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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 11:07:10 2023
Arch:   x86_64
Pid:    98705
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: -8661686.411014

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.98 MiB
  Calculator: 508.25 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: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 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: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:09:28  -151.500975
iter:   2 11:10:12  -145.253451  -1.30  -1.21
iter:   3 11:10:55  -156.350721  -1.50  -1.25
iter:   4 11:11:41  -138.497322  -1.48  -1.21
iter:   5 11:12:26  -129.646665  -0.62  -1.31
iter:   6 11:13:10  -123.952388  -1.45  -1.65
iter:   7 11:13:54  -120.497769  -2.16  -1.81
iter:   8 11:14:39  -118.756325  -2.02  -1.84
iter:   9 11:15:22  -119.430455  -2.42  -1.93
iter:  10 11:16:08  -117.815636  -2.22  -1.94
iter:  11 11:16:54  -117.793947  -3.19  -2.16
iter:  12 11:17:39  -117.453662  -2.83  -2.16
iter:  13 11:18:24  -117.707845  -3.25  -2.31
iter:  14 11:19:10  -117.422738c -3.03  -2.27
iter:  15 11:19:56  -117.271397  -3.56  -2.40
iter:  16 11:20:42  -117.212181c -3.21  -2.59
iter:  17 11:21:28  -117.154644c -3.83  -2.68
iter:  18 11:22:13  -117.152340c -4.42  -3.01
iter:  19 11:22:59  -117.145641c -4.49  -3.07
iter:  20 11:23:45  -117.143506c -4.71  -3.15
iter:  21 11:24:31  -117.142686c -5.10  -3.38
iter:  22 11:25:18  -117.144509c -5.42  -3.46
iter:  23 11:26:04  -117.142865c -5.61  -3.42
iter:  24 11:26:50  -117.142474c -5.57  -3.60
iter:  25 11:27:36  -117.142709c -6.03  -3.75
iter:  26 11:28:22  -117.141630c -5.96  -3.77
iter:  27 11:29:09  -117.141739c -6.57  -3.93
iter:  28 11:29:55  -117.141588c -6.70  -4.06c
iter:  29 11:30:41  -117.141736c -6.37  -4.08c
iter:  30 11:31:27  -117.141774c -6.91  -4.17c
iter:  31 11:32:13  -117.141763c -7.31  -4.27c
iter:  32 11:32:59  -117.141975c -7.25  -4.30c
iter:  33 11:33:45  -117.141814c -7.55c -4.32c

Converged after 33 iterations.

Dipole moment: (-3.930490, -0.158203, 0.196063) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -182.230810
Potential:      +10.468530
External:        +0.000000
XC:             +58.852550
Entropy (-ST):   -2.283944
Local:           -3.090112
--------------------------
Free energy:   -118.283786
Extrapolated:  -117.141814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26463    1.34749
  0   307     -0.25393    1.29960
  0   308     -0.23540    1.21311
  0   309     -0.19758    1.02733

  1   306     -0.23705    1.22099
  1   307     -0.22429    1.15954
  1   308     -0.20538    1.06626
  1   309     -0.15848    0.83342


Fermi level: -0.19211

No gap

Forces in eV/Ang:
  0 Pd   -0.10591   -0.10443    0.18911
  1 Au    0.00453    0.01378   -0.29949
  2 Pd   -0.03704   -0.12842    0.00977
  3 Pd   -0.10835   -0.15724   -0.04318
  4 Pd    0.00072   -0.14140   -0.14311
  5 Pd   -0.29886    0.02861   -0.25293
  6 Au    0.14650   -0.19448    0.09592
  7 Pd   -0.12611   -0.22954    0.26415
  8 Pd    0.10745   -0.02409   -0.04837
  9 Pd   -0.00556    0.03739    0.33380
 10 Pd    0.02767    0.10084    0.06960
 11 Pd   -0.00063   -0.01752    0.23208
 12 Pd    0.11369    0.12716   -0.06216
 13 Pd   -0.10196    0.16288   -0.11132
 14 Pd    0.28118    0.12528   -0.14616
 15 Pd   -0.28289   -0.02713   -0.01041
 16 Pd    0.24970    0.13663   -0.07649
 17 Pd   -0.11356    0.23880    0.15289
 18 Pd    0.23428    0.03469    0.36294
 19 Pd   -0.00567   -0.05679    0.07589
 20 Pd    0.00244    0.00946   -1.08940
 21 Pd    0.10445   -0.09988    0.13683
 22 Pd    0.00559   -0.14057    0.10656
 23 Pd    0.04404   -0.13541   -0.25684
 24 Pd    0.10555   -0.00211   -0.22193
 25 Au    0.00254   -0.17405   -0.17710
 26 Pd    0.28004   -0.24506   -0.26797
 27 Au   -0.14197   -0.20502    0.45560
 28 Pd    0.11643   -0.09551    0.07877
 29 Pd   -0.10526   -0.01881   -0.00448
 30 Pd    0.00125   -0.12194    0.18146
 31 Pd   -0.04148    0.09095    0.01919
 32 Pd    0.00411    0.13332    0.09996
 33 Pd   -0.12088    0.13649   -0.31602
 34 Au    0.16038    0.00131   -0.32344
 35 Au   -0.35434    0.17016   -0.18568
 36 Pd    0.28731    0.28103   -0.05130
 37 Pd   -0.24366    0.13799    0.18493
 38 Au    0.17954    0.12725    0.19473
 39 Pd   -0.24939    0.03158    0.40816
 40 Au   -0.00382    0.19148    0.48510

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.977618   -0.010443   10.018911    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.994110    2.006825    9.970051    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.984505    1.992606   12.006424    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982822   -0.015724   12.001129    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988282   -0.014140   13.996584    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.963771    2.008309   13.985602    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.002859    1.985999   16.025934    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981046   -0.022954   16.042758    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.998955   -0.002409   18.016954    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993101    2.009187   18.055170    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990977    4.020979   10.006960    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993595    6.014591   10.023208    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999579    6.029058   11.999232    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983461    4.027184   11.994316    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.016328    4.023423   13.996280    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.965368    6.013630   14.009854    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.013179    6.030005   16.008694    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982301    4.034775   16.031632    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.011637    4.014364   18.058085    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993090    6.010664   18.029380    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993901    4.011841   19.918298    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.009550   -0.009988   10.013683    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983321    1.991391   10.010656    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.003509    1.991907   11.979764    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993317   -0.000211   11.983255    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999359   -0.017405   13.993186    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.010766    1.980942   13.984098    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.984908    1.984945   16.061903    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994405   -0.009551   16.024220    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.988578   -0.001881   18.021343    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982887    1.993253   18.039936    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.994957    4.019990   10.001919    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983173    6.029675   10.009996    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987016    6.029992   11.973845    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.998800    4.011027   11.973104    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.963671    4.027911   13.992327    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.011493    6.044446   14.005766    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.974739    6.030142   16.034836    ( 0.0000,  0.0000,  0.0000)
  38 Au     1.000716    4.023620   16.035816    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.974165    4.014053   18.062607    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982380    6.035491   18.070300    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:35:16  -125.961998  -1.30
iter:   2 11:36:03  -145.802430  -1.29  -1.78
iter:   3 11:36:51  -121.885883  -1.72  -1.52
iter:   4 11:37:40  -118.147554  -2.28  -1.93
iter:   5 11:38:29  -118.137337  -2.69  -2.26
iter:   6 11:39:18  -117.578329  -3.15  -2.23
iter:   7 11:40:06  -117.453672  -3.27  -2.52
iter:   8 11:40:52  -117.422754c -3.62  -2.73
iter:   9 11:41:38  -117.417426c -3.94  -2.90
iter:  10 11:42:25  -117.417508c -4.63  -3.00
iter:  11 11:43:14  -117.413586c -4.76  -3.04
iter:  12 11:44:01  -117.412854c -4.33  -3.16
iter:  13 11:44:49  -117.413237c -5.04  -3.22
iter:  14 11:45:34  -117.411378c -5.23  -3.34
iter:  15 11:46:21  -117.411155c -5.19  -3.46
iter:  16 11:47:10  -117.410612c -5.19  -3.66
iter:  17 11:47:57  -117.410410c -5.67  -3.69
iter:  18 11:48:45  -117.410494c -5.92  -3.77
iter:  19 11:49:33  -117.409900c -6.26  -3.78
iter:  20 11:50:22  -117.410172c -6.34  -3.76
iter:  21 11:51:10  -117.409936c -6.30  -3.90
iter:  22 11:51:58  -117.409914c -6.47  -3.98
iter:  23 11:52:46  -117.409934c -6.38  -4.03c
iter:  24 11:53:34  -117.409944c -6.70  -4.08c
iter:  25 11:54:22  -117.410664c -6.41  -4.16c
iter:  26 11:55:10  -117.410027c -7.02  -3.99
iter:  27 11:55:58  -117.410131c -6.67  -4.33c
iter:  28 11:56:46  -117.410103c -7.22  -4.48c
iter:  29 11:57:33  -117.410063c -7.16  -4.59c
iter:  30 11:58:21  -117.410051c -7.84c -4.81c

Converged after 30 iterations.

Dipole moment: (-3.796471, 4.641232, 0.189010) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -188.079445
Potential:      +15.537797
External:        +0.000000
XC:             +59.383110
Entropy (-ST):   -2.303443
Local:           -3.099791
--------------------------
Free energy:   -118.561772
Extrapolated:  -117.410051

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26216    1.33543
  0   307     -0.25102    1.28512
  0   308     -0.22850    1.17869
  0   309     -0.19852    1.03073

  1   306     -0.23649    1.21709
  1   307     -0.21612    1.11817
  1   308     -0.20188    1.04749
  1   309     -0.16581    0.86799


Fermi level: -0.19237

No gap

Forces in eV/Ang:
  0 Pd   -0.00846   -0.03949    0.02490
  1 Au   -0.02878   -0.01802   -0.15475
  2 Pd    0.07493   -0.03196   -0.12009
  3 Pd   -0.01357    0.04147   -0.06733
  4 Pd    0.04870   -0.01163   -0.04084
  5 Pd    0.01775   -0.05920   -0.04785
  6 Au    0.03507    0.04563    0.04125
  7 Pd    0.01201   -0.01801    0.05486
  8 Pd    0.05470   -0.04366    0.07724
  9 Pd   -0.05046   -0.15191    0.13863
 10 Pd    0.05849    0.04212   -0.01985
 11 Pd   -0.03189    0.00856    0.03018
 12 Pd   -0.01573    0.01477   -0.05945
 13 Pd   -0.02952   -0.03081   -0.16173
 14 Pd   -0.02986    0.00008   -0.01865
 15 Pd   -0.03845    0.07259   -0.03611
 16 Pd   -0.04452    0.00161    0.09508
 17 Pd   -0.01032   -0.02855    0.08200
 18 Pd   -0.11720    0.02717    0.06159
 19 Pd   -0.02675    0.13577    0.07790
 20 Pd   -0.00734    0.03466   -0.43357
 21 Pd    0.01535   -0.03673   -0.00107
 22 Pd    0.02932   -0.08973   -0.01117
 23 Pd   -0.04077   -0.00564   -0.06334
 24 Pd    0.00803   -0.04241   -0.06896
 25 Au   -0.05982    0.03712    0.01653
 26 Pd   -0.03740    0.05957    0.02601
 27 Au   -0.02134    0.07820   -0.08897
 28 Pd    0.00012   -0.05240    0.04554
 29 Pd   -0.06096   -0.06919    0.11411
 30 Pd    0.04457   -0.03571    0.09153
 31 Pd   -0.03994    0.03695   -0.01024
 32 Pd    0.02477    0.07812   -0.01190
 33 Pd    0.02745   -0.00568   -0.05417
 34 Au   -0.03496    0.05609    0.06293
 35 Au    0.11322   -0.04128    0.03467
 36 Pd    0.02759   -0.05897   -0.04697
 37 Pd    0.05038   -0.02452    0.06640
 38 Au   -0.03370    0.02882    0.04717
 39 Pd    0.13100    0.04406    0.06261
 40 Au    0.01623    0.05183    0.25662

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.974955   -0.016692   10.024807    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.990833    2.004947    9.947297    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.992637    1.986851   11.992606    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.979526   -0.013392   11.992611    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.993960   -0.017735   13.989563    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.961098    2.001874   13.976026    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.009262    1.988225   16.032255    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980445   -0.028688   16.053329    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007023   -0.007871   18.025174    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.987142    1.992104   18.076592    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998221    4.027478   10.005753    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.989875    6.015308   10.030399    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999551    6.032793   11.991330    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978410    4.026180   11.973733    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.017311    4.025419   13.991793    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.956409    6.021647   14.005487    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.011957    6.032358   16.018545    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979300    4.035240   16.043597    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.001714    4.018076   18.071005    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989888    6.025560   18.039647    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993085    4.016024   19.850581    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.012992   -0.015845   10.015728    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.986822    1.978723   10.011046    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999463    1.989103   11.968323    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995925   -0.005178   11.971713    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.992439   -0.015845   13.992302    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.010854    1.983988   13.982876    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.980175    1.990794   16.058774    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.996265   -0.017163   16.030768    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.979816   -0.010230   18.034549    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.988093    1.987165   18.053462    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.989652    4.025731   10.001032    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.986121    6.040879   10.010197    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988295    6.031495   11.962533    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997274    4.017573   11.975299    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.971227    4.025805   13.993417    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.019258    6.042040   13.999488    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.976738    6.029476   16.045494    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.999641    4.028990   16.044392    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.985454    4.019681   18.076362    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.984208    6.044557   18.107850    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:59:33  -119.680654  -2.02
iter:   2 12:00:20  -124.930215  -1.89  -2.05
iter:   3 12:01:06  -120.371056  -2.16  -1.86
iter:   4 12:01:55  -117.607591  -2.90  -2.05
iter:   5 12:02:44  -117.512952  -3.34  -2.68
iter:   6 12:03:33  -117.476870c -4.09  -2.76
iter:   7 12:04:21  -117.469499c -4.22  -3.02
iter:   8 12:05:08  -117.466145c -4.42  -3.15
iter:   9 12:05:57  -117.465294c -4.89  -3.25
iter:  10 12:06:45  -117.463286c -5.26  -3.34
iter:  11 12:07:31  -117.466082c -5.41  -3.48
iter:  12 12:08:17  -117.463293c -5.16  -3.43
iter:  13 12:09:06  -117.463432c -5.81  -3.70
iter:  14 12:09:54  -117.463348c -6.12  -3.79
iter:  15 12:10:39  -117.463182c -5.73  -3.89
iter:  16 12:11:25  -117.463326c -6.11  -3.98
iter:  17 12:12:13  -117.462954c -6.70  -4.10c
iter:  18 12:13:01  -117.463101c -6.90  -4.14c
iter:  19 12:13:50  -117.462976c -6.81  -4.24c
iter:  20 12:14:38  -117.462954c -7.10  -4.40c
iter:  21 12:15:26  -117.462948c -7.11  -4.47c
iter:  22 12:16:15  -117.462934c -7.27  -4.53c
iter:  23 12:17:02  -117.463105c -7.48c -4.54c

Converged after 23 iterations.

Dipole moment: (-3.624864, 6.650889, 0.178040) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -190.459479
Potential:      +17.444727
External:        +0.000000
XC:             +59.810172
Entropy (-ST):   -2.306270
Local:           -3.105389
--------------------------
Free energy:   -118.616240
Extrapolated:  -117.463105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26804    1.33219
  0   307     -0.25824    1.28790
  0   308     -0.22743    1.14126
  0   309     -0.20669    1.03854

  1   306     -0.23817    1.19348
  1   307     -0.22213    1.11520
  1   308     -0.20220    1.01606
  1   309     -0.17476    0.87949


Fermi level: -0.19898

No gap

Forces in eV/Ang:
  0 Pd    0.02857   -0.01279   -0.07126
  1 Au    0.00041   -0.03557   -0.13444
  2 Pd   -0.00184    0.03420   -0.05535
  3 Pd    0.04056    0.04267   -0.06105
  4 Pd   -0.02261    0.04650    0.02071
  5 Pd    0.02175    0.01892   -0.00399
  6 Au   -0.01859    0.01976    0.00880
  7 Pd    0.03244    0.02541   -0.00643
  8 Pd   -0.00471   -0.01335    0.08155
  9 Pd    0.00229   -0.16469   -0.01234
 10 Pd   -0.02135    0.01415   -0.04280
 11 Pd   -0.01698    0.03284   -0.05192
 12 Pd   -0.01650   -0.03302   -0.00799
 13 Pd    0.03683   -0.04658    0.00422
 14 Pd   -0.00182   -0.03161    0.00641
 15 Pd    0.05432   -0.03672   -0.01314
 16 Pd   -0.06736   -0.02561    0.06476
 17 Pd    0.01481   -0.01273    0.04891
 18 Pd   -0.19566    0.01376   -0.06100
 19 Pd   -0.01406    0.13507    0.00224
 20 Pd   -0.00471    0.04298   -0.02482
 21 Pd   -0.02551   -0.00181   -0.05558
 22 Pd    0.01786   -0.00029   -0.01120
 23 Pd   -0.02174    0.02494   -0.03174
 24 Pd   -0.03463    0.01668    0.07698
 25 Au    0.02221   -0.00379    0.01699
 26 Pd    0.00249   -0.00158    0.01846
 27 Au    0.00094    0.00879    0.02807
 28 Pd   -0.02235   -0.00135    0.03090
 29 Pd   -0.00589    0.00364    0.06161
 30 Pd    0.00616   -0.04304    0.01879
 31 Pd    0.00810    0.00271   -0.02869
 32 Pd    0.01888   -0.00698   -0.06024
 33 Pd    0.00065   -0.02224    0.06167
 34 Au   -0.00563   -0.03317   -0.02757
 35 Au   -0.03102    0.01483   -0.00342
 36 Pd   -0.02957   -0.00192    0.00347
 37 Pd    0.05864   -0.02038    0.01491
 38 Au   -0.00035    0.02226    0.06741
 39 Pd    0.19130    0.00193   -0.07159
 40 Au    0.01131    0.03044    0.16002

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.976915   -0.021288   10.019164    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.989702    1.999835    9.919947    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995177    1.988238   11.980546    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982754   -0.008125   11.981453    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.993201   -0.014073   13.988680    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.960964    2.002073   13.970370    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.010207    1.990315   16.036318    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.983529   -0.029050   16.058104    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.010093   -0.011735   18.038237    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985192    1.965162   18.085076    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998373    4.032316   10.000329    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.986344    6.019622   10.027958    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998173    6.030802   11.987000    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980559    4.020945   11.965946    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.019232    4.022949   13.990016    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.958177    6.019789   14.002141    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.004561    6.030853   16.029905    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979343    4.035316   16.055189    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974750    4.021411   18.070365    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986886    6.047818   18.044211    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992202    4.023075   19.815461    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.011698   -0.018876   10.010314    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.990415    1.973106   10.010448    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.995494    1.990364   11.958437    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993174   -0.004916   11.975783    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.992708   -0.016854   13.993001    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.012981    1.983357   13.983059    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.977640    1.992767   16.064067    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994862   -0.020756   16.037604    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.975160   -0.012978   18.047209    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.990807    1.978686   18.061999    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988451    4.028776    9.997191    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.989629    6.044986   10.003276    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988081    6.030101   11.964150    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997017    4.015802   11.970562    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.967840    4.027986   13.992207    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.020211    6.042693   13.997278    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.983357    6.027526   16.052500    ( 0.0000,  0.0000,  0.0000)
  38 Au     1.000341    4.034605   16.057340    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012275    4.022208   18.074977    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.986293    6.052982   18.145092    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:18:11  -118.630038  -2.29
iter:   2 12:18:55  -125.408228  -2.04  -2.17
iter:   3 12:19:39  -118.431214  -2.35  -1.85
iter:   4 12:20:25  -117.644449  -3.10  -2.28
iter:   5 12:21:12  -117.521783  -3.65  -2.63
iter:   6 12:22:00  -117.520904c -4.37  -2.88
iter:   7 12:22:46  -117.508521c -4.48  -2.97
iter:   8 12:23:34  -117.493127c -4.46  -3.08
iter:   9 12:24:22  -117.492568c -5.20  -3.44
iter:  10 12:25:09  -117.494938c -5.61  -3.52
iter:  11 12:25:56  -117.492507c -5.55  -3.44
iter:  12 12:26:43  -117.492398c -5.54  -3.66
iter:  13 12:27:28  -117.492616c -6.02  -3.90
iter:  14 12:28:16  -117.492272c -6.21  -3.89
iter:  15 12:29:03  -117.492492c -6.30  -4.07c
iter:  16 12:29:49  -117.492102c -6.49  -4.11c
iter:  17 12:30:36  -117.492297c -6.64  -4.16c
iter:  18 12:31:23  -117.492211c -6.93  -4.27c
iter:  19 12:32:09  -117.492180c -7.21  -4.42c
iter:  20 12:32:56  -117.492154c -7.16  -4.50c
iter:  21 12:33:43  -117.492078c -7.39  -4.62c
iter:  22 12:34:29  -117.492173c -7.88c -4.61c

Converged after 22 iterations.

Dipole moment: (-3.379242, 7.094188, 0.167521) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -194.019537
Potential:      +20.378639
External:        +0.000000
XC:             +60.400873
Entropy (-ST):   -2.304424
Local:           -3.099936
--------------------------
Free energy:   -118.644386
Extrapolated:  -117.492173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27531    1.33161
  0   307     -0.26818    1.29955
  0   308     -0.22912    1.11322
  0   309     -0.21464    1.04129

  1   306     -0.24148    1.17372
  1   307     -0.22921    1.11365
  1   308     -0.20476    0.99189
  1   309     -0.18298    0.88351


Fermi level: -0.20638

No gap

Forces in eV/Ang:
  0 Pd    0.00623    0.00092   -0.05470
  1 Au    0.00242   -0.00435   -0.08074
  2 Pd    0.00348    0.02013   -0.02646
  3 Pd    0.01601    0.01962   -0.00547
  4 Pd    0.01127    0.00964    0.02441
  5 Pd    0.01922    0.00774    0.02922
  6 Au   -0.01854   -0.01470    0.00983
  7 Pd    0.00165    0.00522   -0.06958
  8 Pd   -0.04192    0.01282    0.04638
  9 Pd    0.00239   -0.02149   -0.03153
 10 Pd   -0.01144   -0.00375   -0.04248
 11 Pd    0.00506    0.00835   -0.04545
 12 Pd    0.00228   -0.01186    0.02522
 13 Pd    0.01649   -0.03366   -0.00815
 14 Pd   -0.01493   -0.01063    0.02404
 15 Pd    0.00602   -0.00633    0.02336
 16 Pd   -0.01920    0.00830    0.00314
 17 Pd    0.01088    0.00330    0.07289
 18 Pd   -0.05276   -0.00999   -0.02654
 19 Pd    0.00186    0.02066   -0.02493
 20 Pd   -0.00127    0.02157    0.01379
 21 Pd   -0.00407   -0.00435   -0.04390
 22 Pd    0.00456    0.00224   -0.01917
 23 Pd   -0.00857    0.01677   -0.00650
 24 Pd   -0.01419    0.01386    0.02679
 25 Au    0.00398    0.01876    0.02661
 26 Pd   -0.02033    0.02617    0.02934
 27 Au    0.02532   -0.00851    0.01474
 28 Pd   -0.01393    0.00854    0.04203
 29 Pd    0.03998    0.01306    0.03560
 30 Pd   -0.00382   -0.05963   -0.00311
 31 Pd    0.00753    0.00120   -0.02894
 32 Pd   -0.00594   -0.01348   -0.02459
 33 Pd    0.00511   -0.01119    0.02089
 34 Au   -0.01159   -0.02582   -0.01196
 35 Au    0.00718   -0.01904    0.02897
 36 Pd   -0.01475   -0.02488    0.02581
 37 Pd    0.03302    0.00362    0.01281
 38 Au   -0.01937   -0.00171   -0.04408
 39 Pd    0.05973   -0.01014   -0.04113
 40 Au   -0.00840    0.05360    0.08683

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.977754   -0.023502   10.010920    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.989322    1.997574    9.896975    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997352    1.990468   11.971594    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985271   -0.003907   11.976346    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995360   -0.012477   13.990697    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.962622    2.002481   13.971154    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.008982    1.988583   16.039926    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.984237   -0.029706   16.051398    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.006201   -0.011726   18.049524    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.984207    1.952435   18.086484    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.997772    4.034211    9.992694    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985609    6.022078   10.022215    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998396    6.029332   11.988261    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982633    4.014895   11.959653    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.018428    4.021294   13.992054    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.957678    6.019334   14.003994    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000183    6.032276   16.034611    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980258    4.036462   16.070881    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.958912    4.021463   18.068923    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985890    6.058792   18.043398    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.991674    4.028721   19.796203    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.011455   -0.021355   10.003065    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.992542    1.969875   10.007823    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.992733    1.992441   11.952629    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.990958   -0.003491   11.978740    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.992464   -0.014648   13.996492    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.011335    1.986758   13.986534    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.979632    1.992343   16.068383    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.992987   -0.021746   16.046626    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.978246   -0.012987   18.057582    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.991690    1.966617   18.066128    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988414    4.030767    9.991872    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.990139    6.045964    9.998069    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988630    6.028626   11.965371    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.995466    4.012432   11.967006    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.968047    4.025984   13.995744    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.020060    6.039657   13.999453    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989631    6.027759   16.058141    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.998037    4.036931   16.056163    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.029221    4.022255   18.071440    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.985887    6.064724   18.174076    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:35:39  -118.481560  -2.59
iter:   2 12:36:26  -131.855681  -1.89  -2.19
iter:   3 12:37:13  -118.581568  -2.36  -1.69
iter:   4 12:37:59  -117.589745  -2.96  -2.30
iter:   5 12:38:45  -117.521295  -3.66  -2.79
iter:   6 12:39:31  -117.539186c -4.51  -2.99
iter:   7 12:40:19  -117.517498c -4.85  -2.96
iter:   8 12:41:05  -117.505067c -4.55  -3.16
iter:   9 12:41:52  -117.504443c -5.27  -3.51
iter:  10 12:42:39  -117.504495c -5.73  -3.55
iter:  11 12:43:26  -117.504023c -6.02  -3.69
iter:  12 12:44:12  -117.504198c -5.71  -3.73
iter:  13 12:44:59  -117.504417c -5.95  -3.99
iter:  14 12:45:46  -117.504224c -6.48  -4.03c
iter:  15 12:46:34  -117.504144c -6.64  -4.18c
iter:  16 12:47:21  -117.503952c -6.51  -4.23c
iter:  17 12:48:08  -117.503817c -6.95  -4.53c
iter:  18 12:48:56  -117.503985c -7.45c -4.42c

Converged after 18 iterations.

Dipole moment: (-3.215762, 6.946103, 0.162506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -196.947113
Potential:      +22.790322
External:        +0.000000
XC:             +60.902151
Entropy (-ST):   -2.301535
Local:           -3.098577
--------------------------
Free energy:   -118.654753
Extrapolated:  -117.503985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28256    1.33398
  0   307     -0.27671    1.30778
  0   308     -0.23328    1.10060
  0   309     -0.22063    1.03766

  1   306     -0.24623    1.16419
  1   307     -0.23598    1.11395
  1   308     -0.20865    0.97779
  1   309     -0.19002    0.88513


Fermi level: -0.21310

No gap

Forces in eV/Ang:
  0 Pd   -0.00607   -0.00399   -0.02634
  1 Au    0.00827    0.00355   -0.03290
  2 Pd    0.00537   -0.00125    0.00326
  3 Pd    0.00136    0.00070    0.00046
  4 Pd   -0.01773    0.00928   -0.00148
  5 Pd   -0.00057    0.02490    0.03396
  6 Au   -0.01046   -0.00992   -0.00100
  7 Pd   -0.00255    0.00320   -0.01486
  8 Pd   -0.00519    0.01668    0.02041
  9 Pd    0.00645    0.02523   -0.01750
 10 Pd   -0.01119    0.00125   -0.03019
 11 Pd    0.00828   -0.00362   -0.02519
 12 Pd    0.00690   -0.00278    0.00705
 13 Pd    0.00207   -0.00210   -0.00031
 14 Pd    0.01160   -0.00990    0.01462
 15 Pd    0.01516   -0.02868    0.01361
 16 Pd   -0.01383    0.01105    0.00686
 17 Pd    0.00343    0.00016    0.02428
 18 Pd   -0.01242   -0.00940   -0.00139
 19 Pd    0.00516   -0.00115   -0.02207
 20 Pd    0.00572    0.00383    0.03101
 21 Pd    0.00624   -0.00226   -0.02714
 22 Pd   -0.00685    0.00292   -0.02877
 23 Pd   -0.00476   -0.00325   -0.00970
 24 Pd    0.00591    0.00601    0.00617
 25 Au    0.01820    0.00191   -0.00129
 26 Pd   -0.00036   -0.00407    0.00398
 27 Au    0.00587   -0.01964    0.01328
 28 Pd    0.00025   -0.00753    0.00161
 29 Pd    0.00450    0.02064    0.01742
 30 Pd   -0.00568   -0.01926    0.00369
 31 Pd    0.00985    0.00041   -0.03276
 32 Pd   -0.00613   -0.01564   -0.00499
 33 Pd   -0.00590   -0.00123    0.01230
 34 Au    0.00193   -0.00286   -0.00758
 35 Au   -0.02679   -0.00354    0.01133
 36 Pd   -0.01157    0.00733    0.00405
 37 Pd    0.00931    0.01957    0.01032
 38 Au    0.01025    0.00318   -0.00920
 39 Pd    0.00473   -0.01154    0.00775
 40 Au   -0.00439    0.00101    0.01996

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.825    18.825   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     76.581    76.581   1.3% ||
Hamiltonian:                                16.667     0.045   0.0% |
 Atomic:                                     9.120     8.409   0.1% |
  XC Correction:                             0.712     0.712   0.0% |
 Calculate atomic Hamiltonians:              4.682     4.682   0.1% |
 Communicate:                                0.019     0.019   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 2.763     2.763   0.0% |
LCAO initialization:                        70.293     0.381   0.0% |
 LCAO eigensolver:                           5.983     0.002   0.0% |
  Calculate projections:                     0.042     0.042   0.0% |
  DenseAtomicCorrection:                     0.026     0.026   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.286     0.286   0.0% |
  Potential matrix:                          5.583     5.583   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              62.628    62.628   1.0% |
 Set positions (LCAO WFS):                   1.301     0.238   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.747     0.747   0.0% |
  ST tci:                                    0.241     0.241   0.0% |
  mktci:                                     0.073     0.073   0.0% |
PWDescriptor:                                0.681     0.681   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                5906.991   867.049  14.2% |-----|
 Davidson:                                4261.020   863.063  14.1% |-----|
  Apply H:                                 397.353   386.013   6.3% |--|
   HMM T:                                   11.340    11.340   0.2% |
  Subspace diag:                           737.613     0.036   0.0% |
   calc_h_matrix:                          535.110   137.509   2.2% ||
    Apply H:                               397.600   386.098   6.3% |--|
     HMM T:                                 11.503    11.503   0.2% |
   diagonalize:                             11.412    11.412   0.2% |
   rotate_psi:                             191.055   191.055   3.1% ||
  calc. matrices:                         1611.446   807.049  13.2% |----|
   Apply H:                                804.396   781.185  12.8% |----|
    HMM T:                                  23.211    23.211   0.4% |
  diagonalize:                             281.511   281.511   4.6% |-|
  rotate_psi:                              370.034   370.034   6.0% |-|
 Density:                                  476.870     0.006   0.0% |
  Atomic density matrices:                   1.327     1.327   0.0% |
  Mix:                                     158.086   158.086   2.6% ||
  Multipole moments:                         0.092     0.092   0.0% |
  Pseudo density:                          317.359   317.352   5.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              287.447     1.136   0.0% |
  Atomic:                                   98.967    80.961   1.3% ||
   XC Correction:                           18.006    18.006   0.3% |
  Calculate atomic Hamiltonians:           117.725   117.725   1.9% ||
  Communicate:                               0.426     0.426   0.0% |
  Poisson:                                   0.835     0.835   0.0% |
  XC 3D grid:                               68.359    68.359   1.1% |
 Orthonormalize:                            14.604     0.002   0.0% |
  calc_s_matrix:                             2.695     2.695   0.0% |
  inverse-cholesky:                          0.168     0.168   0.0% |
  projections:                               7.797     7.797   0.1% |
  rotate_psi_s:                              3.941     3.941   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      30.790    30.790   0.5% |
-------------------------------------------------------------------
Total:                                              6120.858 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:49:11 2023
