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

User:   lacmarco@node058.cluster
Date:   Mon Mar 27 08:51:53 2023
Arch:   x86_64
Pid:    91590
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: 183.86 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  |  
 |    AuPd      PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Au Pd     Au Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 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 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 Au     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 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 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 Au     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 08:53:48  -149.728118
iter:   2 08:54:27  -141.075720  -1.26  -1.20
iter:   3 08:55:06  -150.594514  -1.44  -1.26
iter:   4 08:55:46  -135.086378  -1.43  -1.23
iter:   5 08:56:25  -124.759896  -0.65  -1.32
iter:   6 08:57:04  -120.261165  -1.65  -1.67
iter:   7 08:57:43  -117.198793  -2.08  -1.79
iter:   8 08:58:22  -116.314663  -1.92  -1.86
iter:   9 08:59:01  -116.472652  -2.54  -1.99
iter:  10 08:59:39  -115.737326  -2.66  -2.02
iter:  11 09:00:19  -115.482170  -2.87  -2.15
iter:  12 09:00:58  -115.309934  -3.02  -2.30
iter:  13 09:01:34  -115.185902c -2.96  -2.44
iter:  14 09:02:14  -115.169410c -3.67  -2.60
iter:  15 09:02:53  -115.146403c -3.82  -2.74
iter:  16 09:03:33  -115.154182c -3.90  -2.80
iter:  17 09:04:11  -115.132388c -4.37  -2.83
iter:  18 09:04:50  -115.126128c -4.38  -3.02
iter:  19 09:05:30  -115.125235c -4.74  -3.17
iter:  20 09:06:07  -115.124988c -4.95  -3.25
iter:  21 09:06:46  -115.125487c -5.20  -3.38
iter:  22 09:07:26  -115.125536c -5.64  -3.47
iter:  23 09:08:05  -115.128655c -5.22  -3.54
iter:  24 09:08:44  -115.125034c -5.59  -3.30
iter:  25 09:09:22  -115.124596c -6.12  -3.77
iter:  26 09:10:02  -115.124464c -6.42  -3.94
iter:  27 09:10:40  -115.124357c -6.19  -4.12c
iter:  28 09:11:18  -115.124387c -7.11  -4.42c
iter:  29 09:11:58  -115.124340c -7.08  -4.46c
iter:  30 09:12:38  -115.124347c -7.43c -4.54c

Converged after 30 iterations.

Dipole moment: (-6.000025, 0.067697, 0.011098) |e|*Ang

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

Kinetic:       -187.411284
Potential:      +17.874291
External:        +0.000000
XC:             +58.426160
Entropy (-ST):   -2.214513
Local:           -2.906258
--------------------------
Free energy:   -116.231604
Extrapolated:  -115.124347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49903    1.39324
  0   299     -0.48484    1.33164
  0   300     -0.44199    1.12970
  0   301     -0.42655    1.05319

  1   298     -0.44639    1.15127
  1   299     -0.41428    0.99186
  1   300     -0.39959    0.91861
  1   301     -0.36147    0.73434


Fermi level: -0.41591

No gap

Forces in eV/Ang:
  0 Pd    0.12206    0.27596   -0.13670
  1 Pd   -0.00179   -0.14419    0.11328
  2 Pd   -0.00123    0.00693   -0.04893
  3 Pd    0.11572    0.28236    0.07403
  4 Pd    0.12285    0.12224    0.28735
  5 Pd    0.00204   -0.13740    0.09641
  6 Pd    0.29189   -0.11101   -0.06115
  7 Pd   -0.15191   -0.00299   -0.04938
  8 Pd    0.08327   -0.09450   -0.19175
  9 Pd   -0.09233    0.09492   -0.17646
 10 Pd   -0.13254   -0.27517   -0.13110
 11 Au    0.18123    0.18938   -0.65939
 12 Au    0.00055   -0.00213    0.23841
 13 Au    0.17042   -0.39603    0.05515
 14 Pd   -0.00010   -0.12136    0.18842
 15 Pd    0.13224    0.13459    0.34013
 16 Pd    0.12740    0.12050    0.08017
 17 Pd   -0.00312   -0.00710    0.08030
 18 Pd    0.19863    0.07403   -0.06272
 19 Pd   -0.08174   -0.07942   -0.18907
 20 Pd   -0.12199    0.15435   -0.00042
 21 Pd    0.00417    0.13453    0.11786
 22 Pd    0.00131    0.00396   -0.03944
 23 Au   -0.16263    0.39026    0.05731
 24 Pd   -0.13175   -0.00305    0.13575
 25 Pd   -0.00255   -0.00395   -0.04914
 26 Pd   -0.28538    0.03440   -0.19990
 27 Pd    0.15779   -0.13767   -0.15738
 28 Au   -0.12346   -0.12856    0.33625
 29 Au    0.12503   -0.04701    0.50847
 30 Pd    0.13408   -0.14982   -0.00066
 31 Au   -0.18255   -0.18352   -0.65888
 32 Pd   -0.00372   -0.00562    0.17915
 33 Pd   -0.11648   -0.28215    0.02840
 34 Pd    0.00862    0.00986   -0.00233
 35 Pd   -0.12170   -0.00709    0.16531
 36 Pd   -0.13165   -0.03855   -0.06081
 37 Au    0.00999    0.20035   -0.06696
 38 Pd   -0.21156    0.09253   -0.05050
 39 Pd    0.08186    0.03687   -0.05335

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000415    0.027596    9.986330    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993478    1.991028   10.011328    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988086    2.006141   12.000555    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005228    0.028236   12.012850    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000494    0.012224   14.039630    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993860    1.991708   14.020536    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.017398    1.994347   16.010227    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.978466   -0.000299   16.011404    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996537   -0.009450   18.002614    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.984423    2.014939   18.004144    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.974955    3.983377    9.986890    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.011780    6.035280    9.934061    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988264    6.016129   12.029288    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.010699    3.971291   12.010962    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988199    3.998759   14.029737    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006881    6.029801   14.044907    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000950    6.028393   16.024359    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993344    4.010185   16.024372    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.008072    4.018298   18.015517    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985483    6.008400   18.002882    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986905    0.015435    9.999958    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983179    2.018900   10.011786    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999235    2.005844   12.001503    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.966499    0.039026   12.011178    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985929   -0.000305   14.024470    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982507    2.005053   14.005981    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.970566    2.008888   15.996352    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.998541   -0.013767   16.000605    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.986758   -0.012856   18.055415    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.995264    2.000746   18.072636    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.012512    3.995913    9.999934    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.964506    5.997990    9.934112    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.998732    6.015781   12.023362    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.971114    3.982680   12.008288    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999966    4.011880   14.010661    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.970592    6.015633   14.027426    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.985939    6.012488   16.010261    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.983761    4.030930   16.009647    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.977948    4.020147   18.016739    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.990948    6.020029   18.016455    ( 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 09:13:39  -121.703413  -1.53
iter:   2 09:14:20  -152.080097  -1.31  -1.84
iter:   3 09:15:00  -118.094600  -1.94  -1.45
iter:   4 09:15:39  -115.926243  -2.23  -2.02
iter:   5 09:16:19  -115.592647  -3.10  -2.30
iter:   6 09:16:52  -115.465317  -3.26  -2.40
iter:   7 09:17:26  -115.351171c -3.60  -2.53
iter:   8 09:17:59  -115.315220c -3.40  -2.72
iter:   9 09:18:33  -115.307973c -4.20  -2.95
iter:  10 09:19:08  -115.308798c -4.58  -3.05
iter:  11 09:19:42  -115.303650c -4.84  -3.09
iter:  12 09:20:17  -115.302867c -4.60  -3.22
iter:  13 09:20:51  -115.303766c -5.11  -3.40
iter:  14 09:21:26  -115.303602c -5.41  -3.47
iter:  15 09:22:01  -115.302136c -5.27  -3.41
iter:  16 09:22:36  -115.302015c -5.40  -3.76
iter:  17 09:23:11  -115.301766c -5.99  -3.89
iter:  18 09:23:45  -115.301990c -6.34  -3.95
iter:  19 09:24:20  -115.301730c -6.30  -3.97
iter:  20 09:25:00  -115.301869c -6.64  -4.15c
iter:  21 09:25:53  -115.301689c -6.72  -4.13c
iter:  22 09:26:46  -115.301733c -7.01  -4.22c
iter:  23 09:27:38  -115.301721c -7.02  -4.33c
iter:  24 09:28:29  -115.301720c -7.03  -4.46c
iter:  25 09:29:20  -115.301787c -7.46c -4.65c

Converged after 25 iterations.

Dipole moment: (-6.994252, -3.846217, 0.016216) |e|*Ang

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

Kinetic:       -194.270856
Potential:      +23.596097
External:        +0.000000
XC:             +59.444214
Entropy (-ST):   -2.217545
Local:           -2.962469
--------------------------
Free energy:   -116.410559
Extrapolated:  -115.301787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50658    1.38939
  0   299     -0.49964    1.35953
  0   300     -0.44974    1.12619
  0   301     -0.42754    1.01587

  1   298     -0.45081    1.13144
  1   299     -0.42379    0.99711
  1   300     -0.41293    0.94286
  1   301     -0.37099    0.73926


Fermi level: -0.42437

No gap

Forces in eV/Ang:
  0 Pd    0.00234    0.03182    0.02244
  1 Pd    0.00443   -0.06626   -0.02354
  2 Pd    0.01484   -0.00617    0.05392
  3 Pd   -0.01652   -0.06001    0.01345
  4 Pd   -0.00958    0.00539   -0.03060
  5 Pd    0.00443   -0.01026    0.02346
  6 Pd   -0.07167    0.04707    0.07313
  7 Pd    0.07956   -0.00222    0.10974
  8 Pd    0.03568   -0.02853   -0.07752
  9 Pd   -0.01684    0.01819   -0.06623
 10 Pd   -0.00138   -0.03114    0.02354
 11 Au    0.01262    0.00878   -0.16593
 12 Au    0.02292    0.00743   -0.10959
 13 Au   -0.05164    0.14638   -0.07109
 14 Pd    0.06002   -0.01625    0.04202
 15 Pd   -0.00289   -0.03418    0.00917
 16 Pd    0.03193   -0.02238   -0.00895
 17 Pd   -0.00874    0.00004   -0.04362
 18 Pd    0.05365    0.00983   -0.06332
 19 Pd   -0.02998   -0.02253   -0.07000
 20 Pd   -0.01142    0.05672    0.00402
 21 Pd   -0.00302    0.05244   -0.02568
 22 Pd   -0.01315   -0.01039    0.04680
 23 Au    0.04231   -0.16099   -0.07860
 24 Pd   -0.01150    0.01106    0.09084
 25 Pd   -0.00622    0.02668    0.14798
 26 Pd    0.07044   -0.03834    0.08400
 27 Pd   -0.07384    0.08925    0.06955
 28 Au   -0.03169   -0.01099    0.08773
 29 Au    0.01562   -0.00333    0.09248
 30 Pd    0.01165   -0.05401   -0.00392
 31 Au   -0.01351    0.00347   -0.17279
 32 Pd   -0.01689    0.00966   -0.04835
 33 Pd    0.01761    0.05995    0.01157
 34 Pd   -0.01752   -0.01589    0.01950
 35 Pd   -0.00431    0.06008   -0.05697
 36 Pd   -0.03468    0.05787    0.07316
 37 Au    0.00856   -0.14492    0.15757
 38 Pd   -0.05547    0.00611   -0.06594
 39 Pd    0.02282    0.03154   -0.04615

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002039    0.033963    9.987059    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993908    1.982656   10.010221    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989580    2.005592   12.005480    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004863    0.025342   12.015058    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000915    0.014159   14.039781    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994334    1.989105   14.024014    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.013427    1.997871   16.016965    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.984828   -0.000558   16.021998    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001108   -0.013422   17.992558    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981664    2.017866   17.995409    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.973310    3.977088    9.987795    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.015120    6.038322    9.909709    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.990600    6.016860   12.020856    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.007385    3.981674   12.004362    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.994299    3.995730   14.036146    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.008088    6.027855   14.049701    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.005641    6.027486   16.024359    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992420    4.010108   16.020850    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.015779    4.020137   18.008370    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981508    6.005209   17.993621    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.984359    0.022953   10.000362    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982920    2.025757   10.010514    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.997913    2.004833   12.005812    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.968953    0.027094   12.003839    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.983264    0.000785   14.035245    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.981845    2.007720   14.020464    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.974485    2.005381   16.002621    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.992827   -0.006259   16.005887    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.982135   -0.015432   18.068149    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.998271    1.999874   18.087808    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.015218    3.988722    9.999529    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.961060    5.996259    9.909069    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.996973    6.016699   12.020482    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.971582    3.985571   12.009786    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998283    4.010377   14.012617    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.968772    6.021659   14.023513    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.980920    6.017932   16.017007    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.984745    4.018474   16.024902    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.969909    4.021819   18.009463    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.994196    6.023653   18.011159    ( 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 09:30:40  -116.828094  -2.54
iter:   2 09:31:32  -133.563990  -1.69  -2.09
iter:   3 09:32:26  -116.876930  -2.30  -1.62
iter:   4 09:33:20  -115.416292  -2.78  -2.22
iter:   5 09:34:12  -115.347274  -3.57  -2.81
iter:   6 09:35:04  -115.337714c -4.21  -3.09
iter:   7 09:35:57  -115.337123c -4.71  -3.27
iter:   8 09:36:50  -115.332756c -4.76  -3.27
iter:   9 09:37:42  -115.333303c -5.31  -3.50
iter:  10 09:38:35  -115.332194c -5.64  -3.53
iter:  11 09:39:29  -115.331696c -5.60  -3.68
iter:  12 09:40:22  -115.331855c -5.81  -3.91
iter:  13 09:41:13  -115.331778c -6.31  -4.04c
iter:  14 09:42:05  -115.331651c -6.34  -4.19c
iter:  15 09:42:50  -115.331674c -6.56  -4.41c
iter:  16 09:43:32  -115.331440c -6.88  -4.36c
iter:  17 09:44:14  -115.331541c -7.16  -4.19c
iter:  18 09:44:58  -115.331529c -7.45c -4.59c

Converged after 18 iterations.

Dipole moment: (-7.183968, -3.983573, 0.018945) |e|*Ang

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

Kinetic:       -195.935868
Potential:      +24.941663
External:        +0.000000
XC:             +59.715207
Entropy (-ST):   -2.216120
Local:           -2.944471
--------------------------
Free energy:   -116.439589
Extrapolated:  -115.331529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50926    1.38729
  0   299     -0.50117    1.35237
  0   300     -0.45064    1.11500
  0   301     -0.42934    1.00903

  1   298     -0.45402    1.13162
  1   299     -0.42566    0.99059
  1   300     -0.41833    0.95397
  1   301     -0.37488    0.74262


Fermi level: -0.42754

No gap

Forces in eV/Ang:
  0 Pd   -0.00480    0.01393    0.00494
  1 Pd    0.00291   -0.02113   -0.00548
  2 Pd   -0.01225   -0.00201    0.05264
  3 Pd   -0.00441   -0.06427    0.00842
  4 Pd   -0.01018   -0.01053    0.00218
  5 Pd    0.00721    0.00860    0.00714
  6 Pd   -0.02878   -0.01096    0.03625
  7 Pd    0.02171    0.02068    0.02824
  8 Pd    0.01716   -0.01243   -0.03593
  9 Pd   -0.00661    0.01401   -0.02120
 10 Pd    0.00336   -0.01332    0.01109
 11 Au    0.00692    0.00472   -0.10445
 12 Au    0.01329   -0.00771   -0.09329
 13 Au   -0.01836    0.06997   -0.05372
 14 Pd    0.00179    0.02547    0.00332
 15 Pd   -0.01500   -0.00578   -0.01714
 16 Pd   -0.04336   -0.00754   -0.06351
 17 Pd    0.02214   -0.02039   -0.05513
 18 Pd    0.03548    0.00911   -0.00543
 19 Pd   -0.01866   -0.02029   -0.00376
 20 Pd    0.00503    0.03758   -0.00100
 21 Pd   -0.00176    0.01218    0.00454
 22 Pd    0.01082   -0.01235    0.05778
 23 Au    0.00643   -0.04034   -0.03295
 24 Pd    0.01401    0.00806    0.00595
 25 Pd   -0.00351   -0.02016    0.00504
 26 Pd    0.03150   -0.01744    0.08511
 27 Pd   -0.03057    0.03229    0.06122
 28 Au   -0.00949    0.00585    0.08737
 29 Au    0.00442   -0.01992    0.09552
 30 Pd   -0.00627   -0.03582   -0.00149
 31 Au   -0.00526    0.00017   -0.10749
 32 Pd   -0.01578    0.00839   -0.06604
 33 Pd    0.02084    0.05125    0.01934
 34 Pd    0.00529    0.00326    0.02850
 35 Pd    0.01350   -0.01705    0.03626
 36 Pd    0.04406   -0.00075    0.02643
 37 Au   -0.01849    0.00469    0.04381
 38 Pd   -0.04097    0.00254   -0.02727
 39 Pd    0.01633    0.02030   -0.03795

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002983    0.041730    9.987188    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994612    1.973696   10.009623    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988187    2.005027   12.016657    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004838    0.015012   12.018200    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000336    0.014265   14.042520    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995835    1.988213   14.027743    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.008793    1.996834   16.026102    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990537    0.002874   16.031752    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007012   -0.018297   17.979818    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.978415    2.022501   17.986001    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.972023    3.969472    9.989121    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.019418    6.042155    9.874284    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.994066    6.015869   12.002402    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.003915    3.995798   11.992216    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.997631    3.997678   14.041399    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007139    6.026959   14.051813    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001464    6.026687   16.013987    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995775    4.006478   16.010186    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.027331    4.023218   18.003386    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.975652    5.999478   17.986875    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.982998    0.034422   10.000385    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982519    2.032339   10.011610    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999144    2.002223   12.017651    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.969989    0.017292   11.994945    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.983324    0.002698   14.042697    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.980888    2.005515   14.028125    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.979618    2.000893   16.018892    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.985952    0.001966   16.017867    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.977216   -0.016718   18.092282    ( 0.0000,  0.0000,  0.0000)
  29 Au     1.001522    1.995614   18.115934    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.016540    3.977757    9.999064    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.956987    5.993971    9.872779    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.993335    6.018563   12.009031    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.974500    3.993643   12.014108    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998434    4.010275   14.018509    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.969242    6.021634   14.029175    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.985023    6.020195   16.024449    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.982106    4.014708   16.039526    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.957138    4.023824   18.000727    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.999288    6.029262   18.001531    ( 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 09:46:05  -117.214451  -2.39
iter:   2 09:46:47  -137.108277  -1.59  -2.05
iter:   3 09:47:30  -117.339974  -2.22  -1.58
iter:   4 09:48:16  -115.487718  -2.69  -2.17
iter:   5 09:48:59  -115.380441  -3.48  -2.72
iter:   6 09:49:44  -115.363611c -4.10  -2.99
iter:   7 09:50:30  -115.359001c -4.49  -3.15
iter:   8 09:51:15  -115.354874c -4.63  -3.20
iter:   9 09:52:00  -115.354008c -5.12  -3.35
iter:  10 09:52:44  -115.352596c -5.48  -3.46
iter:  11 09:53:30  -115.351961c -5.51  -3.59
iter:  12 09:56:04  -115.352009c -5.44  -3.81
iter:  13 09:58:54  -115.352032c -6.08  -3.67
iter:  14 10:01:46  -115.351932c -6.40  -4.00
iter:  15 10:02:38  -115.351648c -6.23  -4.04c
iter:  16 10:03:25  -115.351900c -6.45  -4.19c
iter:  17 10:04:10  -115.351678c -6.84  -4.31c
iter:  18 10:04:57  -115.351662c -7.23  -4.57c
iter:  19 10:05:44  -115.351617c -7.29  -4.65c
iter:  20 10:06:31  -115.351661c -7.64c -4.62c

Converged after 20 iterations.

Dipole moment: (-7.300548, -4.289855, 0.020358) |e|*Ang

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

Kinetic:       -198.215081
Potential:      +26.797622
External:        +0.000000
XC:             +60.119569
Entropy (-ST):   -2.212626
Local:           -2.947458
--------------------------
Free energy:   -116.457974
Extrapolated:  -115.351661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51322    1.38749
  0   299     -0.50362    1.34594
  0   300     -0.45255    1.10509
  0   301     -0.43135    0.99948

  1   298     -0.45909    1.13734
  1   299     -0.43008    0.99316
  1   300     -0.42205    0.95304
  1   301     -0.37916    0.74436


Fermi level: -0.43145

No gap

Forces in eV/Ang:
  0 Pd   -0.01026   -0.00226   -0.00538
  1 Pd   -0.00181    0.01923    0.04306
  2 Pd    0.00674    0.00353    0.02255
  3 Pd   -0.00292   -0.02041   -0.00988
  4 Pd   -0.02072   -0.02456   -0.00738
  5 Pd    0.00557    0.01771   -0.02120
  6 Pd   -0.03906    0.00229   -0.01840
  7 Pd    0.01761   -0.01560   -0.03438
  8 Pd   -0.00514   -0.00770    0.02082
  9 Pd    0.00650    0.00090    0.04000
 10 Pd   -0.00020   -0.00310   -0.01091
 11 Au    0.00645    0.00546   -0.03317
 12 Au   -0.03469    0.01449   -0.03631
 13 Au    0.03119   -0.03649    0.00285
 14 Pd   -0.03198    0.01236   -0.03155
 15 Pd    0.01004    0.01666   -0.02699
 16 Pd   -0.01681    0.00096   -0.03773
 17 Pd    0.00442    0.00129   -0.03909
 18 Pd   -0.01406    0.00191    0.00966
 19 Pd   -0.00022    0.00449    0.00548
 20 Pd    0.01590    0.00649   -0.00471
 21 Pd    0.00095   -0.01394    0.03769
 22 Pd   -0.00843    0.02307    0.02794
 23 Au    0.00013   -0.01677    0.01280
 24 Pd    0.02824   -0.02453   -0.02635
 25 Pd    0.00190   -0.00802   -0.02157
 26 Pd    0.03584   -0.01168    0.03878
 27 Pd   -0.01633    0.01502    0.02847
 28 Au   -0.00298   -0.00191    0.05679
 29 Au    0.00120    0.00476    0.05226
 30 Pd   -0.00716   -0.01063    0.01095
 31 Au   -0.00524   -0.00137   -0.00780
 32 Pd    0.02294   -0.00563   -0.04272
 33 Pd   -0.00842    0.03889    0.00437
 34 Pd    0.01117    0.01059   -0.01937
 35 Pd    0.00356   -0.00160   -0.00828
 36 Pd    0.01407    0.02482   -0.00511
 37 Au    0.00449   -0.02393   -0.01302
 38 Pd   -0.00097   -0.00591    0.03140
 39 Pd    0.00634    0.01206    0.01521

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002194    0.043992    9.986592    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994594    1.973045   10.014607    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988878    2.005270   12.022325    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004488    0.010127   12.017974    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.997818    0.011609   14.042360    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996884    1.989788   14.026438    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.002751    1.997257   16.026606    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994566    0.001695   16.030923    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.008232   -0.020779   17.978332    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.978137    2.023988   17.987702    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.971471    3.966605    9.988138    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.021589    6.044077    9.859541    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.990900    6.017490   11.993189    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.006617    3.995470   11.989208    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.995209    3.999172   14.039559    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.008348    6.028606   14.049728    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999157    6.026578   16.007258    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996914    4.005847   16.002813    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.029104    4.024356   18.002612    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.973868    5.998383   17.984914    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.984269    0.038613    9.999870    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982519    2.032935   10.016290    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.998234    2.004329   12.024043    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.970445    0.011934   11.993745    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.986369    0.000276   14.042449    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.980833    2.004391   14.028855    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.985374    1.998126   16.027698    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.981906    0.006363   16.024414    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.975204   -0.017585   18.105942    ( 0.0000,  0.0000,  0.0000)
  29 Au     1.002773    1.995154   18.130265    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.016339    3.973215   10.000236    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.954997    5.993030    9.860829    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.995115    6.018388   12.001173    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.974113    4.000274   12.015748    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999617    4.011356   14.017662    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.969502    6.022147   14.028995    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.986943    6.024300   16.026194    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.982204    4.009630   16.042858    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.953246    4.023778   18.001763    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.001561    6.032360   18.000657    ( 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 10:07:39  -115.373598  -3.19
iter:   2 10:08:26  -115.365897  -3.96  -3.06
iter:   3 10:09:10  -115.359263c -4.61  -3.25
iter:   4 10:09:55  -115.358261c -5.06  -3.45
iter:   5 10:10:42  -115.357159c -5.09  -3.56
iter:   6 10:11:28  -115.359798c -5.45  -3.70
iter:   7 10:12:13  -115.357030c -5.74  -3.53
iter:   8 10:12:58  -115.357192c -5.94  -3.82
iter:   9 10:13:43  -115.357259c -6.07  -4.02c
iter:  10 10:14:27  -115.357312c -6.46  -4.19c
iter:  11 10:15:12  -115.357228c -6.79  -4.26c
iter:  12 10:15:58  -115.357225c -6.90  -4.36c
iter:  13 10:16:44  -115.357003c -6.73  -4.48c
iter:  14 10:17:28  -115.357138c -7.33  -4.35c
iter:  15 10:18:13  -115.357102c -7.68c -4.75c

Converged after 15 iterations.

Dipole moment: (-7.258813, -3.872244, 0.020440) |e|*Ang

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

Kinetic:       -199.651957
Potential:      +28.003574
External:        +0.000000
XC:             +60.340491
Entropy (-ST):   -2.210218
Local:           -2.944101
--------------------------
Free energy:   -116.462211
Extrapolated:  -115.357102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51596    1.38929
  0   299     -0.50515    1.34246
  0   300     -0.45481    1.10482
  0   301     -0.43321    0.99722

  1   298     -0.46244    1.14240
  1   299     -0.43274    0.99487
  1   300     -0.42363    0.94933
  1   301     -0.38101    0.74215


Fermi level: -0.43377

No gap

Forces in eV/Ang:
  0 Pd   -0.00714   -0.00155   -0.01575
  1 Pd   -0.00268    0.01303    0.02746
  2 Pd   -0.00550   -0.00225   -0.00056
  3 Pd    0.00301   -0.00118   -0.01296
  4 Pd   -0.00680   -0.00720    0.00089
  5 Pd    0.00484   -0.01147    0.00866
  6 Pd    0.01230   -0.01407   -0.01733
  7 Pd   -0.00573    0.01151   -0.02685
  8 Pd   -0.00059    0.00056    0.01863
  9 Pd   -0.00249   -0.00478    0.02075
 10 Pd    0.00191    0.00452   -0.01144
 11 Au    0.00070   -0.00159   -0.00017
 12 Au    0.00844   -0.01356   -0.01444
 13 Au   -0.00573    0.00801    0.01661
 14 Pd   -0.01828    0.01578   -0.03655
 15 Pd    0.00594    0.00168   -0.03765
 16 Pd   -0.00672    0.00108   -0.00193
 17 Pd    0.00166   -0.00167   -0.00018
 18 Pd   -0.01481    0.00353    0.00445
 19 Pd    0.00152    0.00424   -0.00067
 20 Pd    0.01252    0.00353   -0.00745
 21 Pd    0.00086   -0.01596    0.03824
 22 Pd    0.01703   -0.01054    0.00351
 23 Au   -0.01130    0.02477    0.01137
 24 Pd    0.01531   -0.00491   -0.02929
 25 Pd   -0.00660   -0.00749   -0.03421
 26 Pd   -0.00479   -0.00382   -0.00040
 27 Pd    0.00385   -0.00513    0.00923
 28 Au   -0.00567   -0.00320    0.03673
 29 Au    0.00280    0.00652    0.03630
 30 Pd   -0.00001   -0.00022   -0.00855
 31 Au   -0.00410   -0.00386    0.00182
 32 Pd    0.00564   -0.00675   -0.02278
 33 Pd   -0.00585    0.00322   -0.01230
 34 Pd    0.01787    0.01531    0.00188
 35 Pd   -0.00690   -0.00659    0.00809
 36 Pd    0.01559   -0.00624   -0.00324
 37 Au   -0.01270    0.01402   -0.01486
 38 Pd    0.00913    0.00415    0.02722
 39 Pd    0.00033   -0.00633    0.01729

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.321    17.321   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.026    77.026   1.5% ||
Hamiltonian:                                10.659     0.073   0.0% |
 Atomic:                                     1.627     0.905   0.0% |
  XC Correction:                             0.723     0.723   0.0% |
 Calculate atomic Hamiltonians:              5.973     5.973   0.1% |
 Communicate:                                0.046     0.046   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 2.889     2.889   0.1% |
LCAO initialization:                        66.673     0.387   0.0% |
 LCAO eigensolver:                           6.019     0.002   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.356     0.356   0.0% |
  Potential matrix:                          5.523     5.523   0.1% |
  Sum over cells:                            0.052     0.052   0.0% |
 LCAO to grid:                              58.922    58.922   1.1% |
 Set positions (LCAO WFS):                   1.344     0.310   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.728     0.728   0.0% |
  ST tci:                                    0.236     0.236   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.438     0.438   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                4996.401   270.293   5.2% |-|
 Davidson:                                4012.143   768.373  14.8% |-----|
  Apply H:                                 373.060   363.165   7.0% |--|
   HMM T:                                    9.895     9.895   0.2% |
  Subspace diag:                           654.037     0.038   0.0% |
   calc_h_matrix:                          476.130   105.391   2.0% ||
    Apply H:                               370.739   360.760   6.9% |--|
     HMM T:                                  9.979     9.979   0.2% |
   diagonalize:                             11.449    11.449   0.2% |
   rotate_psi:                             166.420   166.420   3.2% ||
  calc. matrices:                         1405.760   633.245  12.2% |----|
   Apply H:                                772.515   752.651  14.5% |-----|
    HMM T:                                  19.863    19.863   0.4% |
  diagonalize:                             469.699   469.699   9.0% |---|
  rotate_psi:                              341.214   341.214   6.6% |--|
 Density:                                  485.671     0.007   0.0% |
  Atomic density matrices:                   1.384     1.384   0.0% |
  Mix:                                     271.079   271.079   5.2% |-|
  Multipole moments:                         0.094     0.094   0.0% |
  Pseudo density:                          213.106   213.100   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              212.999     1.460   0.0% |
  Atomic:                                   33.807    18.781   0.4% |
   XC Correction:                           15.025    15.025   0.3% |
  Calculate atomic Hamiltonians:           118.278   118.278   2.3% ||
  Communicate:                               0.566     0.566   0.0% |
  Poisson:                                   0.836     0.836   0.0% |
  XC 3D grid:                               58.052    58.052   1.1% |
 Orthonormalize:                            15.295     0.003   0.0% |
  calc_s_matrix:                             2.463     2.463   0.0% |
  inverse-cholesky:                          0.227     0.227   0.0% |
  projections:                               8.353     8.353   0.2% |
  rotate_psi_s:                              4.248     4.248   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.147    27.147   0.5% |
-------------------------------------------------------------------
Total:                                              5195.703 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 10:18:29 2023
