  0   301     -0.43560    0.95051

  1   298     -0.46180    1.08129
  1   299     -0.44065    0.97569
  1   300     -0.41625    0.85472
  1   301     -0.38534    0.70791


Fermi level: -0.44551

No gap

Forces in eV/Ang:
  0 Pd   -0.00351   -0.00571    0.03744
  1 Au    0.00088   -0.00211    0.00126
  2 Pd   -0.00415    0.00588    0.00690
  3 Pd    0.00977   -0.00214   -0.00171
  4 Pd    0.00363    0.00505   -0.00131
  5 Pd    0.00908    0.00829   -0.00836
  6 Pd   -0.00271   -0.00079   -0.00778
  7 Pd    0.00260    0.00119   -0.00664
  8 Pd   -0.00228   -0.00428    0.01907
  9 Pd    0.00765    0.00592    0.02090
 10 Au   -0.00071    0.00361    0.00394
 11 Au    0.00001    0.00272    0.00070
 12 Pd    0.00535   -0.00574    0.00139
 13 Pd   -0.00155   -0.00516   -0.02718
 14 Pd    0.00141   -0.00923   -0.04602
 15 Pd    0.01312   -0.00122   -0.03605
 16 Pd   -0.00285    0.00860   -0.01933
 17 Pd    0.00813   -0.00348   -0.01203
 18 Pd   -0.00211    0.00063   -0.00144
 19 Pd    0.00401   -0.00188   -0.00356
 20 Pd    0.00223   -0.00850    0.03677
 21 Pd    0.00081    0.01056    0.03348
 22 Pd   -0.00815    0.00224   -0.00449
 23 Pd   -0.00835   -0.00031    0.01370
 24 Pd   -0.00335    0.00276   -0.04092
 25 Pd   -0.00665    0.00957   -0.02998
 26 Pd    0.00260    0.00366   -0.00330
 27 Pd    0.00315   -0.00026   -0.01327
 28 Au    0.00124    0.00081    0.03262
 29 Au   -0.00296    0.00236    0.03105
 30 Au   -0.00603   -0.00389    0.00102
 31 Pd   -0.00301   -0.00632    0.02449
 32 Au   -0.01354    0.00762    0.00292
 33 Au    0.01465   -0.00723   -0.00387
 34 Pd   -0.00465   -0.00779   -0.00303
 35 Pd   -0.00672   -0.00438   -0.00152
 36 Pd    0.00296   -0.00192   -0.00579
 37 Pd   -0.00582   -0.00004   -0.00318
 38 Pd    0.00176   -0.00152    0.01531
 39 Pd   -0.00036   -0.00134    0.01695

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.859    15.858   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.553    86.553   1.2% |
Hamiltonian:                                13.317     0.060   0.0% |
 Atomic:                                     3.497     2.413   0.0% |
  XC Correction:                             1.084     1.084   0.0% |
 Calculate atomic Hamiltonians:              6.323     6.323   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 3.381     3.381   0.0% |
LCAO initialization:                        78.289     0.477   0.0% |
 LCAO eigensolver:                           7.800     0.002   0.0% |
  Calculate projections:                     0.069     0.069   0.0% |
  DenseAtomicCorrection:                     0.062     0.062   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.483     0.483   0.0% |
  Potential matrix:                          7.142     7.142   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              67.937    67.937   1.0% |
 Set positions (LCAO WFS):                   2.074     0.505   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.051     1.051   0.0% |
  ST tci:                                    0.402     0.402   0.0% |
  mktci:                                     0.114     0.114   0.0% |
PWDescriptor:                                0.649     0.649   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                6751.730   157.719   2.3% ||
 Davidson:                                5862.707  1262.440  18.1% |------|
  Apply H:                                 474.333   464.262   6.6% |--|
   HMM T:                                   10.071    10.071   0.1% |
  Subspace diag:                           967.064     0.033   0.0% |
   calc_h_matrix:                          663.941   186.026   2.7% ||
    Apply H:                               477.916   467.265   6.7% |--|
     HMM T:                                 10.651    10.651   0.2% |
   diagonalize:                             17.713    17.713   0.3% |
   rotate_psi:                             285.377   285.377   4.1% |-|
  calc. matrices:                         2125.806  1173.468  16.8% |------|
   Apply H:                                952.338   932.007  13.3% |----|
    HMM T:                                  20.332    20.332   0.3% |
  diagonalize:                             474.152   474.152   6.8% |--|
  rotate_psi:                              558.912   558.912   8.0% |--|
 Density:                                  421.095     0.007   0.0% |
  Atomic density matrices:                   1.521     1.521   0.0% |
  Mix:                                     170.860   170.860   2.4% ||
  Multipole moments:                         0.132     0.132   0.0% |
  Pseudo density:                          248.575   248.569   3.6% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              287.122     1.278   0.0% |
  Atomic:                                   61.170    37.103   0.5% |
   XC Correction:                           24.067    24.067   0.3% |
  Calculate atomic Hamiltonians:           146.552   146.552   2.1% ||
  Communicate:                               0.025     0.025   0.0% |
  Poisson:                                   1.201     1.201   0.0% |
  XC 3D grid:                               76.896    76.896   1.1% |
 Orthonormalize:                            23.087     0.002   0.0% |
  calc_s_matrix:                             3.997     3.997   0.1% |
  inverse-cholesky:                          0.298     0.298   0.0% |
  projections:                              12.469    12.469   0.2% |
  rotate_psi_s:                              6.321     6.321   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      35.353    35.353   0.5% |
-------------------------------------------------------------------
Total:                                              6981.776 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:22:26 2023
