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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 10:55:01 2023
Arch:   x86_64
Pid:    68681
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: 182.54 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        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd 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 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 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 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 Au     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 Au     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 Pd     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 Pd     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 Pd     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 10:57:31  -152.624481
iter:   2 10:58:32  -142.762996  -1.25  -1.20
iter:   3 10:59:24  -141.113772  -1.55  -1.27
iter:   4 11:00:11  -172.259371  -0.92  -1.28
iter:   5 11:00:56  -141.232825  -0.58  -1.23
iter:   6 11:01:44  -125.368326  -1.64  -1.66
iter:   7 11:02:22  -120.113916  -1.62  -1.78
iter:   8 11:03:04  -121.305989  -2.17  -1.81
iter:   9 11:04:01  -118.268088  -2.08  -1.90
iter:  10 11:04:45  -117.864319  -2.60  -2.09
iter:  11 11:05:33  -117.716543  -2.84  -2.14
iter:  12 11:06:19  -117.881363c -3.16  -2.23
iter:  13 11:07:10  -117.955489c -3.02  -2.26
iter:  14 11:07:55  -117.575010  -3.22  -2.33
iter:  15 11:08:32  -117.522221  -3.90  -2.51
iter:  16 11:09:23  -117.476327c -3.56  -2.66
iter:  17 11:10:02  -117.467259c -3.86  -2.88
iter:  18 11:10:49  -117.460644c -4.25  -3.03
iter:  19 11:11:38  -117.461341c -4.74  -3.24
iter:  20 11:12:20  -117.459621c -5.04  -3.26
iter:  21 11:12:58  -117.458228c -5.29  -3.37
iter:  22 11:13:41  -117.458144c -5.75  -3.55
iter:  23 11:14:37  -117.457931c -5.98  -3.61
iter:  24 11:15:05  -117.457939c -5.74  -3.67
iter:  25 11:17:51  -117.457945c -5.99  -3.75
iter:  26 11:19:12  -117.458439c -6.26  -3.82
iter:  27 11:21:49  -117.457981c -6.30  -3.69
iter:  28 11:22:49  -117.457899c -6.32  -3.94
iter:  29 11:24:02  -117.457912c -7.13  -4.09c
iter:  30 11:25:17  -117.457842c -6.71  -4.16c
iter:  31 11:26:36  -117.457818c -6.95  -4.26c
iter:  32 11:27:19  -117.457845c -7.33  -4.34c
iter:  33 11:28:15  -117.457798c -7.27  -4.28c
iter:  34 11:29:11  -117.457796c -7.29  -4.37c
iter:  35 11:29:54  -117.457770c -7.59c -4.46c

Converged after 35 iterations.

Dipole moment: (-4.460920, 0.191092, 0.070159) |e|*Ang

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

Kinetic:       -188.372871
Potential:      +17.981628
External:        +0.000000
XC:             +56.854466
Entropy (-ST):   -2.180042
Local:           -2.830972
--------------------------
Free energy:   -118.547791
Extrapolated:  -117.457770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34788    1.41825
  0   304     -0.32541    1.32140
  0   305     -0.30581    1.23097
  0   306     -0.27548    1.08335

  1   303     -0.30358    1.22037
  1   304     -0.29432    1.17594
  1   305     -0.27036    1.05789
  1   306     -0.24536    0.93308


Fermi level: -0.25877

No gap

Forces in eV/Ang:
  0 Pd    0.01609   -0.04843    0.02233
  1 Au   -0.00952   -0.19723   -0.46637
  2 Pd   -0.14218   -0.11394    0.18720
  3 Pd    0.11531   -0.04470    0.01807
  4 Pd   -0.12237    0.27578   -0.13792
  5 Pd   -0.00623   -0.16032   -0.08534
  6 Pd   -0.28434   -0.03203    0.05291
  7 Au    0.16891    0.33897    0.04060
  8 Pd   -0.24294    0.24644    0.05742
  9 Pd   -0.00679   -0.12182    0.22333
 10 Pd   -0.12708    0.03230   -0.09631
 11 Pd    0.13632    0.14257   -0.00430
 12 Au   -0.17203    0.17155   -0.14380
 13 Au    0.16883    0.04715    0.00206
 14 Pd   -0.25052   -0.25835    0.00712
 15 Pd    0.24366    0.12810   -0.17546
 16 Au   -0.57587    0.01963   -0.05174
 17 Au    0.16900   -0.37500   -0.17595
 18 Pd   -0.33286   -0.22575    0.24741
 19 Au    0.17690    0.27540    0.93328
 20 Au   -0.00854   -0.09707   -0.44458
 21 Pd   -0.01999   -0.19600    0.14471
 22 Au    0.01114    0.01466   -0.33564
 23 Pd    0.14253   -0.11233    0.20455
 24 Pd   -0.11330   -0.04845    0.05926
 25 Pd    0.12877    0.00269   -0.13712
 26 Pd    0.00788    0.00317    0.05980
 27 Pd    0.28073   -0.03313    0.01524
 28 Pd   -0.11488    0.10667    0.04113
 29 Pd    0.24537    0.10502   -0.07630
 30 Pd    0.00709   -0.02028   -0.24987
 31 Pd    0.13043    0.17556    0.02360
 32 Pd   -0.13652   -0.00993    0.10702
 33 Pd    0.12182    0.12554   -0.06093
 34 Pd   -0.11921    0.04490    0.06645
 35 Pd    0.26499    0.00412    0.00895
 36 Pd   -0.25832   -0.00829   -0.00634
 37 Pd    0.42875    0.04113   -0.07052
 38 Pd   -0.11984   -0.11617    0.19004
 39 Pd    0.35420   -0.10677    0.10439
 40 Pd   -0.14378    0.02301   -0.11486

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989818   -0.004843   10.002233    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992705    1.985725    9.953363    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.973991    1.994053   12.024167    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005188   -0.004470   12.007255    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975972    0.027578   13.997103    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993033    1.989415   14.002361    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.959775    2.002245   16.021633    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.010548    0.033897   16.020402    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.963915    0.024644   18.027532    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992978    1.993265   18.044122    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.975501    4.014125    9.990369    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007288    6.030599    9.999570    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.971006    6.033497   11.991068    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.010539    4.015609   12.005654    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.963158    3.985060   14.011607    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.018022    6.029153   13.993348    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.930622    6.018305   16.011168    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.010557    3.973395   15.998747    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.954923    3.988319   18.046530    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.011347    6.043882   18.115118    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992803    4.001188   19.982779    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.997105   -0.019600   10.014471    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.983876    2.006914    9.966436    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.013357    1.994214   12.025902    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971431   -0.004845   12.011373    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011981    0.000269   13.997183    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983550    2.005764   14.016874    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.027177    2.002134   16.017866    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971274    0.010667   16.020455    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.023640    0.010502   18.014160    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983470    2.003419   17.996803    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.012147    4.028451   10.002360    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969110    6.015349   10.010702    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011285    6.028896   11.999354    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.970841    4.015384   12.012093    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.025603    4.011307   14.011790    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.956929    6.015513   14.010261    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.041979    6.020456   16.009290    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970778    3.999278   16.035346    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.034524    4.000218   18.032228    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.968384    6.018644   18.010304    ( 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 11:31:44  -121.747117  -1.44
iter:   2 11:32:41  -123.350624  -1.91  -1.94
iter:   3 11:33:30  -123.721502  -1.96  -1.86
iter:   4 11:34:29  -118.826848  -2.55  -1.84
iter:   5 11:35:28  -117.999663  -2.99  -2.19
iter:   6 11:36:23  -117.775616  -3.05  -2.41
iter:   7 11:37:12  -117.774476c -3.05  -2.64
iter:   8 11:38:09  -117.702639c -3.95  -2.65
iter:   9 11:39:08  -117.697598c -4.38  -2.93
iter:  10 11:39:57  -117.693989c -4.48  -3.01
iter:  11 11:40:55  -117.693950c -4.38  -3.14
iter:  12 11:41:54  -117.693380c -4.94  -3.30
iter:  13 11:42:54  -117.695651c -5.32  -3.40
iter:  14 11:43:43  -117.693107c -5.15  -3.29
iter:  15 11:44:40  -117.690469c -4.97  -3.41
iter:  16 11:45:40  -117.690508c -5.52  -3.80
iter:  17 11:46:39  -117.690611c -6.09  -3.84
iter:  18 11:47:27  -117.690614c -6.49  -3.90
iter:  19 11:48:26  -117.690719c -6.23  -3.96
iter:  20 11:49:25  -117.690738c -6.44  -3.94
iter:  21 11:50:26  -117.690588c -6.57  -4.03c
iter:  22 11:51:14  -117.690581c -6.98  -4.23c
iter:  23 11:52:13  -117.690573c -6.73  -4.30c
iter:  24 11:53:12  -117.690585c -7.31  -4.39c
iter:  25 11:54:13  -117.690610c -7.35  -4.47c
iter:  26 11:55:11  -117.690590c -7.01  -4.43c
iter:  27 11:56:01  -117.690613c -7.38  -4.38c
iter:  28 11:57:01  -117.690593c -7.68c -4.62c

Converged after 28 iterations.

Dipole moment: (-3.552300, -3.163120, 0.070540) |e|*Ang

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

Kinetic:       -196.995212
Potential:      +25.386303
External:        +0.000000
XC:             +57.886918
Entropy (-ST):   -2.185459
Local:           -2.875873
--------------------------
Free energy:   -118.783323
Extrapolated:  -117.690593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35849    1.44005
  0   304     -0.32908    1.31423
  0   305     -0.30831    1.21786
  0   306     -0.27979    1.07865

  1   303     -0.30808    1.21678
  1   304     -0.30292    1.19202
  1   305     -0.27549    1.05723
  1   306     -0.24540    0.90711


Fermi level: -0.26403

No gap

Forces in eV/Ang:
  0 Pd   -0.01714    0.01964   -0.00244
  1 Au    0.01312   -0.03894   -0.15422
  2 Pd   -0.01833    0.02006   -0.10713
  3 Pd    0.01750    0.04836   -0.03499
  4 Pd   -0.02409   -0.01036    0.03329
  5 Pd    0.03582   -0.03976   -0.09144
  6 Pd   -0.04568   -0.00245    0.02923
  7 Au   -0.05355   -0.16907    0.12501
  8 Pd   -0.09155    0.07584   -0.01070
  9 Pd    0.00840   -0.09692    0.08431
 10 Pd   -0.02616   -0.01567    0.03275
 11 Pd    0.05773    0.05193    0.00584
 12 Au    0.00610   -0.04704    0.05804
 13 Au   -0.02053   -0.06955   -0.08131
 14 Pd   -0.03739    0.01411   -0.01499
 15 Pd   -0.03488    0.03062    0.11373
 16 Au    0.24411   -0.01647    0.05985
 17 Au   -0.03909    0.16931    0.13965
 18 Pd   -0.10935   -0.03414    0.01834
 19 Au    0.01277    0.24410    0.10052
 20 Au    0.00560   -0.14672   -0.16642
 21 Pd    0.02161   -0.04865    0.04395
 22 Au   -0.01752   -0.01444   -0.16406
 23 Pd    0.03081   -0.00280   -0.05804
 24 Pd   -0.03097    0.07117   -0.04776
 25 Pd    0.04688    0.02621   -0.00056
 26 Pd   -0.04001   -0.00844    0.01579
 27 Pd    0.08335   -0.00143   -0.02913
 28 Pd   -0.03099    0.05670   -0.06700
 29 Pd    0.13853    0.06272    0.00211
 30 Pd   -0.01223   -0.03578    0.00832
 31 Pd    0.05042    0.03096    0.02169
 32 Pd   -0.08335    0.00072   -0.01396
 33 Pd    0.03248    0.00704   -0.00054
 34 Pd   -0.01179   -0.04374   -0.02993
 35 Pd    0.07315   -0.03077   -0.00544
 36 Pd   -0.02761    0.00756   -0.07188
 37 Pd   -0.10533   -0.00146    0.08654
 38 Pd   -0.03363   -0.05944    0.05410
 39 Pd    0.12946   -0.03523    0.02906
 40 Pd   -0.09094    0.03454    0.06093

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988204   -0.003439   10.002301    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993982    1.978576    9.929737    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.969891    1.994526   12.015367    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.008798    0.000095   12.003739    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971545    0.030563   13.998650    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996815    1.982728   13.991199    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.950601    2.001503   16.025583    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.007271    0.020656   16.034529    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.950395    0.036517   18.027230    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993785    1.980968   18.056567    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.970779    4.012911    9.992478    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.015562    6.038339   10.000138    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.969104    6.030963   11.995204    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.010832    4.008788   11.996889    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.955383    3.982739   14.010092    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.017878    6.034371   14.003038    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.948453    6.016816   16.016872    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.008845    3.986126   16.011233    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.938138    3.981265   18.052197    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.015362    6.074386   18.139886    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993281    3.983872   19.958158    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999145   -0.027781   10.021380    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982147    2.005570    9.943693    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.018811    1.992239   12.022669    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.966394    0.002132   12.007089    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.018969    0.003144   13.995081    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.979339    2.004898   14.019473    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.040372    2.001487   16.014942    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.966211    0.018389   16.013820    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.042278    0.018850   18.013252    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982253    1.999247   17.993983    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.019543    4.034414   10.005057    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.958061    6.015279   10.010785    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.016612    6.031527   11.998389    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.967791    4.011321   12.009845    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.037461    4.008041   14.011334    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.950097    6.016208   14.002392    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.036969    6.020910   16.017600    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.965356    3.991119   16.044027    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.053801    3.994817   18.036926    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.956406    6.022722   18.015184    ( 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 11:58:25  -118.386996  -2.33
iter:   2 11:59:25  -119.507852  -2.51  -2.33
iter:   3 12:00:26  -118.876076  -2.66  -2.12
iter:   4 12:01:15  -117.766257  -3.39  -2.20
iter:   5 12:02:28  -117.749843  -4.12  -2.95
iter:   6 12:03:29  -117.740735c -4.21  -3.04
iter:   7 12:04:29  -117.737754c -4.48  -3.24
iter:   8 12:05:29  -117.736875c -4.87  -3.32
iter:   9 12:06:15  -117.736661c -5.38  -3.45
iter:  10 12:07:13  -117.736993c -5.59  -3.54
iter:  11 12:08:14  -117.736764c -5.33  -3.55
iter:  12 12:09:14  -117.736662c -5.91  -3.78
iter:  13 12:10:00  -117.736461c -6.18  -3.87
iter:  14 12:10:58  -117.736137c -5.95  -3.98
iter:  15 12:11:58  -117.736131c -6.35  -4.12c
iter:  16 12:12:57  -117.736106c -6.75  -4.11c
iter:  17 12:13:44  -117.736073c -7.03  -4.18c
iter:  18 12:14:43  -117.736076c -6.96  -4.28c
iter:  19 12:15:44  -117.736053c -7.14  -4.36c
iter:  20 12:16:43  -117.736057c -7.39  -4.44c
iter:  21 12:17:30  -117.736063c -7.49c -4.49c

Converged after 21 iterations.

Dipole moment: (-3.314260, -4.325283, 0.067426) |e|*Ang

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

Kinetic:       -198.887474
Potential:      +26.885874
External:        +0.000000
XC:             +58.246033
Entropy (-ST):   -2.183004
Local:           -2.888994
--------------------------
Free energy:   -118.827565
Extrapolated:  -117.736063

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36358    1.44468
  0   304     -0.33207    1.30995
  0   305     -0.30966    1.20546
  0   306     -0.28538    1.08681

  1   303     -0.31345    1.22356
  1   304     -0.30739    1.19456
  1   305     -0.27805    1.05036
  1   306     -0.24743    0.89765


Fermi level: -0.26797

No gap

Forces in eV/Ang:
  0 Pd   -0.02165   -0.01005    0.01276
  1 Au    0.02761   -0.00500   -0.08460
  2 Pd   -0.00449    0.00973   -0.08217
  3 Pd   -0.02853    0.01551   -0.01111
  4 Pd    0.00513   -0.01756    0.01252
  5 Pd    0.00333    0.02013    0.06503
  6 Pd    0.10004    0.02448   -0.02628
  7 Au    0.00451    0.02617    0.02693
  8 Pd   -0.08388    0.01813    0.00598
  9 Pd    0.02042   -0.07845   -0.04408
 10 Pd   -0.00814   -0.00156    0.02354
 11 Pd    0.00236    0.01068    0.02674
 12 Au    0.03306   -0.01157    0.01861
 13 Au   -0.00522   -0.02147   -0.02493
 14 Pd    0.02762    0.00893    0.01495
 15 Pd    0.00029   -0.02664   -0.01093
 16 Au    0.00251   -0.02850    0.06725
 17 Au    0.00366   -0.00097    0.11007
 18 Pd   -0.03599    0.01699   -0.00442
 19 Au    0.01241    0.09848    0.11404
 20 Au    0.00985   -0.07583   -0.10306
 21 Pd    0.01881    0.01307   -0.01094
 22 Au   -0.02343   -0.01161   -0.11346
 23 Pd   -0.00528    0.02769   -0.10319
 24 Pd    0.04645    0.04685   -0.04947
 25 Pd   -0.04250   -0.00612    0.03068
 26 Pd    0.02428    0.00548   -0.04612
 27 Pd   -0.14284    0.01344   -0.01573
 28 Pd    0.04735   -0.09978   -0.05742
 29 Pd    0.07729    0.05747    0.02166
 30 Pd   -0.00903   -0.02790    0.08273
 31 Pd    0.00609   -0.01546    0.00117
 32 Pd    0.00236    0.00682   -0.01487
 33 Pd   -0.05245   -0.03495    0.05836
 34 Pd    0.01946   -0.05129   -0.04714
 35 Pd   -0.06914    0.00313    0.00809
 36 Pd    0.04577    0.00238    0.05003
 37 Pd   -0.04858   -0.01812    0.04441
 38 Pd    0.04621    0.09220   -0.02136
 39 Pd    0.00061   -0.01238    0.01959
 40 Pd    0.00217    0.03686    0.00240

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.984750   -0.004220   10.004037    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.998050    1.973639    9.905595    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.966736    1.995517   12.001468    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007438    0.004099   12.000694    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.969524    0.030942   14.000418    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.999057    1.981338   13.993596    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.957568    2.004098   16.024416    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.006933    0.018880   16.045000    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.932204    0.045623   18.028073    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996727    1.964556   18.058009    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.966920    4.012253    9.996082    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.020466    6.044056   10.003771    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.971638    6.028970   11.998983    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.011011    4.002940   11.989469    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.954035    3.981668   14.011267    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.018846    6.034089   14.005674    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.955115    6.012573   16.027932    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.009165    3.990684   16.030499    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.924022    3.979032   18.055427    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.019619    6.102857   18.170224    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994723    3.965440   19.931289    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.002433   -0.030938   10.023972    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.978392    2.003510    9.916878    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.021399    1.994305   12.008912    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969326    0.011254   11.998997    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.017552    0.003788   13.997360    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980377    2.005179   14.015170    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.029956    2.002729   16.011591    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.969238    0.010013   16.003502    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.062149    0.030614   18.015227    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.980548    1.993605   18.002014    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.024464    4.036100   10.006621    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.952396    6.016064   10.009390    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013100    6.028919   12.005030    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.968265    4.003049   12.003072    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.035625    4.006855   14.012170    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.951469    6.016814   14.004831    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.030156    6.019016   16.026976    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968042    3.998285   16.046358    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.064759    3.990176   18.042124    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.950234    6.029461   18.017400    ( 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 12:19:06  -118.298578  -2.51
iter:   2 12:19:53  -121.904804  -2.33  -2.33
iter:   3 12:21:14  -118.193833  -2.63  -1.97
iter:   4 12:22:15  -117.794827  -3.43  -2.46
iter:   5 12:23:17  -117.775477  -4.02  -2.99
iter:   6 12:24:15  -117.768464c -4.59  -3.08
iter:   7 12:25:07  -117.766345c -4.79  -3.33
iter:   8 12:26:09  -117.765821c -5.12  -3.46
iter:   9 12:27:11  -117.766243c -5.50  -3.59
iter:  10 12:28:11  -117.765896c -5.69  -3.63
iter:  11 12:29:10  -117.765698c -5.73  -3.73
iter:  12 12:30:01  -117.765585c -6.13  -3.92
iter:  13 12:31:02  -117.765498c -6.41  -4.04c
iter:  14 12:32:04  -117.765341c -6.27  -4.15c
iter:  15 12:33:06  -117.765364c -6.92  -4.37c
iter:  16 12:34:03  -117.765365c -7.31  -4.49c
iter:  17 12:34:52  -117.765376c -7.39  -4.50c
iter:  18 12:35:53  -117.765390c -7.47c -4.45c

Converged after 18 iterations.

Dipole moment: (-3.199459, -5.262138, 0.063653) |e|*Ang

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

Kinetic:       -201.377928
Potential:      +28.913033
External:        +0.000000
XC:             +58.653914
Entropy (-ST):   -2.179067
Local:           -2.864876
--------------------------
Free energy:   -118.854924
Extrapolated:  -117.765390

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36933    1.44658
  0   304     -0.33726    1.30955
  0   305     -0.31418    1.20185
  0   306     -0.29303    1.09859

  1   303     -0.32005    1.22981
  1   304     -0.31328    1.19756
  1   305     -0.28086    1.03804
  1   306     -0.25123    0.89036


Fermi level: -0.27325

No gap

Forces in eV/Ang:
  0 Pd   -0.00770   -0.01929   -0.00946
  1 Au    0.01377    0.00797   -0.03301
  2 Pd    0.02914    0.00336   -0.03289
  3 Pd   -0.01868    0.03020    0.00751
  4 Pd    0.03139   -0.01145   -0.00210
  5 Pd   -0.01881    0.03916    0.02995
  6 Pd    0.02056    0.01576   -0.00792
  7 Au   -0.00279   -0.00750   -0.01289
  8 Pd   -0.04276   -0.00780    0.01592
  9 Pd    0.00585   -0.06917   -0.04153
 10 Pd    0.00498    0.00538   -0.00896
 11 Pd   -0.01278   -0.01005    0.01815
 12 Au   -0.00285   -0.00141    0.00302
 13 Au   -0.01309   -0.02973    0.00309
 14 Pd    0.05355    0.00364    0.00837
 15 Pd   -0.01601   -0.03162    0.00075
 16 Au    0.00524    0.00221    0.05028
 17 Au   -0.00185    0.00401    0.07460
 18 Pd   -0.00920    0.01408    0.00060
 19 Au    0.00764    0.04584    0.07270
 20 Au    0.00353   -0.03081   -0.01577
 21 Pd    0.00858    0.00813   -0.02678
 22 Au   -0.01002   -0.00548   -0.08233
 23 Pd   -0.02522    0.00399   -0.04626
 24 Pd    0.01598   -0.01491   -0.00246
 25 Pd   -0.02473    0.00025   -0.00306
 26 Pd    0.00231    0.01054   -0.00239
 27 Pd   -0.00994    0.01522    0.00379
 28 Pd    0.01852   -0.00894   -0.02775
 29 Pd    0.02982    0.03256    0.02195
 30 Pd   -0.00654    0.01169    0.00951
 31 Pd   -0.01549   -0.00803   -0.02764
 32 Pd    0.02543    0.00490    0.01281
 33 Pd   -0.00135   -0.01088    0.04661
 34 Pd    0.01290    0.00019   -0.00828
 35 Pd   -0.05336   -0.00104    0.01227
 36 Pd    0.02636   -0.01191    0.01332
 37 Pd   -0.03331   -0.00386    0.03012
 38 Pd    0.00274    0.00446   -0.02805
 39 Pd   -0.00514   -0.00340   -0.00114
 40 Pd    0.02001    0.02338    0.01889

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.981880   -0.007460   10.003198    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.002079    1.970988    9.884676    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.969049    1.996266   11.989368    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004994    0.011472   12.000029    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972596    0.030566   14.000750    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.997664    1.985301   13.996592    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.960690    2.007387   16.023732    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.006003    0.014750   16.050124    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.914767    0.051053   18.031062    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998941    1.944028   18.055165    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.964911    4.012688    9.996198    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.022429    6.046659   10.008205    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.971248    6.027833   12.001481    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.009411    3.994445   11.985210    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.959900    3.980704   14.012738    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.017139    6.030326   14.008590    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.961167    6.011072   16.041445    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.008994    3.995062   16.052291    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.912610    3.978332   18.058630    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.023801    6.128605   18.201327    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995922    3.949345   19.912010    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.005475   -0.033143   10.022495    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.974991    2.001577    9.887416    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.019833    1.994990   11.996006    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971583    0.013677   11.994760    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014910    0.004739   13.996880    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980182    2.006816   14.013939    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.028224    2.005450   16.010336    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971935    0.007506   15.993713    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.079278    0.042477   18.019155    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.978583    1.992422   18.005274    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.025773    4.037215   10.003354    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.951580    6.017116   10.011253    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013114    6.027090   12.014742    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.969557    3.999195   11.998857    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.029599    4.005501   14.014404    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.954082    6.015228   14.006074    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.022066    6.017890   16.037122    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.967935    3.999488   16.045096    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.073286    3.986396   18.045197    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.948110    6.036778   18.022164    ( 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 12:37:21  -118.078357  -2.62
iter:   2 12:38:25  -119.289331  -2.67  -2.44
iter:   3 12:39:28  -118.285822  -2.89  -2.16
iter:   4 12:40:29  -117.786265  -3.70  -2.38
iter:   5 12:41:25  -117.783285  -4.36  -3.21
iter:   6 12:42:15  -117.779275c -4.81  -3.18
iter:   7 12:43:16  -117.778166c -4.92  -3.40
iter:   8 12:44:16  -117.777772c -5.34  -3.54
iter:   9 12:45:15  -117.778161c -5.49  -3.69
iter:  10 12:46:02  -117.778681c -5.74  -3.73
iter:  11 12:47:03  -117.777818c -5.89  -3.64
iter:  12 12:48:02  -117.777675c -6.15  -3.94
iter:  13 12:49:03  -117.777665c -6.71  -4.13c
iter:  14 12:49:58  -117.777537c -6.33  -4.16c
iter:  15 12:50:48  -117.777502c -6.72  -4.29c
iter:  16 12:51:43  -117.777526c -7.12  -4.38c
iter:  17 12:52:44  -117.777471c -7.27  -4.31c
iter:  18 12:53:40  -117.777466c -7.30  -4.54c
iter:  19 12:54:33  -117.777466c -7.92c -4.73c

Converged after 19 iterations.

Dipole moment: (-3.080408, -5.956675, 0.060853) |e|*Ang

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

Kinetic:       -203.712438
Potential:      +30.819517
External:        +0.000000
XC:             +59.071765
Entropy (-ST):   -2.175427
Local:           -2.868596
--------------------------
Free energy:   -118.865180
Extrapolated:  -117.777466

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37496    1.44997
  0   304     -0.34184    1.30863
  0   305     -0.31860    1.20010
  0   306     -0.30109    1.11480

  1   303     -0.32608    1.23573
  1   304     -0.31865    1.20034
  1   305     -0.28406    1.03017
  1   306     -0.25339    0.87744


Fermi level: -0.27803

No gap

Forces in eV/Ang:
  0 Pd    0.00513   -0.00815   -0.01478
  1 Au   -0.00489    0.00713    0.00513
  2 Pd   -0.01188   -0.00780   -0.00769
  3 Pd   -0.00168   -0.00029   -0.00023
  4 Pd    0.02190   -0.00152   -0.00707
  5 Pd   -0.00535    0.02272    0.03641
  6 Pd   -0.00131   -0.00148   -0.00069
  7 Au    0.00810   -0.01023   -0.03957
  8 Pd    0.00317   -0.02086    0.01208
  9 Pd   -0.00837   -0.01598   -0.02158
 10 Pd    0.00821    0.00218   -0.02319
 11 Pd   -0.01185   -0.01985    0.02888
 12 Au    0.01371   -0.00213   -0.00277
 13 Au    0.00199    0.01109   -0.00540
 14 Pd    0.03079    0.01118    0.01526
 15 Pd   -0.01484   -0.02360   -0.00192
 16 Au   -0.01970    0.00551    0.00879
 17 Au   -0.00339   -0.00356    0.03714
 18 Pd    0.02019    0.01021    0.00761
 19 Au    0.00657   -0.00120    0.03197
 20 Au   -0.00326    0.00142    0.02022
 21 Pd   -0.00442   -0.00547   -0.01308
 22 Au    0.00788    0.00061   -0.00170
 23 Pd    0.00809   -0.00368   -0.00446
 24 Pd   -0.00032    0.00777    0.01574
 25 Pd   -0.01808    0.00547   -0.00470
 26 Pd    0.00667    0.00842   -0.03008
 27 Pd   -0.00025   -0.00595   -0.00586
 28 Pd   -0.00154    0.00166   -0.01124
 29 Pd   -0.01774   -0.00742    0.00284
 30 Pd    0.01194    0.03843   -0.01581
 31 Pd   -0.01962    0.00576   -0.01678
 32 Pd    0.02000   -0.00458    0.01646
 33 Pd   -0.01233   -0.00593   -0.00220
 34 Pd   -0.00098   -0.01470    0.00475
 35 Pd   -0.03116    0.00133    0.00897
 36 Pd    0.01298   -0.01903    0.03239
 37 Pd    0.01117    0.01100    0.00443
 38 Pd    0.00264    0.01917   -0.03143
 39 Pd   -0.02202    0.01541   -0.00286
 40 Pd    0.01758   -0.00278    0.00322

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.038    26.038   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    106.475   106.475   1.5% ||
Hamiltonian:                                14.313     0.062   0.0% |
 Atomic:                                     4.279     3.500   0.0% |
  XC Correction:                             0.779     0.779   0.0% |
 Calculate atomic Hamiltonians:              5.743     5.743   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 4.171     4.171   0.1% |
LCAO initialization:                        86.979     0.470   0.0% |
 LCAO eigensolver:                           8.296     0.002   0.0% |
  Calculate projections:                     0.050     0.050   0.0% |
  DenseAtomicCorrection:                     0.047     0.047   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.472     0.472   0.0% |
  Potential matrix:                          7.661     7.661   0.1% |
  Sum over cells:                            0.054     0.054   0.0% |
 LCAO to grid:                              76.507    76.507   1.1% |
 Set positions (LCAO WFS):                   1.706     0.338   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.958     0.958   0.0% |
  ST tci:                                    0.315     0.315   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.520     0.520   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                6926.203   695.346   9.7% |---|
 Davidson:                                5360.398  1103.030  15.3% |-----|
  Apply H:                                 525.873   514.542   7.2% |--|
   HMM T:                                   11.330    11.330   0.2% |
  Subspace diag:                           915.273     0.034   0.0% |
   calc_h_matrix:                          663.220   159.276   2.2% ||
    Apply H:                               503.944   490.826   6.8% |--|
     HMM T:                                 13.118    13.118   0.2% |
   diagonalize:                             30.704    30.704   0.4% |
   rotate_psi:                             221.315   221.315   3.1% ||
  calc. matrices:                         1950.126   955.055  13.3% |----|
   Apply H:                                995.071   973.346  13.5% |----|
    HMM T:                                  21.725    21.725   0.3% |
  diagonalize:                             465.526   465.526   6.5% |--|
  rotate_psi:                              400.570   400.570   5.6% |-|
 Density:                                  498.084     0.007   0.0% |
  Atomic density matrices:                   1.832     1.832   0.0% |
  Mix:                                     178.236   178.236   2.5% ||
  Multipole moments:                         0.102     0.102   0.0% |
  Pseudo density:                          317.907   317.901   4.4% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              353.382     1.803   0.0% |
  Atomic:                                  105.700    85.020   1.2% |
   XC Correction:                           20.680    20.680   0.3% |
  Calculate atomic Hamiltonians:           137.481   137.481   1.9% ||
  Communicate:                               0.114     0.114   0.0% |
  Poisson:                                   1.293     1.293   0.0% |
  XC 3D grid:                              106.990   106.990   1.5% ||
 Orthonormalize:                            18.993     0.003   0.0% |
  calc_s_matrix:                             3.078     3.078   0.0% |
  inverse-cholesky:                          0.703     0.703   0.0% |
  projections:                              10.694    10.694   0.1% |
  rotate_psi_s:                              4.515     4.515   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.885    31.885   0.4% |
-------------------------------------------------------------------
Total:                                              7192.447 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:54:54 2023
