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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 10:46:14 2023
Arch:   x86_64
Pid:    74964
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: -9041063.528220

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: 181.88 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 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: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     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     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 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 10:48:39  -153.820570
iter:   2 10:49:30  -143.969172  -1.25  -1.20
iter:   3 10:50:22  -150.263984  -1.47  -1.27
iter:   4 10:51:13  -144.323368  -1.30  -1.24
iter:   5 10:52:06  -133.417313  -0.65  -1.29
iter:   6 10:52:55  -126.074584  -1.53  -1.62
iter:   7 10:53:46  -120.233364  -1.81  -1.76
iter:   8 10:54:38  -118.578556  -1.91  -1.83
iter:   9 10:55:30  -118.412337  -2.36  -2.01
iter:  10 10:56:31  -118.588464c -2.85  -2.13
iter:  11 10:57:37  -118.884557  -3.04  -2.16
iter:  12 10:58:40  -118.342708  -2.83  -2.13
iter:  13 10:59:34  -118.021598  -3.07  -2.28
iter:  14 11:00:28  -117.953389  -3.28  -2.51
iter:  15 11:01:26  -117.932920c -3.74  -2.71
iter:  16 11:02:20  -117.921102c -4.29  -2.81
iter:  17 11:03:13  -117.933674c -4.02  -2.92
iter:  18 11:04:07  -117.919657c -4.32  -2.88
iter:  19 11:05:00  -117.912702c -4.92  -3.08
iter:  20 11:05:50  -117.911477c -5.00  -3.31
iter:  21 11:06:44  -117.911519c -5.29  -3.37
iter:  22 11:07:36  -117.911642c -5.53  -3.45
iter:  23 11:08:29  -117.911100c -5.74  -3.51
iter:  24 11:09:20  -117.910745c -5.80  -3.79
iter:  25 11:10:15  -117.910957c -6.41  -4.10c
iter:  26 11:11:07  -117.910614c -6.61  -3.95
iter:  27 11:11:58  -117.910597c -6.95  -4.15c
iter:  28 11:12:52  -117.910614c -6.94  -4.36c
iter:  29 11:13:45  -117.910626c -7.33  -4.52c
iter:  30 11:14:37  -117.910641c -7.85c -4.59c

Converged after 30 iterations.

Dipole moment: (-6.544683, 0.184896, 0.065047) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -193.684818
Potential:      +21.620981
External:        +0.000000
XC:             +58.073983
Entropy (-ST):   -2.217185
Local:           -2.812195
--------------------------
Free energy:   -119.019233
Extrapolated:  -117.910641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.40562    1.47388
  0   304     -0.37705    1.35591
  0   305     -0.34845    1.22529
  0   306     -0.30564    1.01515

  1   303     -0.33558    1.16340
  1   304     -0.29814    0.97765
  1   305     -0.27565    0.86599
  1   306     -0.25253    0.75470


Fermi level: -0.30261

No gap

Forces in eV/Ang:
  0 Pd    0.07580    0.04221   -0.02897
  1 Au   -0.00308   -0.01213   -0.27395
  2 Pd    0.00701   -0.00410    0.24155
  3 Pd    0.12382    0.08071   -0.04329
  4 Pd   -0.00089    0.42362    0.17299
  5 Pd   -0.00758   -0.10660   -0.15758
  6 Pd    0.01002   -0.15584   -0.08749
  7 Pd    0.00057    0.09217    0.31299
  8 Pd    0.07230   -0.07290   -0.21629
  9 Pd   -0.00008   -0.25729    0.08293
 10 Pd    0.06885   -0.04304   -0.01921
 11 Pd    0.12818    0.00307    0.08921
 12 Au    0.20816    0.00349   -0.26881
 13 Pd    0.12523   -0.08582   -0.11402
 14 Pd   -0.12589   -0.41524    0.02313
 15 Au    0.17161    0.16160    0.00701
 16 Pd   -0.15244    0.16924    0.31155
 17 Au   -0.00428   -0.14291    0.15073
 18 Pd   -0.18088    0.06418    0.10863
 19 Pd    0.00084    0.24044    0.13302
 20 Au   -0.00032    0.00699   -0.53586
 21 Pd   -0.08424   -0.08977    0.09527
 22 Au    0.00945    0.00372   -0.31732
 23 Pd   -0.00730   -0.00485    0.23367
 24 Pd   -0.11846    0.23416    0.08300
 25 Pd    0.00272    0.28386    0.03370
 26 Pd    0.00599    0.00157    0.03471
 27 Pd   -0.01218   -0.15936   -0.11819
 28 Pd    0.00280   -0.04357    0.04543
 29 Pd   -0.06942   -0.08134   -0.21059
 30 Au    0.00168   -0.01271    0.28448
 31 Pd   -0.07605    0.09018    0.10776
 32 Au   -0.17968   -0.00562   -0.50263
 33 Pd   -0.16227    0.00347   -0.16709
 34 Pd   -0.11746   -0.22798    0.07785
 35 Pd    0.13102   -0.27621   -0.11329
 36 Au   -0.16793   -0.00119    0.18607
 37 Pd    0.14989    0.17259    0.27341
 38 Pd    0.00577    0.04977    0.17724
 39 Pd    0.18031    0.07024    0.11170
 40 Pd   -0.00095    0.00013   -0.20051

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995789    0.004221    9.997103    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993349    2.004235    9.972605    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988910    2.005037   12.029603    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006039    0.008071   12.001118    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988120    0.042362   14.028194    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992898    1.994787   13.995137    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989211    1.989864   16.007593    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993713    0.009217   16.047641    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.995439   -0.007290   18.000160    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993649    1.979719   18.030082    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.995094    4.006591    9.998079    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006475    6.016649   10.008921    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.009026    6.016691   11.978567    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006180    4.002313   11.994046    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975620    3.969370   14.013208    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.010817    6.032502   14.011595    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.972965    6.033266   16.047497    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993229    3.996603   16.031415    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.970121    4.017313   18.032653    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993741    6.040386   18.035092    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993625    4.011593   19.973651    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990680   -0.008977   10.009527    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.983707    2.005819    9.968268    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998374    2.004962   12.028814    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970916    0.023416   12.013748    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999376    0.028386   14.014265    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983361    2.005604   14.014366    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997886    1.989511   16.004523    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983041   -0.004357   16.020885    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.992162   -0.008134   18.000731    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982930    2.004176   18.050238    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.991499    4.019913   10.010776    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.964794    6.015780    9.949737    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.982877    6.016689   11.988738    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.971016    3.988097   12.013233    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.012206    3.983274   13.999566    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.965969    6.016223   14.029502    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.014093    6.033601   16.043683    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983339    4.015872   16.034066    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.017135    4.017919   18.032960    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982667    6.016355   18.001739    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:15:46  -125.604960  -1.60
iter:   2 11:16:38  -170.085533  -1.12  -1.79
iter:   3 11:17:32  -123.106519  -1.72  -1.38
iter:   4 11:18:22  -118.580172  -2.20  -1.95
iter:   5 11:19:15  -118.238427  -2.93  -2.43
iter:   6 11:20:07  -118.125227  -3.02  -2.59
iter:   7 11:21:00  -118.121595c -3.83  -2.78
iter:   8 11:21:52  -118.139005c -3.94  -2.78
iter:   9 11:22:44  -118.092313c -3.95  -2.75
iter:  10 11:23:36  -118.090188c -4.58  -3.06
iter:  11 11:24:29  -118.088030c -5.04  -3.12
iter:  12 11:25:21  -118.085326c -4.58  -3.19
iter:  13 11:26:14  -118.086855c -4.90  -3.42
iter:  14 11:27:07  -118.090559c -5.20  -3.43
iter:  15 11:28:00  -118.086068c -5.45  -3.31
iter:  16 11:28:53  -118.085781c -5.56  -3.65
iter:  17 11:29:47  -118.085598c -5.70  -3.80
iter:  18 11:30:40  -118.085079c -5.74  -3.79
iter:  19 11:31:33  -118.084918c -6.14  -3.99
iter:  20 11:32:27  -118.084857c -6.39  -4.16c
iter:  21 11:33:20  -118.085017c -6.85  -4.32c
iter:  22 11:34:14  -118.084919c -6.85  -4.19c
iter:  23 11:35:08  -118.084949c -7.18  -4.53c
iter:  24 11:36:01  -118.084966c -7.28  -4.56c
iter:  25 11:36:54  -118.084987c -7.57c -4.66c

Converged after 25 iterations.

Dipole moment: (-7.084376, -3.842782, 0.069797) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -200.343119
Potential:      +27.418977
External:        +0.000000
XC:             +58.779938
Entropy (-ST):   -2.217390
Local:           -2.832088
--------------------------
Free energy:   -119.193682
Extrapolated:  -118.084987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.40710    1.46080
  0   304     -0.37729    1.33573
  0   305     -0.35117    1.21528
  0   306     -0.31593    1.04248

  1   303     -0.32910    1.10793
  1   304     -0.30124    0.96904
  1   305     -0.27615    0.84488
  1   306     -0.26124    0.77307


Fermi level: -0.30743

No gap

Forces in eV/Ang:
  0 Pd    0.00201    0.05231    0.00667
  1 Au    0.01347   -0.01587   -0.15654
  2 Pd    0.01059   -0.01819   -0.06939
  3 Pd    0.01069    0.08211   -0.02698
  4 Pd    0.00212   -0.03073    0.02092
  5 Pd    0.02177   -0.00270   -0.00197
  6 Pd   -0.03887    0.00026    0.10431
  7 Pd    0.00996   -0.00902    0.05208
  8 Pd   -0.01444    0.01386   -0.03241
  9 Pd    0.00456   -0.14060    0.06099
 10 Pd   -0.00466   -0.05338    0.00969
 11 Pd    0.08573    0.00938   -0.04473
 12 Au   -0.14080    0.01288    0.05875
 13 Pd    0.01143   -0.06632    0.00261
 14 Pd    0.00986    0.03473    0.03754
 15 Au   -0.02686   -0.01643    0.15501
 16 Pd    0.06625   -0.00907   -0.02652
 17 Au    0.01335    0.04221    0.05466
 18 Pd   -0.12448   -0.00455    0.02460
 19 Pd    0.00517    0.12870    0.06283
 20 Au    0.00048   -0.00469   -0.33897
 21 Pd   -0.02658    0.01651    0.04036
 22 Au   -0.01138   -0.00135   -0.16984
 23 Pd   -0.00899   -0.01769   -0.07506
 24 Pd    0.01164   -0.04124   -0.02704
 25 Pd    0.00042    0.05626    0.05219
 26 Pd   -0.02331   -0.00548    0.12500
 27 Pd    0.03884   -0.00358    0.03808
 28 Pd   -0.00916    0.09511    0.04129
 29 Pd    0.01780    0.00700   -0.03433
 30 Au   -0.00577   -0.05694    0.15153
 31 Pd   -0.01923   -0.01656    0.04332
 32 Au   -0.03857    0.00064   -0.19198
 33 Pd    0.07759    0.01233   -0.00090
 34 Pd    0.01476    0.04068   -0.06799
 35 Pd   -0.02313   -0.04076    0.07235
 36 Au    0.06099    0.00432   -0.11097
 37 Pd   -0.07073   -0.00999    0.05313
 38 Pd   -0.00874   -0.07451    0.09863
 39 Pd    0.12297    0.00046    0.01958
 40 Pd   -0.00648    0.02990    0.00405

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997594    0.011194    9.997280    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.994855    2.002133    9.948680    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990291    2.002832   12.026520    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009851    0.019315   11.997076    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988349    0.047558   14.034218    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995280    1.992263   13.991642    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984888    1.986664   16.017939    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994886    0.010076   16.060198    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.995253   -0.007185   17.991900    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994179    1.957997   18.038910    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.995977    3.999476    9.998811    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.019124    6.017806   10.005557    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.996926    6.018265   11.979844    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010108    3.992803   11.991988    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974160    3.964813   14.018063    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.011243    6.033935   14.029810    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977528    6.035716   16.050863    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994696    3.998562   16.040910    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.951862    4.018113   18.037772    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994360    6.060370   18.045173    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993674    4.011191   19.923033    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985835   -0.008913   10.016206    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982577    2.005739    9.941894    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997175    2.002800   12.024907    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969818    0.023462   12.012316    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999481    0.040827   14.021047    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980768    2.004998   14.029656    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002160    1.985792   16.006513    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982031    0.005827   16.026640    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.992799   -0.009004   17.992365    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982292    1.997275   18.073797    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987681    4.019852   10.018058    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.956575    6.015738    9.916943    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988559    6.018198   11.985171    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.970302    3.988114   12.006921    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.012225    3.972798   14.005651    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.969598    6.016702   14.020423    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.008954    6.036013   16.055542    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982439    4.008218   16.049237    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.035206    4.019428   18.037557    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981892    6.019843   17.998055    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:38:16  -121.761284  -2.21
iter:   2 11:39:09  -153.301472  -1.36  -1.93
iter:   3 11:40:02  -121.442617  -1.96  -1.47
iter:   4 11:40:54  -118.383678  -2.45  -2.07
iter:   5 11:41:46  -118.181059  -3.21  -2.61
iter:   6 11:42:38  -118.177292c -3.71  -2.85
iter:   7 11:43:31  -118.145434c -4.27  -2.87
iter:   8 11:44:23  -118.139305c -4.47  -3.05
iter:   9 11:45:17  -118.135341c -4.60  -3.15
iter:  10 11:46:10  -118.133737c -5.01  -3.33
iter:  11 11:47:06  -118.133001c -5.50  -3.44
iter:  12 11:48:01  -118.132595c -5.18  -3.56
iter:  13 11:48:56  -118.133849c -5.67  -3.78
iter:  14 11:49:51  -118.132960c -5.79  -3.66
iter:  15 11:50:44  -118.132455c -5.98  -3.64
iter:  16 11:51:38  -118.132426c -6.28  -3.96
iter:  17 11:52:33  -118.132350c -6.43  -4.17c
iter:  18 11:53:29  -118.132244c -6.68  -4.21c
iter:  19 11:54:23  -118.132177c -6.86  -4.48c
iter:  20 11:55:18  -118.132178c -7.33  -4.65c
iter:  21 11:56:11  -118.132237c -7.50c -4.69c

Converged after 21 iterations.

Dipole moment: (-7.088978, -5.964195, 0.070853) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -202.624807
Potential:      +29.254309
External:        +0.000000
XC:             +59.171508
Entropy (-ST):   -2.212088
Local:           -2.827202
--------------------------
Free energy:   -119.238281
Extrapolated:  -118.132237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.40769    1.44372
  0   304     -0.38199    1.33493
  0   305     -0.35782    1.22365
  0   306     -0.32213    1.04902

  1   303     -0.32679    1.07223
  1   304     -0.30333    0.95507
  1   305     -0.27846    0.83232
  1   306     -0.26722    0.77824


Fermi level: -0.31232

No gap

Forces in eV/Ang:
  0 Pd   -0.01611    0.00086    0.01376
  1 Au    0.01246    0.00315   -0.10938
  2 Pd   -0.03602   -0.00279   -0.06504
  3 Pd   -0.04002   -0.04106    0.02574
  4 Pd    0.01336   -0.05253   -0.00860
  5 Pd   -0.02087    0.02841    0.07217
  6 Pd    0.01698    0.05401    0.08688
  7 Pd   -0.00041    0.01531   -0.05020
  8 Pd   -0.04803    0.00749    0.04506
  9 Pd    0.01199   -0.06629    0.00012
 10 Pd   -0.00530   -0.00474    0.02218
 11 Pd   -0.00672    0.00209    0.02012
 12 Au    0.00807    0.00439   -0.00595
 13 Pd   -0.04114    0.03103    0.03323
 14 Pd    0.02129    0.04347    0.02777
 15 Au   -0.01334   -0.00875   -0.03694
 16 Pd    0.00417   -0.03954   -0.04619
 17 Au   -0.00381   -0.02809    0.11448
 18 Pd   -0.08051   -0.00512   -0.02453
 19 Pd   -0.00888    0.07580    0.02030
 20 Au    0.00038   -0.00896   -0.14649
 21 Pd    0.01352    0.03362   -0.00544
 22 Au   -0.02291   -0.00771   -0.07484
 23 Pd    0.05169    0.00093   -0.08966
 24 Pd    0.01854   -0.00123   -0.05987
 25 Pd    0.00231   -0.05920    0.01867
 26 Pd    0.01890    0.01933    0.00734
 27 Pd   -0.01548    0.05342    0.10494
 28 Pd   -0.00139   -0.00927   -0.00221
 29 Pd    0.04997    0.02573    0.05185
 30 Au   -0.01348   -0.06021    0.13307
 31 Pd    0.00259   -0.03755    0.00242
 32 Au    0.01758    0.00597   -0.08932
 33 Pd    0.02653    0.00579    0.07923
 34 Pd    0.01825   -0.00202   -0.06035
 35 Pd   -0.00728    0.04755    0.05405
 36 Au   -0.01451   -0.01176    0.04558
 37 Pd    0.01324   -0.03811   -0.04796
 38 Pd   -0.00375   -0.00161    0.00242
 39 Pd    0.07922   -0.02237   -0.02006
 40 Pd    0.00782    0.05252    0.02406

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996872    0.014866    9.999005    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.997243    2.001506    9.920088    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985973    2.001407   12.018312    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007159    0.019450   11.998423    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990302    0.046528   14.037353    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993387    1.994083   13.998635    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985381    1.991281   16.033902    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995367    0.013446   16.061805    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989160   -0.006770   17.992421    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996086    1.936552   18.043697    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996277    3.995193   10.002049    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.025111    6.018650   10.007654    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.994487    6.019621   11.977109    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007326    3.992013   11.994621    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975294    3.964951   14.024340    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.011168    6.034863   14.032997    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.978766    6.032894   16.048847    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994792    3.994223   16.062528    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.930715    4.018357   18.037687    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993414    6.082195   18.053797    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993747    4.009827   19.874757    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.984740   -0.005039   10.019358    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.978965    2.004666    9.916595    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.003751    2.001904   12.012829    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970802    0.025477   12.004109    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999874    0.040861   14.027030    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982276    2.007426   14.037931    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001834    1.990061   16.020914    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981406    0.008753   16.029361    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999395   -0.006572   17.993834    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.980145    1.985656   18.105614    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.985606    4.015436   10.022694    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.953631    6.016498    9.885005    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.993324    6.019720   11.993025    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.971431    3.985732   11.996388    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.012433    3.972106   14.014878    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.967673    6.015274   14.024365    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.009851    6.033404   16.056779    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981564    4.004983   16.058091    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.056083    4.017651   18.037885    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982618    6.028730   17.997876    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:57:35  -120.187432  -2.35
iter:   2 11:58:30  -140.890506  -1.59  -2.05
iter:   3 11:59:26  -120.015502  -2.14  -1.58
iter:   4 12:00:21  -118.269885  -2.68  -2.19
iter:   5 12:01:16  -118.186189  -3.47  -2.76
iter:   6 12:02:10  -118.193617c -4.00  -2.94
iter:   7 12:03:04  -118.166056c -4.57  -2.95
iter:   8 12:03:59  -118.163762c -4.52  -3.19
iter:   9 12:04:53  -118.161142c -4.86  -3.25
iter:  10 12:05:48  -118.160299c -5.44  -3.46
iter:  11 12:06:42  -118.159942c -5.31  -3.58
iter:  12 12:07:36  -118.160188c -5.59  -3.79
iter:  13 12:08:31  -118.160527c -5.73  -3.64
iter:  14 12:09:25  -118.159682c -6.24  -3.77
iter:  15 12:10:20  -118.159499c -6.20  -3.91
iter:  16 12:11:14  -118.159587c -6.44  -4.16c
iter:  17 12:12:08  -118.159441c -6.39  -4.13c
iter:  18 12:13:03  -118.159391c -6.84  -4.29c
iter:  19 12:13:52  -118.159365c -7.23  -4.55c
iter:  20 12:14:38  -118.159374c -7.42c -4.73c

Converged after 20 iterations.

Dipole moment: (-6.838110, -6.774390, 0.070843) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -205.215516
Potential:      +31.365288
External:        +0.000000
XC:             +59.622132
Entropy (-ST):   -2.206048
Local:           -2.828254
--------------------------
Free energy:   -119.262398
Extrapolated:  -118.159374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.41228    1.43493
  0   304     -0.38907    1.33632
  0   305     -0.36692    1.23472
  0   306     -0.32969    1.05296

  1   303     -0.32748    1.04196
  1   304     -0.30758    0.94253
  1   305     -0.28360    0.82439
  1   306     -0.27400    0.77832


Fermi level: -0.31908

No gap

Forces in eV/Ang:
  0 Pd   -0.00928   -0.01661   -0.01238
  1 Au   -0.00332    0.00460   -0.00510
  2 Pd   -0.00442    0.00727   -0.02843
  3 Pd   -0.01637    0.00690    0.01252
  4 Pd   -0.01802   -0.01596   -0.01857
  5 Pd    0.00066    0.03432    0.02937
  6 Pd   -0.01968    0.01947    0.03533
  7 Pd   -0.00124   -0.01396   -0.07019
  8 Pd   -0.04226   -0.00807    0.05717
  9 Pd    0.00360   -0.03323   -0.00160
 10 Pd   -0.00017    0.01507   -0.00310
 11 Pd   -0.02272   -0.00356    0.03080
 12 Au   -0.02245   -0.01055   -0.01116
 13 Pd   -0.01938   -0.00365    0.01982
 14 Pd    0.01637    0.03073    0.00043
 15 Au   -0.01119   -0.04854   -0.02942
 16 Pd    0.00940   -0.02356   -0.02482
 17 Au   -0.00388    0.03053    0.07351
 18 Pd   -0.04857    0.00315   -0.02119
 19 Pd   -0.00296    0.03900   -0.04683
 20 Au   -0.00069   -0.01224    0.01205
 21 Pd    0.01230   -0.00064   -0.02493
 22 Au   -0.00209   -0.00314   -0.03570
 23 Pd   -0.00726    0.00840    0.00014
 24 Pd    0.01773   -0.01883   -0.02492
 25 Pd    0.00991   -0.01025   -0.01645
 26 Pd    0.01229    0.00540   -0.04166
 27 Pd    0.01580    0.02324    0.05449
 28 Pd    0.01140    0.00340   -0.02050
 29 Pd    0.03845   -0.00437    0.06544
 30 Au    0.00281   -0.03753    0.06898
 31 Pd    0.00285    0.00059   -0.01761
 32 Au    0.01803   -0.00043    0.01855
 33 Pd    0.03150   -0.00736    0.02005
 34 Pd    0.01659    0.02148   -0.01262
 35 Pd   -0.01834    0.01950    0.00374
 36 Au    0.01856   -0.01164    0.00854
 37 Pd   -0.01445   -0.02347   -0.02862
 38 Pd    0.00785   -0.00961   -0.03202
 39 Pd    0.04368   -0.00204   -0.01582
 40 Pd    0.00775    0.04690    0.03363

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995904    0.014288    9.997675    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.997440    2.001724    9.910430    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.984702    2.001824   12.013241    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005211    0.021805   11.999779    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988356    0.045881   14.036644    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993335    1.998389   14.003088    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.982462    1.994003   16.042601    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995429    0.012621   16.055107    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982582   -0.007918   17.998555    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996994    1.924919   18.045610    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996587    3.995430   10.002318    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.025032    6.018485   10.011964    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.990285    6.018691   11.974556    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004983    3.990127   11.997224    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977181    3.967443   14.026233    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.010174    6.029268   14.031776    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.980348    6.029948   16.046360    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994451    3.997198   16.077866    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.917707    4.019069   18.035731    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992908    6.094427   18.050823    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993676    4.007929   19.859855    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985390   -0.004573   10.017692    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.977874    2.004042    9.903213    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.003963    2.002578   12.010614    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972895    0.024019   11.999271    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.001267    0.041602   14.026892    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983918    2.008554   14.035878    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004267    1.993139   16.030824    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982670    0.010773   16.027962    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.005630   -0.006961   18.001241    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.980019    1.977652   18.124258    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.984957    4.014858   10.022379    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.954052    6.016574    9.876226    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998594    6.019232   11.996399    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973447    3.987487   11.992153    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010412    3.972676   14.017576    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.969681    6.013516   14.025759    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.007965    6.030517   16.055266    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982333    4.002379   16.057766    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.068377    4.017373   18.036664    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983690    6.037013   18.001326    ( 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 12:15:58  -118.328364  -2.92
iter:   2 12:16:51  -120.053282  -2.82  -2.62
iter:   3 12:17:46  -118.260743  -3.11  -2.09
iter:   4 12:18:39  -118.174191  -4.04  -2.77
iter:   5 12:19:32  -118.171973c -4.66  -3.31
iter:   6 12:20:26  -118.168663c -4.84  -3.33
iter:   7 12:21:19  -118.168594c -5.17  -3.60
iter:   8 12:22:05  -118.168398c -5.71  -3.67
iter:   9 12:22:53  -118.168436c -5.84  -3.82
iter:  10 12:23:45  -118.168700c -5.92  -3.98
iter:  11 12:24:40  -118.168265c -6.21  -3.68
iter:  12 12:25:34  -118.168129c -6.66  -4.14c
iter:  13 12:26:28  -118.168080c -6.76  -4.21c
iter:  14 12:27:22  -118.168094c -6.62  -4.39c
iter:  15 12:28:15  -118.168096c -7.27  -4.61c
iter:  16 12:29:05  -118.168102c -7.61c -4.71c

Converged after 16 iterations.

Dipole moment: (-6.505214, -6.800125, 0.068253) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -206.963229
Potential:      +32.817731
External:        +0.000000
XC:             +59.904303
Entropy (-ST):   -2.202432
Local:           -2.825690
--------------------------
Free energy:   -119.269317
Extrapolated:  -118.168102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.41631    1.43582
  0   304     -0.39432    1.34269
  0   305     -0.37163    1.23894
  0   306     -0.33380    1.05446

  1   303     -0.32937    1.03237
  1   304     -0.31097    0.94046
  1   305     -0.28767    0.82569
  1   306     -0.27761    0.77737


Fermi level: -0.32290

No gap

Forces in eV/Ang:
  0 Pd    0.00100   -0.01135   -0.02000
  1 Au   -0.00410    0.00284    0.02744
  2 Pd    0.00020    0.00887   -0.00666
  3 Pd   -0.00225    0.00114    0.00881
  4 Pd   -0.00200    0.00520   -0.01587
  5 Pd   -0.00615    0.02118    0.02907
  6 Pd   -0.00793   -0.00574   -0.00328
  7 Pd   -0.00210   -0.00028   -0.02850
  8 Pd   -0.00984   -0.01436    0.02800
  9 Pd   -0.00399   -0.01244   -0.00438
 10 Pd    0.00311    0.00811   -0.02029
 11 Pd   -0.01545   -0.00313    0.03081
 12 Au    0.00301   -0.00015    0.00230
 13 Pd   -0.00147   -0.00569   -0.00563
 14 Pd    0.01113   -0.00501   -0.00040
 15 Au   -0.00563   -0.01835   -0.03338
 16 Pd   -0.00952    0.01110    0.00244
 17 Au   -0.00418   -0.00156    0.03115
 18 Pd   -0.00870    0.00818    0.01355
 19 Pd   -0.00177   -0.00173   -0.02095
 20 Au   -0.00290    0.00103    0.01246
 21 Pd    0.00287   -0.00712   -0.01245
 22 Au   -0.00008    0.00346    0.00145
 23 Pd   -0.00327    0.00780    0.00604
 24 Pd   -0.00015    0.00291   -0.00920
 25 Pd    0.00554   -0.00223   -0.01424
 26 Pd    0.00161    0.00541   -0.03712
 27 Pd    0.01559   -0.00601    0.00788
 28 Pd   -0.00126   -0.00077   -0.00899
 29 Pd    0.01152   -0.01967    0.02847
 30 Au    0.00586   -0.01361    0.03391
 31 Pd    0.00065    0.00675   -0.01274
 32 Au    0.00715   -0.00357    0.03337
 33 Pd    0.00139   -0.00246   -0.00675
 34 Pd   -0.00190   -0.00554    0.00310
 35 Pd   -0.00303   -0.00013   -0.00229
 36 Au    0.00393   -0.00211    0.00860
 37 Pd    0.01397    0.01215   -0.01011
 38 Pd    0.00113   -0.00071   -0.02378
 39 Pd    0.01203    0.01042    0.01250
 40 Pd    0.00121    0.02139    0.01124

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.791    16.791   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     87.048    87.048   1.4% ||
Hamiltonian:                                12.650     0.069   0.0% |
 Atomic:                                     2.803     1.911   0.0% |
  XC Correction:                             0.892     0.892   0.0% |
 Calculate atomic Hamiltonians:              6.706     6.706   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 3.019     3.019   0.0% |
LCAO initialization:                        82.214     0.404   0.0% |
 LCAO eigensolver:                           6.886     0.004   0.0% |
  Calculate projections:                     0.049     0.049   0.0% |
  DenseAtomicCorrection:                     0.045     0.045   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           0.522     0.522   0.0% |
  Potential matrix:                          6.193     6.193   0.1% |
  Sum over cells:                            0.057     0.057   0.0% |
 LCAO to grid:                              73.397    73.397   1.2% |
 Set positions (LCAO WFS):                   1.528     0.336   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.835     0.835   0.0% |
  ST tci:                                    0.279     0.279   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.908     0.908   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                5955.457   259.020   4.2% |-|
 Davidson:                                4944.646   853.015  13.8% |-----|
  Apply H:                                 540.302   527.043   8.5% |--|
   HMM T:                                   13.259    13.259   0.2% |
  Subspace diag:                           847.151     0.041   0.0% |
   calc_h_matrix:                          640.364   125.516   2.0% ||
    Apply H:                               514.848   501.253   8.1% |--|
     HMM T:                                 13.595    13.595   0.2% |
   diagonalize:                             15.642    15.642   0.3% |
   rotate_psi:                             191.104   191.104   3.1% ||
  calc. matrices:                         1803.907   768.225  12.4% |----|
   Apply H:                               1035.682  1010.139  16.3% |------|
    HMM T:                                  25.543    25.543   0.4% |
  diagonalize:                             561.479   561.479   9.1% |---|
  rotate_psi:                              338.793   338.793   5.5% |-|
 Density:                                  456.644     0.008   0.0% |
  Atomic density matrices:                   2.745     2.745   0.0% |
  Mix:                                     184.501   184.501   3.0% ||
  Multipole moments:                         0.124     0.124   0.0% |
  Pseudo density:                          269.266   269.258   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              278.187     1.474   0.0% |
  Atomic:                                   71.090    52.793   0.9% |
   XC Correction:                           18.297    18.297   0.3% |
  Calculate atomic Hamiltonians:           139.558   139.558   2.3% ||
  Communicate:                               0.038     0.038   0.0% |
  Poisson:                                   1.001     1.001   0.0% |
  XC 3D grid:                               65.026    65.026   1.1% |
 Orthonormalize:                            16.960     0.003   0.0% |
  calc_s_matrix:                             2.530     2.530   0.0% |
  inverse-cholesky:                          0.299     0.299   0.0% |
  projections:                               9.593     9.593   0.2% |
  rotate_psi_s:                              4.535     4.535   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.020    33.020   0.5% |
-------------------------------------------------------------------
Total:                                              6188.125 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:29:22 2023
