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

User:   lacmarco@node063.cluster
Date:   Mon Mar 27 09:02:59 2023
Arch:   x86_64
Pid:    5316
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: -8145073.452994

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: 183.75 MiB
  Calculator: 499.86 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: 430.73 MiB
      Arrays psit_nG: 196.88 MiB
      Eigensolver: 220.13 MiB
      Projections: 2.02 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: 459
Number of bands in calculation: 367
Number of valence electrons: 605
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     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 Au     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 Au     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 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Au     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 Pd     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 Pd     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 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 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 Au     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 09:05:22  -150.070153
iter:   2 09:06:13  -140.811611  -1.27  -1.20
iter:   3 09:07:06  -139.432440  -1.54  -1.27
iter:   4 09:07:54  -172.827189  -0.87  -1.28
iter:   5 09:08:32  -141.709238  -0.57  -1.23
iter:   6 09:09:15  -124.885290  -1.66  -1.66
iter:   7 09:09:55  -119.336086  -1.50  -1.78
iter:   8 09:10:38  -120.384495  -2.07  -1.78
iter:   9 09:11:19  -117.117292  -2.05  -1.86
iter:  10 09:12:01  -115.928356  -2.28  -2.05
iter:  11 09:12:43  -115.861223  -2.76  -2.13
iter:  12 09:13:24  -115.715665c -3.27  -2.15
iter:  13 09:14:06  -115.741990c -3.11  -2.25
iter:  14 09:14:55  -115.651147c -3.24  -2.33
iter:  15 09:15:55  -115.541635c -3.53  -2.48
iter:  16 09:16:37  -115.495982c -3.63  -2.70
iter:  17 09:17:20  -115.506314c -4.00  -2.97
iter:  18 09:18:03  -115.490759c -4.32  -2.94
iter:  19 09:18:45  -115.490037c -4.71  -3.15
iter:  20 09:19:27  -115.490161c -4.72  -3.25
iter:  21 09:20:10  -115.486974c -5.11  -3.22
iter:  22 09:20:51  -115.486947c -5.51  -3.52
iter:  23 09:21:33  -115.486646c -5.87  -3.64
iter:  24 09:22:22  -115.486661c -6.15  -3.78
iter:  25 09:23:09  -115.486693c -6.42  -3.83
iter:  26 09:23:48  -115.486706c -6.31  -3.81
iter:  27 09:24:20  -115.486818c -6.44  -3.90
iter:  28 09:24:52  -115.486851c -6.81  -3.96
iter:  29 09:25:24  -115.486858c -6.62  -4.03c
iter:  30 09:25:57  -115.486784c -6.80  -4.02c
iter:  31 09:26:29  -115.486735c -6.82  -4.12c
iter:  32 09:27:00  -115.486711c -7.29  -4.30c
iter:  33 09:27:33  -115.486660c -7.20  -4.28c
iter:  34 09:28:04  -115.486658c -7.90c -4.66c

Converged after 34 iterations.

Dipole moment: (-3.197415, 0.015886, 0.017510) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -185.655397
Potential:      +12.728249
External:        +0.000000
XC:             +61.734775
Entropy (-ST):   -2.291911
Local:           -3.148330
--------------------------
Free energy:   -116.632613
Extrapolated:  -115.486658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52624    1.51342
  0   301     -0.48732    1.35639
  0   302     -0.45576    1.21171
  0   303     -0.42695    1.07078

  1   300     -0.45400    1.20329
  1   301     -0.43113    1.09156
  1   302     -0.42172    1.04473
  1   303     -0.38791    0.87635


Fermi level: -0.41277

No gap

Forces in eV/Ang:
  0 Pd   -0.08206   -0.04328    0.06515
  1 Pd    0.05005   -0.04858   -0.06746
  2 Au   -0.17286   -0.16668   -0.11702
  3 Pd   -0.03352    0.02488    0.13830
  4 Pd   -0.13848   -0.13363    0.02416
  5 Pd    0.13188    0.00806    0.15054
  6 Pd    0.03860    0.11611   -0.01334
  7 Au   -0.17355    0.16153    0.12554
  8 Pd   -0.03268   -0.10024   -0.06797
  9 Pd    0.01960    0.13156   -0.11641
 10 Pd   -0.19934    0.05373   -0.06501
 11 Au   -0.13784    0.05315   -0.48864
 12 Pd   -0.27989    0.11405    0.05233
 13 Au    0.16048   -0.03539    0.05903
 14 Pd   -0.12810    0.14078    0.28058
 15 Pd   -0.13262    0.00081   -0.08759
 16 Pd   -0.11529   -0.12557    0.08344
 17 Pd   -0.12672   -0.12054    0.09977
 18 Pd    0.09925    0.10712   -0.20869
 19 Pd   -0.12641   -0.12126    0.01629
 20 Au    0.12325    0.13568   -0.32031
 21 Pd   -0.04683    0.08119    0.06683
 22 Pd    0.11752    0.03356    0.05209
 23 Pd    0.03820   -0.10403    0.05361
 24 Pd    0.13006    0.13925   -0.27223
 25 Pd   -0.14889   -0.01357    0.12429
 26 Pd   -0.03607    0.12345   -0.03747
 27 Pd    0.12614   -0.03291   -0.06734
 28 Pd    0.03609    0.03858    0.06598
 29 Au   -0.01580   -0.00925    0.29911
 30 Pd    0.22851   -0.09691    0.06440
 31 Pd    0.10582   -0.10439    0.20038
 32 Pd    0.26810   -0.03613    0.14074
 33 Pd   -0.12443    0.12690   -0.04320
 34 Pd    0.13021   -0.13892    0.01860
 35 Pd    0.13720    0.00163   -0.13096
 36 Au    0.16231   -0.17356    0.12161
 37 Pd    0.11654    0.03776   -0.04510
 38 Pd   -0.08934   -0.03705   -0.06643
 39 Pd    0.13220    0.01213   -0.10471

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.980004   -0.004328   10.006515    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.998662    2.000590    9.993254    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.970923    1.988780   11.993746    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990305    0.002488   12.019277    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974361   -0.013363   14.013310    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006845    2.006253   14.025949    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.992069    2.017058   16.015008    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.976302    0.016153   16.028896    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984942   -0.010024   18.014993    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995616    2.018603   18.010149    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.968275    4.016268    9.993499    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.979873    6.021657    9.951136    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.960220    6.027747   12.010680    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.009704    4.007356   12.011351    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975399    4.024973   14.038953    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980395    6.016423   14.002136    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976680    6.003785   16.024686    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980984    3.998840   16.026319    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.998134    4.021607   18.000921    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981016    6.004216   18.023419    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.011429    0.013568    9.967969    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.978079    2.013566   10.006683    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.010856    2.008804   12.010657    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.986581   -0.010403   12.010808    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.012110    0.013925   13.983672    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.967873    2.004091   14.023324    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.995497    2.017792   16.012595    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.995376   -0.003291   16.009608    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.002713    0.003858   18.028387    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.981182    2.004523   18.051701    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.021955    4.001203   10.006440    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.993343    6.005904   10.020038    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.025914    6.012729   12.019521    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.970318    4.023585   12.001128    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.012125    3.997003   14.012755    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996482    6.016505   13.997799    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.015335    5.998987   16.028503    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.994416    4.014671   16.011832    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.990170    4.007189   18.015146    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.995982    6.017556   18.011318    ( 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 09:28:54  -118.343021  -1.82
iter:   2 09:29:27  -138.069600  -1.60  -2.00
iter:   3 09:30:12  -117.140860  -2.17  -1.57
iter:   4 09:30:58  -115.813373  -2.52  -2.15
iter:   5 09:31:33  -115.672232  -3.47  -2.49
iter:   6 09:32:07  -115.643842c -3.68  -2.66
iter:   7 09:32:40  -115.609395c -3.96  -2.72
iter:   8 09:33:14  -115.592132c -3.79  -2.88
iter:   9 09:33:46  -115.589899c -4.55  -3.11
iter:  10 09:34:18  -115.588701c -4.98  -3.18
iter:  11 09:34:51  -115.586653c -5.01  -3.25
iter:  12 09:35:23  -115.586920c -5.00  -3.36
iter:  13 09:35:57  -115.587291c -5.19  -3.46
iter:  14 09:36:30  -115.586234c -5.65  -3.50
iter:  15 09:37:03  -115.586281c -5.70  -3.72
iter:  16 09:37:36  -115.586065c -5.66  -3.80
iter:  17 09:38:09  -115.585916c -6.23  -4.04c
iter:  18 09:38:42  -115.585905c -6.58  -4.13c
iter:  19 09:39:15  -115.585901c -6.77  -4.18c
iter:  20 09:39:48  -115.585866c -6.86  -4.18c
iter:  21 09:40:22  -115.585823c -7.00  -4.30c
iter:  22 09:40:59  -115.585833c -7.17  -4.50c
iter:  23 09:41:37  -115.585817c -7.48c -4.51c

Converged after 23 iterations.

Dipole moment: (-1.898592, -0.356026, 0.019329) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -190.661705
Potential:      +17.204093
External:        +0.000000
XC:             +62.201860
Entropy (-ST):   -2.291648
Local:           -3.184241
--------------------------
Free energy:   -116.731641
Extrapolated:  -115.585817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52726    1.50502
  0   301     -0.49370    1.36984
  0   302     -0.46079    1.22002
  0   303     -0.42839    1.06159

  1   300     -0.45664    1.20021
  1   301     -0.43199    1.07951
  1   302     -0.42615    1.05045
  1   303     -0.38902    0.86566


Fermi level: -0.41605

No gap

Forces in eV/Ang:
  0 Pd   -0.04739   -0.03942    0.00596
  1 Pd    0.01860   -0.01258    0.01688
  2 Au   -0.00538    0.09484    0.07903
  3 Pd    0.04748   -0.05426   -0.04429
  4 Pd   -0.01971    0.01595    0.05917
  5 Pd   -0.04821    0.01453   -0.01528
  6 Pd   -0.09585    0.01108    0.01475
  7 Au    0.06423   -0.10115   -0.00702
  8 Pd   -0.04777   -0.03089   -0.00856
  9 Pd    0.00952    0.07072   -0.00519
 10 Pd   -0.05533    0.02490    0.03794
 11 Au   -0.01783    0.00825   -0.13707
 12 Pd    0.06626   -0.05957   -0.04555
 13 Au   -0.08532    0.04573   -0.06750
 14 Pd   -0.00738   -0.03886   -0.05001
 15 Pd    0.02207    0.02188    0.05386
 16 Pd    0.02114    0.01691    0.00772
 17 Pd    0.01300    0.04557   -0.04028
 18 Pd    0.01068    0.02531   -0.05629
 19 Pd   -0.04238   -0.03831   -0.02111
 20 Au    0.03988    0.00266   -0.12074
 21 Pd   -0.02711    0.03832    0.00888
 22 Pd    0.04496   -0.04072   -0.03755
 23 Pd   -0.05775    0.01925   -0.04273
 24 Pd   -0.00433   -0.04071    0.03342
 25 Pd    0.02833    0.00659    0.04310
 26 Pd    0.06853   -0.01030    0.06092
 27 Pd   -0.01283    0.04337    0.00321
 28 Pd    0.01985    0.01405   -0.02817
 29 Au    0.00563    0.00773    0.13904
 30 Pd    0.07630   -0.00916    0.02950
 31 Pd    0.02504   -0.02675    0.05118
 32 Pd   -0.05732    0.04853   -0.06608
 33 Pd    0.04750   -0.04269    0.06152
 34 Pd    0.03553    0.01905    0.06824
 35 Pd   -0.02120   -0.00742    0.04479
 36 Au   -0.06521    0.06457   -0.06897
 37 Pd    0.00590   -0.07066    0.06112
 38 Pd   -0.01561   -0.04267   -0.00734
 39 Pd    0.07224    0.00463   -0.00548

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.974171   -0.008845   10.007982    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001189    1.998683    9.994038    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.968073    1.996025   12.000075    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994600   -0.002600   12.016703    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970539   -0.013556   14.019545    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.003793    2.007812   14.026436    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983010    2.019718   16.016303    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.980397    0.008208   16.029874    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979732   -0.014451   18.013228    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996829    2.027429   18.008073    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.960081    4.019475    9.996420    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.976247    6.023192    9.930905    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.963095    6.023321   12.006830    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.003328    4.011450   12.005397    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.972948    4.022974   14.037711    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980825    6.018620   14.006344    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977250    6.003794   16.026574    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980588    4.001780   16.023630    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.000529    4.025568   17.992505    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.975091    5.998766   18.021528    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.017061    0.015649    9.951622    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.974744    2.018481   10.008465    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.016920    2.005184   12.007602    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981323   -0.009872   12.007257    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.013417    0.011721   13.983369    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.968712    2.004567   14.029292    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.001861    2.018415   16.018180    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.995781    0.000602   16.009028    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.005178    0.005778   18.026455    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.981533    2.005172   18.069592    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.032634    3.998992   10.010248    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.997261    6.001834   10.027831    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.023774    6.017094   12.014802    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.973400    4.021017   12.006696    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.017416    3.997047   14.019821    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996199    6.015786   14.000522    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.010992    6.003115   16.023239    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.996565    4.008116   16.017334    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.987415    4.002430   18.013525    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.004967    6.018180   18.009370    ( 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 09:42:37  -116.005894  -2.79
iter:   2 09:43:15  -122.027390  -2.29  -2.39
iter:   3 09:43:54  -115.820920  -2.78  -1.84
iter:   4 09:44:33  -115.612264  -3.44  -2.59
iter:   5 09:45:12  -115.609329c -4.34  -3.20
iter:   6 09:45:50  -115.606625c -4.82  -3.27
iter:   7 09:46:28  -115.605090c -4.97  -3.41
iter:   8 09:47:06  -115.604786c -5.29  -3.60
iter:   9 09:47:44  -115.604976c -5.76  -3.72
iter:  10 09:48:22  -115.605170c -5.95  -3.73
iter:  11 09:49:00  -115.604916c -5.89  -3.75
iter:  12 09:49:39  -115.604966c -6.39  -3.98
iter:  13 09:50:18  -115.604868c -6.52  -4.05c
iter:  14 09:50:56  -115.604730c -6.48  -4.17c
iter:  15 09:51:34  -115.604660c -6.66  -4.35c
iter:  16 09:52:12  -115.604650c -7.02  -4.41c
iter:  17 09:52:50  -115.604618c -7.29  -4.28c
iter:  18 09:53:27  -115.604609c -7.64c -4.57c

Converged after 18 iterations.

Dipole moment: (-1.535391, 0.375388, 0.020978) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -191.743112
Potential:      +18.095876
External:        +0.000000
XC:             +62.349169
Entropy (-ST):   -2.289644
Local:           -3.161720
--------------------------
Free energy:   -116.749431
Extrapolated:  -115.604609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52953    1.50576
  0   301     -0.49515    1.36716
  0   302     -0.46150    1.21353
  0   303     -0.43013    1.05994

  1   300     -0.45641    1.18914
  1   301     -0.43297    1.07407
  1   302     -0.42847    1.05168
  1   303     -0.39013    0.86095


Fermi level: -0.41812

No gap

Forces in eV/Ang:
  0 Pd   -0.03153    0.00822    0.02050
  1 Pd   -0.00400   -0.00795    0.02919
  2 Au    0.02447   -0.01080    0.02752
  3 Pd    0.00533   -0.01788   -0.04705
  4 Pd    0.00660    0.01165   -0.00254
  5 Pd   -0.00642   -0.00299   -0.00730
  6 Pd   -0.00542   -0.03329    0.03446
  7 Au    0.01403    0.02087    0.01061
  8 Pd   -0.01033    0.00282   -0.00452
  9 Pd   -0.01364    0.01816   -0.02233
 10 Pd   -0.02417   -0.00216   -0.00200
 11 Au    0.01233   -0.00179   -0.08962
 12 Pd    0.05744   -0.00236    0.01220
 13 Au    0.01271    0.03672   -0.03511
 14 Pd    0.01088    0.00138   -0.01820
 15 Pd    0.00035   -0.01238   -0.00615
 16 Pd    0.00101    0.01307   -0.03969
 17 Pd    0.01651    0.00894   -0.05569
 18 Pd    0.00064   -0.00088   -0.00516
 19 Pd   -0.00544   -0.01796    0.00381
 20 Au    0.01541   -0.01940   -0.09742
 21 Pd    0.01383    0.01747   -0.01468
 22 Pd   -0.02237   -0.00508    0.00969
 23 Pd   -0.00282    0.01596   -0.00576
 24 Pd   -0.01089    0.00170    0.03188
 25 Pd    0.00371   -0.01166    0.00048
 26 Pd    0.01412   -0.03085    0.02717
 27 Pd   -0.02719    0.01959    0.02949
 28 Pd    0.01156   -0.00538   -0.01559
 29 Au    0.01638    0.00254    0.11133
 30 Pd    0.02443    0.01368    0.02161
 31 Pd   -0.00240   -0.01338    0.00855
 32 Pd   -0.06477    0.00129   -0.05270
 33 Pd    0.00009   -0.01023    0.07468
 34 Pd   -0.01885    0.00671   -0.01053
 35 Pd   -0.00750   -0.00466    0.02136
 36 Au    0.01355    0.01532    0.01336
 37 Pd   -0.02421   -0.00455    0.05314
 38 Pd    0.00006    0.00987   -0.00510
 39 Pd    0.00642   -0.00444   -0.01089

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.966452   -0.009947   10.012023    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002049    1.996370    9.998237    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.969308    1.996713   12.006232    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997111   -0.007350   12.009522    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.968941   -0.012754   14.022132    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.002279    2.008128   14.026502    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978368    2.016770   16.021827    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.983240    0.008641   16.032620    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.975680   -0.016642   18.011364    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995509    2.034849   18.003181    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.951661    4.020931    9.997053    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.975576    6.023944    9.905774    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.971070    6.021671   12.007187    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.003272    4.018432   11.997953    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.972654    4.023124   14.036194    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980269    6.017813   14.006818    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976957    6.004944   16.022148    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982050    4.003680   16.014906    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.002302    4.027873   17.986698    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.970863    5.992960   18.021328    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.022591    0.014581    9.928123    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.974972    2.023732   10.007533    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.017106    2.003014   12.007950    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.978770   -0.007934   12.005140    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.013206    0.011816   13.986233    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.968731    2.003001   14.032805    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.006571    2.014947   16.024430    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.992765    0.005012   16.012655    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.008191    0.006093   18.023712    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.983982    2.005778   18.095685    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.042390    3.999402   10.015503    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.999316    5.997419   10.033802    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.014993    6.019033   12.005847    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.974050    4.019135   12.019825    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.017843    3.997205   14.021586    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995808    6.014793   14.004070    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.011987    6.006161   16.023546    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.994712    4.004725   16.027285    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.985641    4.001498   18.011649    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.010753    6.017889   18.006272    ( 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 09:54:21  -115.818108  -2.89
iter:   2 09:54:55  -119.502999  -2.54  -2.53
iter:   3 09:55:30  -115.707812  -2.98  -1.94
iter:   4 09:56:04  -115.621428  -3.79  -2.78
iter:   5 09:56:39  -115.619932c -4.50  -3.31
iter:   6 09:57:13  -115.617192c -5.02  -3.33
iter:   7 09:57:47  -115.616636c -5.15  -3.54
iter:   8 09:58:23  -115.616282c -5.54  -3.65
iter:   9 09:58:57  -115.616447c -5.75  -3.82
iter:  10 09:59:33  -115.616455c -5.98  -3.95
iter:  11 10:00:10  -115.616515c -6.43  -4.17c
iter:  12 10:00:47  -115.616365c -6.66  -3.99
iter:  13 10:01:24  -115.616263c -6.65  -4.30c
iter:  14 10:02:01  -115.616238c -6.94  -4.49c
iter:  15 10:02:38  -115.616228c -7.24  -4.58c
iter:  16 10:03:15  -115.616238c -7.63c -4.64c

Converged after 16 iterations.

Dipole moment: (-1.358630, 0.422406, 0.022281) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -192.834332
Potential:      +18.972678
External:        +0.000000
XC:             +62.545514
Entropy (-ST):   -2.287804
Local:           -3.156196
--------------------------
Free energy:   -116.760139
Extrapolated:  -115.616238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53169    1.50451
  0   301     -0.49697    1.36420
  0   302     -0.46384    1.21277
  0   303     -0.43285    1.06105

  1   300     -0.45743    1.18198
  1   301     -0.43462    1.06985
  1   302     -0.43107    1.05221
  1   303     -0.39162    0.85602


Fermi level: -0.42062

No gap

Forces in eV/Ang:
  0 Pd   -0.00689    0.01460    0.01231
  1 Pd   -0.00500   -0.00523    0.01892
  2 Au    0.02863   -0.02270   -0.01190
  3 Pd    0.00759   -0.00356   -0.03626
  4 Pd    0.01724    0.00183   -0.01563
  5 Pd    0.01149   -0.00879   -0.01007
  6 Pd    0.00537   -0.01065    0.01540
  7 Au   -0.01561    0.02351    0.00252
  8 Pd    0.01059    0.00834    0.00546
  9 Pd   -0.01239   -0.00142   -0.00877
 10 Pd    0.00500   -0.01463    0.00035
 11 Au    0.00615   -0.00077   -0.04170
 12 Pd    0.01142    0.02462    0.00718
 13 Au    0.02251   -0.00526   -0.01876
 14 Pd    0.00654   -0.00944    0.01652
 15 Pd    0.01466    0.01256   -0.00788
 16 Pd   -0.00115    0.01339   -0.03029
 17 Pd    0.01229   -0.01105   -0.02615
 18 Pd   -0.00023   -0.01233    0.01227
 19 Pd    0.01247    0.00348   -0.00392
 20 Au    0.00724   -0.00923   -0.03466
 21 Pd    0.01856   -0.00047    0.00236
 22 Pd   -0.03230   -0.01542   -0.00132
 23 Pd   -0.01368   -0.01187    0.00703
 24 Pd   -0.01568   -0.00475    0.00080
 25 Pd   -0.00554   -0.00468   -0.00161
 26 Pd    0.00294    0.00210    0.00897
 27 Pd   -0.00414    0.00912    0.02854
 28 Pd    0.00330   -0.00691    0.01682
 29 Au    0.00961    0.00403    0.05781
 30 Pd   -0.00129    0.01006    0.00224
 31 Pd   -0.01113   -0.00159    0.00589
 32 Pd   -0.00882    0.02111   -0.01837
 33 Pd   -0.00979    0.00953    0.02911
 34 Pd   -0.02384    0.00057   -0.01331
 35 Pd   -0.01872    0.01425   -0.01125
 36 Au    0.01163   -0.01223    0.02174
 37 Pd   -0.01477   -0.00975    0.00814
 38 Pd    0.00233    0.01725    0.00348
 39 Pd   -0.01557   -0.00269    0.00571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.962285   -0.009192   10.015086    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002146    1.994618   10.002082    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.972979    1.995287   12.007391    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.999801   -0.010154   12.002090    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970105   -0.012399   14.021970    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.002902    2.007309   14.025228    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975923    2.015247   16.025604    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.982559    0.010267   16.033878    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.975029   -0.017032   18.011286    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993720    2.038488   18.000275    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.948446    4.019936    9.997931    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.975394    6.024391    9.889052    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975120    6.023824   12.007390    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.005022    4.020221   11.992148    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.972899    4.021356   14.038029    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.982323    6.019978   14.006775    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976827    6.007100   16.017258    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.984019    4.003184   16.008547    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.003277    4.027602   17.985065    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.970241    5.990801   18.020265    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.026280    0.013552    9.913778    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.976884    2.026059   10.008116    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.013984    1.999434   12.007116    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.974960   -0.009117   12.004838    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.011251    0.010662   13.986833    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.968090    2.002084   14.034844    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.009582    2.014660   16.028470    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.991625    0.008252   16.017432    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.009953    0.005642   18.025079    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.986000    2.006650   18.114325    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.047051    4.000383   10.017950    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.999150    5.995180   10.037943    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011310    6.023562   12.000083    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.973487    4.019509   12.028316    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.015814    3.997291   14.021775    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.992991    6.016455   14.003859    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.012893    6.006022   16.025522    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.992716    4.000981   16.032015    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.984885    4.002618   18.011317    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.012019    6.017589   18.005896    ( 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 10:04:11  -115.649539  -3.27
iter:   2 10:04:47  -115.821706  -3.63  -2.95
iter:   3 10:05:26  -115.662689c -3.86  -2.55
iter:   4 10:06:03  -115.621678c -4.63  -2.89
iter:   5 10:06:40  -115.620915c -5.26  -3.56
iter:   6 10:07:18  -115.620184c -5.37  -3.63
iter:   7 10:07:57  -115.619942c -5.68  -3.80
iter:   8 10:08:33  -115.619995c -6.01  -3.91
iter:   9 10:09:10  -115.620156c -6.10  -4.06c
iter:  10 10:09:46  -115.620237c -6.50  -4.23c
iter:  11 10:10:22  -115.620137c -6.81  -4.04c
iter:  12 10:10:59  -115.620105c -6.89  -4.39c
iter:  13 10:11:35  -115.620085c -7.25  -4.50c
iter:  14 10:12:12  -115.620052c -7.23  -4.61c
iter:  15 10:12:50  -115.620039c -7.55c -4.73c

Converged after 15 iterations.

Dipole moment: (-1.377426, 0.471738, 0.022454) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -193.690560
Potential:      +19.672908
External:        +0.000000
XC:             +62.700297
Entropy (-ST):   -2.286917
Local:           -3.159225
--------------------------
Free energy:   -116.763497
Extrapolated:  -115.620039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53350    1.50413
  0   301     -0.49886    1.36415
  0   302     -0.46581    1.21306
  0   303     -0.43546    1.06457

  1   300     -0.45925    1.18159
  1   301     -0.43599    1.06721
  1   302     -0.43295    1.05206
  1   303     -0.39246    0.85079


Fermi level: -0.42253

No gap

Forces in eV/Ang:
  0 Pd    0.00259    0.00680   -0.00205
  1 Pd    0.00196   -0.00685   -0.00710
  2 Au   -0.00042   -0.01666   -0.00450
  3 Pd    0.00413   -0.00186   -0.01983
  4 Pd    0.00561    0.00658   -0.01834
  5 Pd    0.01201   -0.01414   -0.00872
  6 Pd    0.00496   -0.00372    0.00252
  7 Au   -0.00160    0.01754    0.00351
  8 Pd    0.01381    0.00601    0.01309
  9 Pd   -0.00319   -0.00803    0.00304
 10 Pd    0.01418   -0.00638    0.00757
 11 Au   -0.00006   -0.00230   -0.00487
 12 Pd    0.00124    0.00685    0.00482
 13 Au    0.01140    0.00944    0.00464
 14 Pd    0.00728    0.00316    0.00110
 15 Pd    0.00906    0.00109   -0.01958
 16 Pd   -0.00816   -0.00390   -0.00495
 17 Pd   -0.00069   -0.00684    0.00320
 18 Pd    0.00089   -0.00232    0.00815
 19 Pd    0.00913    0.00771   -0.01013
 20 Au    0.00316    0.00115   -0.00480
 21 Pd    0.00765   -0.00920    0.01716
 22 Pd   -0.00846   -0.00929   -0.00590
 23 Pd   -0.00103    0.00619    0.00626
 24 Pd   -0.00896    0.00569    0.00451
 25 Pd   -0.00834   -0.01210   -0.01625
 26 Pd   -0.00520   -0.00231    0.00400
 27 Pd    0.00001    0.00120    0.01135
 28 Pd   -0.00556   -0.00015    0.02074
 29 Au    0.00128    0.00465    0.02024
 30 Pd   -0.00829    0.00386   -0.00376
 31 Pd   -0.00439    0.00190    0.00081
 32 Pd   -0.00336    0.00133   -0.00443
 33 Pd   -0.00587    0.00282   -0.00119
 34 Pd   -0.01346    0.00136   -0.01873
 35 Pd   -0.00890    0.00853   -0.00435
 36 Au    0.00825   -0.00475    0.01081
 37 Pd   -0.00229    0.00460   -0.00721
 38 Pd    0.00252    0.00854    0.01325
 39 Pd   -0.01026   -0.00570    0.00849

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    11.532    11.532   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     60.039    60.039   1.4% ||
Hamiltonian:                                 9.061     0.058   0.0% |
 Atomic:                                     1.585     0.892   0.0% |
  XC Correction:                             0.693     0.693   0.0% |
 Calculate atomic Hamiltonians:              4.847     4.847   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.035     0.035   0.0% |
 XC 3D grid:                                 2.535     2.535   0.1% |
LCAO initialization:                        78.234     0.399   0.0% |
 LCAO eigensolver:                           7.024     0.004   0.0% |
  Calculate projections:                     0.062     0.062   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           0.568     0.568   0.0% |
  Potential matrix:                          6.283     6.283   0.1% |
  Sum over cells:                            0.055     0.055   0.0% |
 LCAO to grid:                              69.409    69.409   1.7% ||
 Set positions (LCAO WFS):                   1.402     0.301   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.793     0.793   0.0% |
  ST tci:                                    0.239     0.239   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.578     0.578   0.0% |
Redistribute:                                0.023     0.023   0.0% |
SCF-cycle:                                4016.639   198.273   4.7% |-|
 Davidson:                                3334.935   710.650  16.9% |------|
  Apply H:                                 313.220   306.280   7.3% |--|
   HMM T:                                    6.940     6.940   0.2% |
  Subspace diag:                           551.871     0.024   0.0% |
   calc_h_matrix:                          390.886    91.363   2.2% ||
    Apply H:                               299.524   292.214   7.0% |--|
     HMM T:                                  7.310     7.310   0.2% |
   diagonalize:                             15.224    15.224   0.4% |
   rotate_psi:                             145.738   145.738   3.5% ||
  calc. matrices:                         1189.919   589.675  14.0% |-----|
   Apply H:                                600.244   586.378  14.0% |-----|
    HMM T:                                  13.866    13.866   0.3% |
  diagonalize:                             280.980   280.980   6.7% |--|
  rotate_psi:                              288.296   288.296   6.9% |--|
 Density:                                  289.279     0.005   0.0% |
  Atomic density matrices:                   1.761     1.761   0.0% |
  Mix:                                     116.800   116.800   2.8% ||
  Multipole moments:                         0.084     0.084   0.0% |
  Pseudo density:                          170.629   170.624   4.1% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              180.162     1.072   0.0% |
  Atomic:                                   34.015    19.776   0.5% |
   XC Correction:                           14.239    14.239   0.3% |
  Calculate atomic Hamiltonians:            94.495    94.495   2.2% ||
  Communicate:                               0.282     0.282   0.0% |
  Poisson:                                   0.686     0.686   0.0% |
  XC 3D grid:                               49.612    49.612   1.2% |
 Orthonormalize:                            13.990     0.002   0.0% |
  calc_s_matrix:                             2.216     2.216   0.1% |
  inverse-cholesky:                          0.251     0.251   0.0% |
  projections:                               7.903     7.903   0.2% |
  rotate_psi_s:                              3.619     3.619   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      26.263    26.263   0.6% |
-------------------------------------------------------------------
Total:                                              4202.371 100.0%

Memory usage: 1007.83 MiB
Date: Mon Mar 27 10:13:01 2023
