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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 07:56:43 2023
Arch:   x86_64
Pid:    3744
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.64 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |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     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  39 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 07:58:48  -148.112916
iter:   2 07:59:29  -140.404016  -1.30  -1.21
iter:   3 08:00:12  -157.644161  -1.38  -1.26
iter:   4 08:00:54  -132.779929  -1.52  -1.20
iter:   5 08:01:36  -122.255607  -0.63  -1.33
iter:   6 08:02:19  -118.312331  -1.75  -1.71
iter:   7 08:03:01  -117.049824  -2.31  -1.81
iter:   8 08:03:42  -116.653099  -1.99  -1.85
iter:   9 08:04:23  -115.496833  -2.57  -1.93
iter:  10 08:05:06  -115.114888  -2.59  -2.01
iter:  11 08:05:48  -114.946279  -2.65  -2.09
iter:  12 08:06:31  -114.763340  -3.03  -2.19
iter:  13 08:07:13  -114.652432c -3.06  -2.30
iter:  14 08:07:55  -114.915232c -3.26  -2.47
iter:  15 08:08:37  -114.668491c -3.46  -2.38
iter:  16 08:09:20  -114.614322  -3.75  -2.58
iter:  17 08:10:03  -114.594042c -3.96  -2.77
iter:  18 08:10:46  -114.589815c -4.14  -2.94
iter:  19 08:11:28  -114.586657c -4.42  -3.07
iter:  20 08:12:10  -114.587224c -5.08  -3.21
iter:  21 08:12:53  -114.586608c -5.03  -3.33
iter:  22 08:13:35  -114.588078c -5.20  -3.34
iter:  23 08:14:17  -114.585039c -5.52  -3.38
iter:  24 08:14:59  -114.585093c -5.92  -3.77
iter:  25 08:15:43  -114.585118c -6.18  -3.85
iter:  26 08:16:25  -114.585192c -6.09  -3.95
iter:  27 08:17:08  -114.585060c -6.59  -4.05c
iter:  28 08:17:50  -114.585131c -6.98  -4.14c
iter:  29 08:18:31  -114.584835c -6.73  -4.18c
iter:  30 08:19:14  -114.584973c -6.83  -3.95
iter:  31 08:19:56  -114.584971c -6.97  -4.33c
iter:  32 08:20:40  -114.585011c -7.23  -4.46c
iter:  33 08:21:21  -114.585076c -7.32  -4.63c
iter:  34 08:22:03  -114.585037c -7.96c -4.84c

Converged after 34 iterations.

Dipole moment: (-3.966271, -0.160828, -0.001823) |e|*Ang

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

Kinetic:       -177.817366
Potential:      +10.980695
External:        +0.000000
XC:             +56.303310
Entropy (-ST):   -2.195578
Local:           -2.953887
--------------------------
Free energy:   -115.682826
Extrapolated:  -114.585037

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47133    1.37104
  0   299     -0.45756    1.31024
  0   300     -0.43203    1.19079
  0   301     -0.38967    0.98137

  1   298     -0.43794    1.21906
  1   299     -0.42596    1.16138
  1   300     -0.41370    1.10114
  1   301     -0.33845    0.73194


Fermi level: -0.39340

No gap

Forces in eV/Ang:
  0 Pd   -0.10447   -0.10041    0.19056
  1 Au    0.00501    0.01182   -0.30620
  2 Pd   -0.02997   -0.11561   -0.00498
  3 Pd   -0.10479   -0.15195   -0.05519
  4 Pd   -0.00371   -0.13561   -0.13345
  5 Pd   -0.29682    0.00278   -0.23379
  6 Au    0.17100   -0.16637    0.12744
  7 Pd   -0.11486   -0.21786    0.18107
  8 Pd    0.07846   -0.02704   -0.05766
  9 Pd   -0.00218    0.00473    0.02334
 10 Pd    0.03268    0.09346    0.07750
 11 Pd   -0.00045   -0.00941    0.23347
 12 Pd    0.11467    0.12013   -0.07625
 13 Pd   -0.09810    0.15546   -0.08076
 14 Pd    0.26791    0.12683   -0.14194
 15 Pd   -0.27775    0.00061    0.00207
 16 Pd    0.26915    0.10957   -0.05074
 17 Pd   -0.10559    0.23226    0.21165
 18 Pd    0.21062    0.03274    0.06319
 19 Pd   -0.00303   -0.01235   -0.24177
 20 Pd    0.10417   -0.09499    0.13963
 21 Pd    0.00586   -0.14095    0.11848
 22 Pd    0.03534   -0.12378   -0.26204
 23 Pd    0.10391   -0.00141   -0.21450
 24 Au    0.00702   -0.17100   -0.17574
 25 Pd    0.27237   -0.24707   -0.27261
 26 Au   -0.17082   -0.17677    0.48462
 27 Pd    0.11288   -0.08936    0.10918
 28 Pd   -0.07746   -0.02340   -0.01644
 29 Pd    0.00087   -0.13380    0.16017
 30 Pd   -0.04292    0.08597    0.02466
 31 Pd    0.00335    0.13153    0.11231
 32 Pd   -0.12247    0.13047   -0.32111
 33 Au    0.15652    0.00205   -0.32703
 34 Au   -0.34212    0.16945   -0.18353
 35 Pd    0.28357    0.27616   -0.04935
 36 Pd   -0.27623    0.11662    0.20710
 37 Au    0.17045    0.12246    0.15901
 38 Pd   -0.21673    0.02819    0.10769
 39 Au   -0.00408    0.18559    0.48662

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      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     2.977762   -0.010041   10.019056    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.994158    2.006630    9.969380    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985213    1.993886   12.004950    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983178   -0.015195   11.999928    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987838   -0.013561   13.997550    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.963975    2.005726   13.987516    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.005309    1.988811   16.029087    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982171   -0.021786   16.034450    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996055   -0.002704   18.016024    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993439    2.005921   18.024125    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.991478    4.020241   10.007750    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993612    6.015402   10.023347    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999676    6.028356   11.997823    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983847    4.026441   11.997371    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.015001    4.023578   13.996701    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.965882    6.016403   14.011103    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.015125    6.027299   16.011269    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983098    4.034121   16.037508    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.009271    4.014169   18.028109    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993354    6.015108   17.997613    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.009521   -0.009499   10.013963    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983348    1.991353   10.011848    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.002638    1.993070   11.979244    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.993152   -0.000141   11.983997    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.999807   -0.017100   13.993321    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.009999    1.980741   13.983634    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.982023    1.987771   16.064805    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.994050   -0.008936   16.027261    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.991358   -0.002340   18.020146    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982849    1.992068   18.037807    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.994813    4.019492   10.002466    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983097    6.029496   10.011231    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.986858    6.029390   11.973336    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.998413    4.011100   11.972744    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.964893    4.027841   13.992542    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.011118    6.043959   14.005960    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.971482    6.028005   16.037052    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.999806    4.023141   16.032243    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.977431    4.013714   18.032559    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982354    6.034901   18.070452    ( 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 08:23:32  -123.458518  -1.41
iter:   2 08:24:15  -170.138606  -1.09  -1.76
iter:   3 08:24:58  -120.202886  -1.72  -1.35
iter:   4 08:25:40  -115.430327  -2.12  -1.96
iter:   5 08:26:23  -114.996922  -2.86  -2.31
iter:   6 08:27:06  -114.866680  -2.72  -2.47
iter:   7 08:27:47  -114.923346c -3.57  -2.60
iter:   8 08:28:31  -114.788324c -3.72  -2.51
iter:   9 08:29:13  -114.756431c -4.01  -2.76
iter:  10 08:29:56  -114.753016c -4.27  -2.95
iter:  11 08:30:39  -114.750468c -4.81  -3.06
iter:  12 08:31:22  -114.746351c -4.63  -3.14
iter:  13 08:32:02  -114.747433c -4.71  -3.30
iter:  14 08:32:43  -114.747936c -5.23  -3.47
iter:  15 08:33:28  -114.747999c -5.36  -3.37
iter:  16 08:34:09  -114.746607c -5.35  -3.57
iter:  17 08:34:51  -114.746486c -5.57  -3.73
iter:  18 08:35:33  -114.746672c -5.70  -3.81
iter:  19 08:36:16  -114.746206c -6.10  -3.79
iter:  20 08:37:00  -114.746365c -6.36  -3.98
iter:  21 08:37:42  -114.745727c -6.19  -3.98
iter:  22 08:38:25  -114.745865c -6.87  -4.10c
iter:  23 08:39:07  -114.745865c -7.10  -4.31c
iter:  24 08:39:48  -114.745873c -6.94  -4.38c
iter:  25 08:40:30  -114.746009c -6.87  -4.45c
iter:  26 08:41:13  -114.745989c -7.45c -4.66c

Converged after 26 iterations.

Dipole moment: (-3.869702, 4.482873, -0.004724) |e|*Ang

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

Kinetic:       -182.320211
Potential:      +14.864371
External:        +0.000000
XC:             +56.794485
Entropy (-ST):   -2.210771
Local:           -2.979249
--------------------------
Free energy:   -115.851375
Extrapolated:  -114.745989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46798    1.34608
  0   299     -0.46044    1.31246
  0   300     -0.43136    1.17601
  0   301     -0.39124    0.97726

  1   298     -0.44277    1.23068
  1   299     -0.42060    1.12341
  1   300     -0.40759    1.05893
  1   301     -0.34822    0.76653


Fermi level: -0.39579

No gap

Forces in eV/Ang:
  0 Pd   -0.01585   -0.04188    0.01755
  1 Au   -0.02726   -0.01461   -0.16503
  2 Pd    0.07955   -0.02679   -0.11307
  3 Pd   -0.01726    0.04237   -0.06838
  4 Pd    0.03213   -0.01152   -0.03564
  5 Pd    0.00763   -0.05539   -0.04465
  6 Au    0.00257    0.01631   -0.01608
  7 Pd    0.00737   -0.00105   -0.04530
  8 Pd    0.04871   -0.04262    0.07863
  9 Pd   -0.05660   -0.00432    0.15018
 10 Pd    0.06327    0.04352   -0.02662
 11 Pd   -0.03105    0.00907    0.02068
 12 Pd   -0.01015    0.01455   -0.05412
 13 Pd   -0.03335   -0.03141   -0.13762
 14 Pd   -0.01540    0.00261   -0.02517
 15 Pd   -0.04971    0.06835   -0.03720
 16 Pd   -0.05580    0.01527    0.06260
 17 Pd   -0.00378   -0.02919    0.01839
 18 Pd    0.08249    0.03770    0.08159
 19 Pd   -0.02987    0.00841    0.03445
 20 Pd    0.02302   -0.03908   -0.00759
 21 Pd    0.02879   -0.09229   -0.01647
 22 Pd   -0.04613   -0.00300   -0.06517
 23 Pd    0.01324   -0.04188   -0.06074
 24 Au   -0.03898    0.03883    0.01825
 25 Pd   -0.02912    0.04451    0.02745
 26 Au    0.01087    0.04368   -0.14990
 27 Pd   -0.00038   -0.04662    0.04328
 28 Pd   -0.04894   -0.06928    0.11941
 29 Pd    0.04624   -0.05461    0.10202
 30 Pd   -0.04210    0.03986   -0.01946
 31 Pd    0.02432    0.08018   -0.01853
 32 Pd    0.02227   -0.00467   -0.05702
 33 Au   -0.03245    0.05537    0.06092
 34 Au    0.09899   -0.03905    0.03162
 35 Pd    0.03665   -0.04175   -0.03953
 36 Pd    0.05887   -0.00818    0.03485
 37 Au   -0.04195    0.03057   -0.03566
 38 Pd   -0.06907    0.05696    0.09018
 39 Au    0.01588    0.05098    0.26774

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      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     2.974665   -0.015827   10.023509    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.991352    2.005251    9.947798    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993191    1.989483   11.992961    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.979927   -0.012804   11.991966    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991175   -0.016628   13.991970    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.960726    1.999924   13.979616    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.007916    1.988258   16.029132    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981380   -0.024872   16.032146    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002262   -0.007566   18.023527    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.987442    2.005530   18.040277    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998595    4.026105   10.006002    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.990332    6.016230   10.028717    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000172    6.031531   11.991075    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978991    4.025253   11.981759    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.017036    4.025585   13.992108    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.956848    6.023618   14.007209    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.012918    6.030406   16.017176    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981257    4.034216   16.042338    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.020845    4.018591   18.037574    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990163    6.015826   17.997943    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.013371   -0.014917   10.015070    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.986464    1.979697   10.011729    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.998258    1.991063   11.968794    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.995968   -0.004575   11.974664    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.995793   -0.015341   13.992844    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.010649    1.982059   13.982805    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.980837    1.989962   16.055620    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.995552   -0.015072   16.033315    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.985140   -0.009964   18.032511    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.987736    1.984483   18.050751    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.989788    4.024869   10.000751    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.985707    6.039746   10.010811    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.987533    6.030679   11.962939    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.997130    4.016966   11.974701    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.970656    4.026038   13.993368    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.018855    6.043330   14.001118    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.973916    6.028736   16.043555    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.997712    4.028036   16.030655    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.967189    4.020104   18.043537    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.983972    6.042811   18.105327    ( 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 08:42:17  -118.020868  -2.29
iter:   2 08:43:01  -148.695862  -1.40  -1.95
iter:   3 08:43:43  -117.840627  -2.00  -1.48
iter:   4 08:44:27  -114.969063  -2.47  -2.09
iter:   5 08:45:08  -114.820926  -3.30  -2.64
iter:   6 08:45:51  -114.786978c -3.74  -2.86
iter:   7 08:46:34  -114.792859c -4.23  -3.06
iter:   8 08:47:16  -114.778687c -4.79  -3.00
iter:   9 08:47:58  -114.776888c -4.64  -3.23
iter:  10 08:48:41  -114.775667c -5.08  -3.38
iter:  11 08:49:24  -114.774647c -5.52  -3.47
iter:  12 08:50:06  -114.773871c -5.27  -3.60
iter:  13 08:50:47  -114.773638c -5.90  -3.85
iter:  14 08:51:30  -114.775189c -5.70  -3.89
iter:  15 08:52:14  -114.773404c -6.08  -3.73
iter:  16 08:52:56  -114.773453c -6.42  -3.92
iter:  17 08:53:39  -114.773584c -6.58  -4.28c
iter:  18 08:54:22  -114.773577c -6.97  -4.38c
iter:  19 08:55:05  -114.773567c -7.01  -4.50c
iter:  20 08:55:48  -114.773491c -7.14  -4.63c
iter:  21 08:56:30  -114.773668c -7.50c -4.71c

Converged after 21 iterations.

Dipole moment: (-3.822098, 6.138932, -0.004559) |e|*Ang

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

Kinetic:       -185.909583
Potential:      +17.843715
External:        +0.000000
XC:             +57.375644
Entropy (-ST):   -2.212431
Local:           -2.977229
--------------------------
Free energy:   -115.879884
Extrapolated:  -114.773668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47022    1.34784
  0   299     -0.46086    1.30607
  0   300     -0.43263    1.17328
  0   301     -0.39159    0.96988

  1   298     -0.44432    1.22933
  1   299     -0.42387    1.13051
  1   300     -0.40324    1.02807
  1   301     -0.35268    0.77899


Fermi level: -0.39762

No gap

Forces in eV/Ang:
  0 Pd    0.01755   -0.02031   -0.05427
  1 Au   -0.00299   -0.03130   -0.13652
  2 Pd    0.00852    0.02131   -0.06711
  3 Pd    0.03132    0.04008   -0.06354
  4 Pd   -0.02181    0.03162   -0.01367
  5 Pd    0.01976    0.00984   -0.03010
  6 Au   -0.03095    0.02376    0.01129
  7 Pd    0.02311    0.03852   -0.00607
  8 Pd    0.04006   -0.01498    0.05550
  9 Pd   -0.00413   -0.02143    0.06199
 10 Pd   -0.00410    0.02333   -0.03597
 11 Pd   -0.02055    0.02859   -0.03765
 12 Pd   -0.01324   -0.02043   -0.01931
 13 Pd    0.02908   -0.03869   -0.01969
 14 Pd   -0.00166   -0.02175   -0.01298
 15 Pd    0.04102   -0.02111   -0.03741
 16 Pd   -0.07720   -0.02017    0.05875
 17 Pd    0.01427   -0.02893   -0.03716
 18 Pd    0.00178    0.02519    0.03250
 19 Pd   -0.01971    0.01890    0.04595
 20 Pd   -0.01383   -0.01015   -0.04412
 21 Pd    0.02141   -0.01698   -0.00535
 22 Pd   -0.02718    0.01753   -0.03841
 23 Pd   -0.02413    0.00812    0.05274
 24 Au    0.02094   -0.00791   -0.01941
 25 Pd    0.00043    0.00158   -0.00924
 26 Au    0.01200    0.01264    0.02017
 27 Pd   -0.01819   -0.01919    0.04062
 28 Pd   -0.04521   -0.00106    0.04513
 29 Pd    0.01158   -0.01411    0.00419
 30 Pd   -0.00438    0.01272   -0.02473
 31 Pd    0.02234    0.00867   -0.04963
 32 Pd   -0.00126   -0.01402    0.04410
 33 Au   -0.00792   -0.02104   -0.01980
 34 Au   -0.02031    0.01473   -0.02445
 35 Pd   -0.01827    0.00007   -0.01654
 36 Pd    0.06754   -0.01498    0.00899
 37 Au   -0.00094    0.02409    0.09827
 38 Pd   -0.01228    0.01533    0.02617
 39 Au    0.01381   -0.01587    0.15075

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |       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     2.975069   -0.021992   10.019077    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.989626    2.000268    9.916653    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998013    1.989733   11.977810    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982189   -0.006891   11.978950    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989679   -0.014409   13.986650    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.960291    1.998562   13.970323    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.005770    1.990397   16.031452    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.983604   -0.022154   16.031214    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.011277   -0.012133   18.034563    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983998    2.002363   18.056793    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001587    4.032694   10.000556    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985885    6.020586   10.027294    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999192    6.030846   11.984727    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980214    4.020127   11.971117    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.019272    4.024198   13.987307    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.956752    6.024091   14.000117    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002540    6.029666   16.027948    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981793    4.031501   16.040605    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.027780    4.024414   18.046992    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985862    6.018751   18.003195    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.013845   -0.019451   10.010185    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.990985    1.970980   10.011586    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.992557    1.991875   11.956963    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.994501   -0.005553   11.976426    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.996862   -0.016574   13.988909    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.012544    1.981523   13.979586    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.981000    1.991787   16.056798    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.994346   -0.021184   16.042508    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.975402   -0.013870   18.044635    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.991691    1.978144   18.058393    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.986542    4.029693    9.996603    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.990103    6.046576   10.004274    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.986991    6.030055   11.962384    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.996285    4.016814   11.971019    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.968629    4.028199   13.989301    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.021559    6.044588   13.996216    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.983007    6.027634   16.049070    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.997538    4.034431   16.044585    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.959380    4.025454   18.053037    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.986657    6.045386   18.145803    ( 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 08:57:34  -116.232526  -2.34
iter:   2 08:58:17  -125.616025  -1.91  -2.13
iter:   3 08:59:01  -115.660533  -2.31  -1.76
iter:   4 08:59:43  -114.875283  -2.99  -2.29
iter:   5 09:00:26  -114.825623  -3.62  -2.75
iter:   6 09:01:08  -114.810557c -4.10  -2.86
iter:   7 09:01:50  -114.795990c -4.68  -3.03
iter:   8 09:02:29  -114.793858c -4.54  -3.26
iter:   9 09:03:12  -114.792736c -5.24  -3.39
iter:  10 09:03:55  -114.791514c -5.58  -3.51
iter:  11 09:04:35  -114.793544c -5.69  -3.67
iter:  12 09:05:18  -114.791337c -5.50  -3.57
iter:  13 09:06:00  -114.791590c -6.14  -3.83
iter:  14 09:06:43  -114.791321c -6.46  -4.03c
iter:  15 09:07:25  -114.791406c -6.10  -3.92
iter:  16 09:08:09  -114.791574c -6.32  -4.21c
iter:  17 09:08:51  -114.791291c -7.06  -4.18c
iter:  18 09:09:33  -114.791346c -6.94  -4.35c
iter:  19 09:10:17  -114.791172c -6.90  -4.42c
iter:  20 09:11:00  -114.791257c -7.64c -4.71c

Converged after 20 iterations.

Dipole moment: (-3.813083, 6.885204, -0.006178) |e|*Ang

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

Kinetic:       -190.265717
Potential:      +21.445124
External:        +0.000000
XC:             +58.127174
Entropy (-ST):   -2.212640
Local:           -2.991519
--------------------------
Free energy:   -115.897577
Extrapolated:  -114.791257

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47621    1.35772
  0   299     -0.46312    1.29936
  0   300     -0.43646    1.17376
  0   301     -0.39352    0.96083

  1   298     -0.44592    1.21924
  1   299     -0.42998    1.14218
  1   300     -0.40125    0.99946
  1   301     -0.35864    0.78961


Fermi level: -0.40135

No gap

Forces in eV/Ang:
  0 Pd    0.00849    0.00207   -0.06836
  1 Au    0.00673   -0.00708   -0.08217
  2 Pd   -0.00720    0.02687   -0.03221
  3 Pd    0.02116    0.01789   -0.01834
  4 Pd    0.00391    0.01720    0.02011
  5 Pd    0.01550    0.01051    0.01615
  6 Au   -0.01665    0.00373    0.02708
  7 Pd    0.00279    0.01194   -0.01142
  8 Pd    0.01337    0.01639    0.02074
  9 Pd    0.01186   -0.00517   -0.00634
 10 Pd   -0.02253   -0.00171   -0.04209
 11 Pd    0.00772    0.01185   -0.05380
 12 Pd    0.00214   -0.01879    0.01961
 13 Pd    0.02141   -0.02901   -0.01084
 14 Pd   -0.02019   -0.01253    0.01453
 15 Pd    0.01518   -0.00924    0.01413
 16 Pd   -0.00578   -0.00492    0.00268
 17 Pd    0.00674   -0.00094   -0.01763
 18 Pd   -0.01409   -0.00755    0.01568
 19 Pd    0.00575    0.00558    0.01405
 20 Pd   -0.00410   -0.00262   -0.04806
 21 Pd    0.00261    0.01337   -0.01521
 22 Pd   -0.00295    0.01864   -0.02226
 23 Pd   -0.01871    0.02170    0.02439
 24 Au    0.01010    0.01148    0.01595
 25 Pd   -0.01516    0.02502    0.01455
 26 Au    0.02247    0.00212    0.05724
 27 Pd   -0.01796    0.00330    0.04739
 28 Pd   -0.01619    0.02053    0.00219
 29 Pd   -0.00765   -0.00021   -0.02188
 30 Pd    0.01364    0.00241   -0.02777
 31 Pd   -0.00718   -0.02580   -0.03272
 32 Pd    0.00214   -0.01265    0.01639
 33 Au   -0.00610   -0.03300   -0.04112
 34 Au    0.00915   -0.00809    0.00959
 35 Pd   -0.02011   -0.02572    0.02147
 36 Pd    0.02126   -0.00233    0.01299
 37 Au   -0.01173   -0.00787    0.06914
 38 Pd    0.00401   -0.01025   -0.00002
 39 Au   -0.00864   -0.01554    0.05975

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |       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     2.975621   -0.024816   10.009054    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.989477    1.997547    9.890803    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000145    1.992611   11.966117    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985066   -0.002194   11.970780    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990620   -0.012101   13.986719    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.961467    1.998359   13.968107    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.003477    1.991287   16.036143    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.984360   -0.020536   16.028872    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.017224   -0.012158   18.042353    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983371    2.000647   18.064225    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000816    4.035699    9.992555    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985017    6.023703   10.020469    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999430    6.028742   11.984204    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982467    4.014307   11.962880    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.017601    4.022544   13.986930    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.956630    6.024568   13.999314    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998504    6.029549   16.032659    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982420    4.030797   16.038834    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.030495    4.025977   18.054141    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984765    6.020532   18.006604    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.014353   -0.022419   10.002179    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.993346    1.967697   10.009379    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.989552    1.994264   11.947822    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.992099   -0.003697   11.978132    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.997692   -0.014941   13.989922    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.011190    1.985170   13.980444    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.983930    1.992993   16.063650    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.991821   -0.023888   16.053454    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.968845   -0.013756   18.051187    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.992812    1.974495   18.060454    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.986430    4.032694    9.991021    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.990881    6.047189    9.997676    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.987230    6.028429   11.961961    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.994967    4.013335   11.964239    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.970528    4.027303   13.989650    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.021379    6.041219   13.996830    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.988998    6.027242   16.054154    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.995401    4.036277   16.058249    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.955261    4.026951   18.058302    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.986512    6.045811   18.174195    ( 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 09:12:03  -115.425961  -2.63
iter:   2 09:12:46  -115.992974  -2.45  -2.26
iter:   3 09:13:28  -116.165110  -2.76  -2.23
iter:   4 09:14:08  -114.822958  -3.42  -2.14
iter:   5 09:14:50  -114.807106  -4.46  -3.04
iter:   6 09:15:30  -114.802211c -4.65  -3.21
iter:   7 09:16:12  -114.799828c -4.79  -3.34
iter:   8 09:16:55  -114.799491c -5.41  -3.60
iter:   9 09:17:38  -114.799264c -5.80  -3.66
iter:  10 09:18:19  -114.801667c -5.63  -3.79
iter:  11 09:19:01  -114.799230c -6.04  -3.61
iter:  12 09:19:43  -114.799398c -6.61  -3.93
iter:  13 09:20:24  -114.799272c -6.23  -4.08c
iter:  14 09:21:08  -114.799193c -6.70  -4.30c
iter:  15 09:21:50  -114.799115c -6.72  -4.41c
iter:  16 09:22:33  -114.799010c -7.26  -4.52c
iter:  17 09:23:14  -114.799181c -7.61c -4.58c

Converged after 17 iterations.

Dipole moment: (-3.868795, 6.707635, -0.005830) |e|*Ang

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

Kinetic:       -194.106588
Potential:      +24.647287
External:        +0.000000
XC:             +58.762114
Entropy (-ST):   -2.211623
Local:           -2.996183
--------------------------
Free energy:   -115.904993
Extrapolated:  -114.799181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48207    1.36604
  0   299     -0.46690    1.29861
  0   300     -0.44087    1.17600
  0   301     -0.39617    0.95438

  1   298     -0.44856    1.21302
  1   299     -0.43533    1.14905
  1   300     -0.40047    0.97588
  1   301     -0.36340    0.79351


Fermi level: -0.40530

No gap

Forces in eV/Ang:
  0 Pd   -0.00386    0.00152   -0.03426
  1 Au    0.01014    0.00455   -0.03216
  2 Pd    0.00196   -0.00045    0.00462
  3 Pd    0.00053   -0.00042    0.00069
  4 Pd   -0.01369    0.01339    0.01122
  5 Pd    0.00262    0.01660    0.02711
  6 Au    0.00040   -0.00316    0.00656
  7 Pd   -0.00257    0.00049    0.00141
  8 Pd   -0.00337    0.01108    0.00430
  9 Pd    0.01146    0.00584   -0.02273
 10 Pd   -0.01433   -0.00342   -0.03712
 11 Pd    0.01162   -0.00297   -0.03368
 12 Pd    0.00617    0.00101    0.00908
 13 Pd    0.00570   -0.00118    0.00169
 14 Pd   -0.01535   -0.01036    0.01299
 15 Pd    0.01734   -0.01557    0.00962
 16 Pd    0.00700    0.00101   -0.00178
 17 Pd   -0.00065    0.00797   -0.00174
 18 Pd   -0.01141   -0.01061    0.00731
 19 Pd    0.01102   -0.00254   -0.00322
 20 Pd    0.00492    0.00191   -0.03339
 21 Pd   -0.00931    0.01105   -0.03649
 22 Pd   -0.00309   -0.00242   -0.01015
 23 Pd    0.00692    0.00655    0.00240
 24 Au    0.01184    0.00854    0.01274
 25 Pd    0.00014    0.00678    0.01422
 26 Au   -0.00426   -0.00674    0.02915
 27 Pd    0.00339   -0.00733    0.01785
 28 Pd   -0.00308    0.01287   -0.00012
 29 Pd   -0.00733    0.00364    0.01086
 30 Pd    0.01072   -0.00270   -0.03844
 31 Pd   -0.00894   -0.02241   -0.01072
 32 Pd   -0.00494    0.00124    0.00867
 33 Au    0.00488   -0.00639   -0.01911
 34 Au   -0.00046   -0.00627    0.00910
 35 Pd   -0.01192   -0.00793    0.02138
 36 Pd   -0.00965    0.00591    0.00873
 37 Au    0.00867    0.00496    0.03477
 38 Pd    0.00146   -0.01036    0.00905
 39 Au   -0.00725   -0.00610    0.00006

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.921    17.921   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     70.424    70.424   1.4% ||
Hamiltonian:                                11.445     0.061   0.0% |
 Atomic:                                     2.826     2.005   0.0% |
  XC Correction:                             0.821     0.821   0.0% |
 Calculate atomic Hamiltonians:              5.609     5.609   0.1% |
 Communicate:                                0.037     0.037   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 2.867     2.867   0.1% |
LCAO initialization:                        73.666     0.388   0.0% |
 LCAO eigensolver:                           6.015     0.002   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.361     0.361   0.0% |
  Potential matrix:                          5.528     5.528   0.1% |
  Sum over cells:                            0.048     0.048   0.0% |
 LCAO to grid:                              65.946    65.946   1.3% ||
 Set positions (LCAO WFS):                   1.316     0.302   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.702     0.702   0.0% |
  ST tci:                                    0.240     0.240   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                0.512     0.512   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                5003.771   307.369   5.9% |-|
 Davidson:                                4067.439   804.845  15.5% |-----|
  Apply H:                                 400.148   390.772   7.5% |--|
   HMM T:                                    9.376     9.376   0.2% |
  Subspace diag:                           693.713     0.032   0.0% |
   calc_h_matrix:                          506.834   111.221   2.1% ||
    Apply H:                               395.613   386.172   7.4% |--|
     HMM T:                                  9.442     9.442   0.2% |
   diagonalize:                             12.686    12.686   0.2% |
   rotate_psi:                             174.161   174.161   3.3% ||
  calc. matrices:                         1467.462   673.219  12.9% |----|
   Apply H:                                794.243   775.440  14.9% |-----|
    HMM T:                                  18.804    18.804   0.4% |
  diagonalize:                             354.980   354.980   6.8% |--|
  rotate_psi:                              346.290   346.290   6.7% |--|
 Density:                                  387.179     0.006   0.0% |
  Atomic density matrices:                   1.313     1.313   0.0% |
  Mix:                                     157.602   157.602   3.0% ||
  Multipole moments:                         0.108     0.108   0.0% |
  Pseudo density:                          228.150   228.144   4.4% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              226.960     1.523   0.0% |
  Atomic:                                   33.442    14.367   0.3% |
   XC Correction:                           19.076    19.076   0.4% |
  Calculate atomic Hamiltonians:           124.736   124.736   2.4% ||
  Communicate:                               1.322     1.322   0.0% |
  Poisson:                                   0.918     0.918   0.0% |
  XC 3D grid:                               65.019    65.019   1.2% |
 Orthonormalize:                            14.824     0.002   0.0% |
  calc_s_matrix:                             2.344     2.344   0.0% |
  inverse-cholesky:                          0.229     0.229   0.0% |
  projections:                               8.386     8.386   0.2% |
  rotate_psi_s:                              3.862     3.862   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      26.904    26.904   0.5% |
-------------------------------------------------------------------
Total:                                              5204.671 100.0%

Memory usage: 1008.73 MiB
Date: Mon Mar 27 09:23:28 2023
