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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 09:47:34 2023
Arch:   x86_64
Pid:    70349
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.66 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |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 Au     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 09:50:04  -151.919363
iter:   2 09:50:58  -145.156947  -1.28  -1.20
iter:   3 09:51:40  -159.969116  -1.42  -1.26
iter:   4 09:52:27  -135.816166  -1.56  -1.20
iter:   5 09:53:10  -124.599802  -0.67  -1.32
iter:   6 09:53:51  -121.251019  -1.72  -1.68
iter:   7 09:54:39  -120.381960  -2.23  -1.79
iter:   8 09:55:33  -119.368528  -1.92  -1.83
iter:   9 09:56:22  -118.093304  -2.53  -1.95
iter:  10 09:57:08  -117.861686  -2.82  -2.04
iter:  11 09:57:52  -117.612820  -2.90  -2.10
iter:  12 09:58:36  -117.402303  -3.05  -2.19
iter:  13 09:59:17  -117.294861  -2.89  -2.31
iter:  14 10:00:01  -117.307716c -3.54  -2.54
iter:  15 10:00:44  -117.334160c -3.62  -2.61
iter:  16 10:01:25  -117.247468c -3.90  -2.58
iter:  17 10:02:06  -117.240597c -4.12  -2.88
iter:  18 10:02:47  -117.238025c -4.24  -3.03
iter:  19 10:03:29  -117.235513c -4.78  -3.21
iter:  20 10:04:13  -117.235835c -5.30  -3.39
iter:  21 10:05:00  -117.236482c -5.02  -3.45
iter:  22 10:05:48  -117.234973c -5.57  -3.32
iter:  23 10:06:35  -117.234234c -5.91  -3.57
iter:  24 10:07:21  -117.234234c -5.92  -3.68
iter:  25 10:08:09  -117.234502c -5.76  -3.75
iter:  26 10:08:56  -117.234399c -6.28  -3.84
iter:  27 10:09:43  -117.234938c -6.27  -3.92
iter:  28 10:10:30  -117.234497c -5.81  -3.85
iter:  29 10:11:18  -117.234229c -6.25  -3.61
iter:  30 10:12:04  -117.234221c -7.05  -4.26c
iter:  31 10:12:51  -117.234203c -6.99  -4.41c
iter:  32 10:13:38  -117.234240c -7.25  -4.55c
iter:  33 10:14:24  -117.234232c -7.76c -4.68c

Converged after 33 iterations.

Dipole moment: (-3.973297, -0.157792, 0.032546) |e|*Ang

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

Kinetic:       -183.650303
Potential:      +14.485552
External:        +0.000000
XC:             +55.890588
Entropy (-ST):   -2.194030
Local:           -2.863055
--------------------------
Free energy:   -118.331248
Extrapolated:  -117.234232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34535    1.41375
  0   304     -0.33368    1.36423
  0   305     -0.30924    1.25387
  0   306     -0.26383    1.03251

  1   303     -0.31146    1.26422
  1   304     -0.29605    1.19124
  1   305     -0.28586    1.14171
  1   306     -0.24582    0.94250


Fermi level: -0.25733

No gap

Forces in eV/Ang:
  0 Pd   -0.10170   -0.10126    0.18906
  1 Au    0.00458    0.00461   -0.29004
  2 Pd   -0.03164   -0.12615    0.01165
  3 Pd   -0.10348   -0.15567   -0.05112
  4 Pd    0.00122   -0.13637   -0.14562
  5 Pd   -0.29335    0.01927   -0.24819
  6 Au    0.14631   -0.20032    0.08658
  7 Pd   -0.12036   -0.23402    0.28023
  8 Pd    0.05933   -0.02736   -0.06925
  9 Pd   -0.00370   -0.10022    0.21445
 10 Pd    0.02248    0.09573    0.07897
 11 Pd   -0.00038   -0.00987    0.24478
 12 Pd    0.11617    0.12098   -0.05994
 13 Pd   -0.09783    0.16147   -0.11260
 14 Pd    0.26385    0.12592   -0.13323
 15 Pd   -0.27755   -0.01403   -0.01473
 16 Pd    0.24824    0.14665   -0.10008
 17 Pd   -0.11448    0.24354    0.13046
 18 Pd    0.07637    0.02242    0.25349
 19 Pd   -0.00580    0.11893   -0.05406
 20 Au    0.00154    0.00445   -0.57192
 21 Pd    0.10000   -0.09694    0.13924
 22 Pd    0.00542   -0.13745    0.11243
 23 Pd    0.04059   -0.12888   -0.25225
 24 Pd    0.10311    0.00144   -0.22181
 25 Au   -0.00008   -0.17120   -0.17973
 26 Pd    0.27525   -0.24262   -0.27626
 27 Au   -0.14197   -0.21594    0.44445
 28 Pd    0.11374   -0.09268    0.09519
 29 Pd   -0.05763   -0.02214   -0.02420
 30 Pd    0.00128   -0.16115    0.15981
 31 Pd   -0.03729    0.08532    0.02576
 32 Pd    0.00414    0.13057    0.10833
 33 Pd   -0.12196    0.12943   -0.30917
 34 Au    0.15929    0.00100   -0.32192
 35 Au   -0.34070    0.17095   -0.17270
 36 Pd    0.28299    0.27266   -0.06103
 37 Pd   -0.24105    0.15471    0.15724
 38 Au    0.17454    0.12859    0.23067
 39 Pd   -0.09366    0.02017    0.30009
 40 Au   -0.00450    0.21590    0.46676

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.978039   -0.010126   10.018906    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.994115    2.005909    9.970996    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985045    1.992833   12.006612    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983309   -0.015567   12.000335    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988331   -0.013637   13.996333    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.964322    2.007375   13.986077    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.002841    1.985415   16.025001    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981621   -0.023402   16.044366    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.994143   -0.002736   18.014865    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993287    1.995426   18.043235    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990458    4.020468   10.007897    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993619    6.015356   10.024478    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999827    6.028441   11.999453    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983875    4.027042   11.994188    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.014595    4.023487   13.997572    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.965902    6.014940   14.009422    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.013033    6.031008   16.006335    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982210    4.035249   16.029389    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.995847    4.013138   18.047140    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993077    6.028236   18.016384    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993811    4.011340   19.970046    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.009105   -0.009694   10.013924    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983304    1.991702   10.011243    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.003164    1.992560   11.980223    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993073    0.000144   11.983266    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999097   -0.017120   13.992922    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.010286    1.981186   13.983269    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.984907    1.983853   16.060788    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994136   -0.009268   16.025862    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.993342   -0.002214   18.019370    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982890    1.989332   18.037771    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.995376    4.019427   10.002576    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983176    6.029400   10.010833    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986908    6.029286   11.974531    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.998691    4.010996   11.973255    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.965035    4.027990   13.993626    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.011061    6.043609   14.004792    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.975000    6.031814   16.032067    ( 0.0000,  0.0000,  0.0000)
  38 Au     1.000216    4.023754   16.039410    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.989738    4.012912   18.051799    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982312    6.037933   18.068466    ( 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 10:15:34  -126.182387  -1.37
iter:   2 10:16:21  -166.266440  -1.14  -1.77
iter:   3 10:17:05  -122.003801  -1.73  -1.39
iter:   4 10:17:47  -118.155402  -2.18  -1.99
iter:   5 10:18:33  -117.700087  -2.83  -2.29
iter:   6 10:19:17  -118.001498  -2.68  -2.45
iter:   7 10:20:03  -117.480445  -3.44  -2.31
iter:   8 10:20:49  -117.446358  -4.00  -2.72
iter:   9 10:21:35  -117.429614c -3.83  -2.84
iter:  10 10:22:19  -117.430538c -4.38  -2.99
iter:  11 10:23:05  -117.427259c -4.84  -3.05
iter:  12 10:23:50  -117.438175c -4.39  -3.13
iter:  13 10:24:33  -117.424411c -4.76  -2.97
iter:  14 10:25:19  -117.423266c -5.22  -3.38
iter:  15 10:26:05  -117.422714c -5.19  -3.45
iter:  16 10:26:49  -117.422483c -5.26  -3.72
iter:  17 10:27:35  -117.422628c -5.80  -3.88
iter:  18 10:28:20  -117.422456c -6.07  -3.90
iter:  19 10:29:04  -117.421904c -6.01  -4.06c
iter:  20 10:29:49  -117.422480c -6.46  -3.85
iter:  21 10:30:35  -117.422213c -6.79  -4.18c
iter:  22 10:31:20  -117.422167c -7.00  -4.38c
iter:  23 10:32:04  -117.422140c -7.07  -4.42c
iter:  24 10:32:50  -117.422186c -7.17  -4.49c
iter:  25 10:33:36  -117.422305c -7.36  -4.67c
iter:  26 10:34:19  -117.422121c -7.72c -4.75c

Converged after 26 iterations.

Dipole moment: (-3.688052, 4.593913, 0.033645) |e|*Ang

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

Kinetic:       -188.806900
Potential:      +18.996782
External:        +0.000000
XC:             +56.347237
Entropy (-ST):   -2.210590
Local:           -2.853945
--------------------------
Free energy:   -118.527416
Extrapolated:  -117.422121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33781    1.38713
  0   304     -0.32983    1.35272
  0   305     -0.30909    1.25882
  0   306     -0.26176    1.02819

  1   303     -0.31284    1.27620
  1   304     -0.29815    1.20711
  1   305     -0.26845    1.06158
  1   306     -0.24951    0.96693


Fermi level: -0.25612

No gap

Forces in eV/Ang:
  0 Pd   -0.01239   -0.04091    0.02082
  1 Au   -0.02847   -0.01956   -0.15512
  2 Pd    0.07777   -0.03001   -0.10841
  3 Pd   -0.01516    0.04250   -0.06437
  4 Pd    0.04439   -0.00892   -0.04606
  5 Pd    0.01034   -0.06176   -0.04990
  6 Au    0.03232    0.03633    0.01355
  7 Pd    0.00904   -0.01070    0.01172
  8 Pd    0.01487   -0.03801    0.07977
  9 Pd   -0.05504   -0.14035    0.13326
 10 Pd    0.05582    0.04045   -0.02048
 11 Pd   -0.03083    0.01046    0.02827
 12 Pd   -0.01390    0.01372   -0.05123
 13 Pd   -0.03142   -0.03231   -0.15093
 14 Pd   -0.03299   -0.00070   -0.01883
 15 Pd   -0.04583    0.07623   -0.04081
 16 Pd   -0.03999    0.00806    0.06932
 17 Pd   -0.01421   -0.01778    0.10429
 18 Pd   -0.09717    0.02059    0.06373
 19 Pd   -0.02721    0.12610    0.05918
 20 Au   -0.00958    0.03437   -0.18238
 21 Pd    0.01938   -0.03885   -0.00460
 22 Pd    0.02895   -0.08928   -0.01441
 23 Pd   -0.04233   -0.00294   -0.05896
 24 Pd    0.00980   -0.04131   -0.06875
 25 Au   -0.05428    0.04147    0.00745
 26 Pd   -0.03089    0.05438    0.02094
 27 Au   -0.01704    0.06754   -0.11567
 28 Pd    0.00219   -0.05051    0.02461
 29 Pd   -0.01910   -0.06772    0.12069
 30 Pd    0.04637   -0.08426    0.10124
 31 Pd   -0.03672    0.03625   -0.01360
 32 Pd    0.02347    0.07861   -0.01178
 33 Pd    0.02690   -0.00731   -0.05513
 34 Au   -0.03212    0.05335    0.06589
 35 Au    0.11700   -0.04318    0.03641
 36 Pd    0.03465   -0.05235   -0.04894
 37 Pd    0.04709   -0.01552    0.04957
 38 Au   -0.03866    0.02805    0.00415
 39 Pd    0.11708    0.04253    0.06176
 40 Au    0.01398    0.08464    0.26264

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Au     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     2.975125   -0.016175   10.024079    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.991049    2.003825    9.949492    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993130    1.987606   11.994847    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980063   -0.013256   11.992466    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.993240   -0.016696   13.989042    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.960994    2.000865   13.976800    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.008629    1.986367   16.027813    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980785   -0.028145   16.049924    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996685   -0.007340   18.022598    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.987168    1.978439   18.061180    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996949    4.026381   10.006843    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.990217    6.016358   10.031319    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000065    6.031794   11.992898    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978924    4.025942   11.975847    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.014979    4.025328   13.993469    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.956627    6.023124   14.004703    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.012409    6.034129   16.012446    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978901    4.036999   16.042863    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986306    4.015747   18.058020    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989991    6.043938   18.022079    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992779    4.015194   19.941246    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.012762   -0.015450   10.015538    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.986575    1.979774   10.011367    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999119    1.990272   11.969887    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995722   -0.004384   11.972315    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.993116   -0.015159   13.991006    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.011076    1.983481   13.981369    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.980868    1.988005   16.054814    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.996109   -0.016243   16.030023    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.990361   -0.010011   18.032296    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.988017    1.977596   18.051357    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.990763    4.024720   10.001470    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.985825    6.040047   10.011186    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988014    6.030452   11.963750    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997578    4.016888   11.975611    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.972735    4.025837   13.995006    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.019187    6.041995   13.998471    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.976516    6.032460   16.039923    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.998615    4.028803   16.043380    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.001209    4.017905   18.063172    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983783    6.050544   18.104506    ( 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 10:35:29  -121.174815  -2.16
iter:   2 10:36:14  -151.504774  -1.39  -1.94
iter:   3 10:36:58  -120.370587  -1.96  -1.48
iter:   4 10:37:44  -117.697437  -2.48  -2.11
iter:   5 10:38:29  -117.521947  -3.26  -2.59
iter:   6 10:39:14  -117.543621c -3.71  -2.79
iter:   7 10:39:59  -117.469901c -4.07  -2.72
iter:   8 10:40:44  -117.467338c -4.61  -3.10
iter:   9 10:41:29  -117.463753c -4.56  -3.14
iter:  10 10:42:13  -117.460944c -5.04  -3.30
iter:  11 10:43:00  -117.460728c -5.44  -3.43
iter:  12 10:43:45  -117.458961c -5.19  -3.50
iter:  13 10:44:29  -117.459565c -5.70  -3.57
iter:  14 10:45:15  -117.459096c -6.08  -3.81
iter:  15 10:46:00  -117.459183c -5.90  -3.81
iter:  16 10:46:45  -117.459282c -6.30  -3.98
iter:  17 10:47:30  -117.459248c -6.39  -4.14c
iter:  18 10:48:15  -117.459219c -6.52  -4.20c
iter:  19 10:48:59  -117.458698c -6.63  -4.31c
iter:  20 10:49:44  -117.458992c -7.09  -4.12c
iter:  21 10:50:30  -117.458944c -7.38  -4.60c
iter:  22 10:51:14  -117.458958c -7.47c -4.68c

Converged after 22 iterations.

Dipole moment: (-3.445887, 6.388783, 0.030471) |e|*Ang

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

Kinetic:       -191.755725
Potential:      +21.419784
External:        +0.000000
XC:             +56.858725
Entropy (-ST):   -2.213259
Local:           -2.875112
--------------------------
Free energy:   -118.565587
Extrapolated:  -117.458958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33986    1.38086
  0   304     -0.33238    1.34845
  0   305     -0.31120    1.25223
  0   306     -0.26663    1.03493

  1   303     -0.31431    1.26670
  1   304     -0.30117    1.20469
  1   305     -0.26727    1.03809
  1   306     -0.25331    0.96831


Fermi level: -0.25965

No gap

Forces in eV/Ang:
  0 Pd    0.02196   -0.01851   -0.06156
  1 Au   -0.00231   -0.03573   -0.13068
  2 Pd    0.00499    0.02707   -0.06509
  3 Pd    0.03650    0.04047   -0.06539
  4 Pd   -0.02086    0.04062    0.00049
  5 Pd    0.02745    0.02129   -0.00840
  6 Au   -0.01937    0.02916    0.01178
  7 Pd    0.03212    0.03649   -0.01760
  8 Pd   -0.00405   -0.00949    0.07499
  9 Pd   -0.00013   -0.10954    0.03914
 10 Pd   -0.01540    0.01871   -0.03826
 11 Pd   -0.02009    0.03120   -0.04096
 12 Pd   -0.01500   -0.02721   -0.01540
 13 Pd    0.03409   -0.04193   -0.00391
 14 Pd    0.00289   -0.02770    0.00392
 15 Pd    0.05485   -0.03602   -0.02560
 16 Pd   -0.07115   -0.02870    0.07069
 17 Pd    0.01697   -0.01683    0.05886
 18 Pd   -0.12871    0.01560   -0.01039
 19 Pd   -0.01819    0.07436    0.04826
 20 Au   -0.00277    0.04191   -0.03219
 21 Pd   -0.01899   -0.00719   -0.04916
 22 Pd    0.02074   -0.00877   -0.00826
 23 Pd   -0.02500    0.02382   -0.03510
 24 Pd   -0.02943    0.01043    0.06120
 25 Au    0.01862   -0.00485    0.00024
 26 Pd   -0.00351    0.00213    0.01324
 27 Au   -0.00164    0.01873    0.02181
 28 Pd   -0.02155   -0.00633    0.00854
 29 Pd   -0.00428    0.00960    0.06177
 30 Pd    0.00744   -0.05673    0.01318
 31 Pd    0.00518    0.00687   -0.02588
 32 Pd    0.02194    0.00052   -0.05486
 33 Pd    0.00041   -0.02252    0.05708
 34 Au   -0.00894   -0.02603   -0.02419
 35 Au   -0.03097    0.01486   -0.00134
 36 Pd   -0.02961   -0.00264   -0.00837
 37 Pd    0.05873   -0.02479    0.01427
 38 Au   -0.00307    0.02164    0.06849
 39 Pd    0.12248    0.00309   -0.01834
 40 Au    0.01523    0.02361    0.15794

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Au     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     2.976083   -0.022594   10.019196    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.989221    1.997684    9.917861    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997646    1.987966   11.979711    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982932   -0.007428   11.978770    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.992698   -0.013383   13.984409    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.961131    2.000820   13.969148    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.009803    1.989565   16.031543    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.984102   -0.026979   16.052219    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.997805   -0.011201   18.036724    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.984071    1.953490   18.077325    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998138    4.032721   10.001397    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985630    6.021270   10.030637    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998879    6.030442   11.986976    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980638    4.020550   11.965315    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.017520    4.023188   13.991010    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.957851    6.021925   13.998562    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003690    6.032636   16.024920    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978852    4.037238   16.058998    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.963609    4.019455   18.063811    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985795    6.063326   18.031460    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.991877    4.023173   19.918068    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.012589   -0.020064   10.010297    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.991227    1.971559   10.011066    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.993806    1.991611   11.957839    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993569   -0.005133   11.974025    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.992809   -0.016133   13.988769    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.012981    1.983154   13.980300    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.977578    1.991184   16.058227    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994829   -0.021310   16.034022    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.987837   -0.012681   18.047442    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.991653    1.962409   18.061197    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988934    4.028972    9.997388    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.990329    6.046389   10.004270    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987730    6.028745   11.964312    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.996906    4.016092   11.970951    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.969628    4.028151   13.994238    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.021058    6.042808   13.993669    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.983948    6.030353   16.047043    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.998654    4.035373   16.056893    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023846    4.020986   18.068406    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.986673    6.061809   18.148599    ( 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 10:52:24  -119.354133  -2.21
iter:   2 10:53:10  -130.790534  -1.81  -2.08
iter:   3 10:53:53  -118.621801  -2.21  -1.71
iter:   4 10:54:37  -117.603692  -2.88  -2.24
iter:   5 10:55:22  -117.532057  -3.49  -2.68
iter:   6 10:56:06  -117.501837c -4.10  -2.79
iter:   7 10:56:50  -117.489760c -4.55  -3.01
iter:   8 10:57:36  -117.486133c -4.43  -3.17
iter:   9 10:58:20  -117.485325c -4.99  -3.34
iter:  10 10:59:01  -117.483815c -5.47  -3.45
iter:  11 10:59:43  -117.485596c -5.56  -3.50
iter:  12 11:00:29  -117.483592c -5.25  -3.53
iter:  13 11:01:13  -117.483748c -5.94  -3.79
iter:  14 11:01:57  -117.483524c -6.14  -3.90
iter:  15 11:02:42  -117.483600c -5.95  -3.94
iter:  16 11:03:27  -117.483898c -6.50  -4.25c
iter:  17 11:04:13  -117.483410c -6.83  -4.17c
iter:  18 11:04:58  -117.483522c -6.85  -4.28c
iter:  19 11:05:43  -117.483447c -7.10  -4.44c
iter:  20 11:06:27  -117.483486c -7.41c -4.55c

Converged after 20 iterations.

Dipole moment: (-3.184294, 7.015293, 0.025325) |e|*Ang

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

Kinetic:       -196.064701
Potential:      +24.960891
External:        +0.000000
XC:             +57.612439
Entropy (-ST):   -2.212635
Local:           -2.885797
--------------------------
Free energy:   -118.589804
Extrapolated:  -117.483486

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34775    1.38741
  0   304     -0.33855    1.34765
  0   305     -0.31574    1.24372
  0   306     -0.27504    1.04520

  1   303     -0.31919    1.25989
  1   304     -0.30526    1.19382
  1   305     -0.27067    1.02338
  1   306     -0.25729    0.95651


Fermi level: -0.26599

No gap

Forces in eV/Ang:
  0 Pd    0.00707    0.00304   -0.06785
  1 Au    0.00559   -0.00229   -0.07542
  2 Pd   -0.00735    0.02849   -0.02107
  3 Pd    0.02065    0.01675   -0.00415
  4 Pd    0.00896    0.01304    0.02417
  5 Pd    0.01977    0.02265    0.03336
  6 Au   -0.01924   -0.00816    0.01941
  7 Pd   -0.00038    0.00615   -0.05564
  8 Pd   -0.01841    0.02276    0.02635
  9 Pd    0.00917    0.00512   -0.00572
 10 Pd   -0.01920   -0.00599   -0.04617
 11 Pd    0.00945    0.00571   -0.05649
 12 Pd    0.00285   -0.01859    0.02828
 13 Pd    0.02038   -0.03260    0.00273
 14 Pd   -0.00612   -0.01145    0.02329
 15 Pd    0.01161   -0.01970    0.02909
 16 Pd   -0.00724    0.00240    0.00499
 17 Pd    0.01295    0.00153    0.04705
 18 Pd   -0.02927   -0.01493    0.00481
 19 Pd    0.00585   -0.00514    0.00768
 20 Au    0.00072    0.02475    0.00104
 21 Pd   -0.00387   -0.00289   -0.04902
 22 Pd    0.00200    0.01358   -0.02154
 23 Pd   -0.00143    0.01967   -0.00744
 24 Pd   -0.01888    0.02174    0.03180
 25 Au    0.00838    0.01593    0.01929
 26 Pd   -0.02113    0.02683    0.02028
 27 Au    0.02471   -0.00648    0.03988
 28 Pd   -0.01718    0.01222    0.02200
 29 Pd    0.01995    0.02658    0.01104
 30 Pd   -0.01119   -0.03747   -0.02315
 31 Pd    0.01301    0.00013   -0.03331
 32 Pd   -0.00928   -0.02734   -0.03203
 33 Pd    0.00440   -0.01359    0.02205
 34 Au   -0.00905   -0.03449   -0.02337
 35 Au   -0.00707   -0.01493    0.02321
 36 Pd   -0.02218   -0.02657    0.02438
 37 Pd    0.02168    0.00248    0.01960
 38 Au   -0.01445   -0.00784   -0.01377
 39 Pd    0.02927   -0.01674   -0.00856
 40 Au   -0.01056    0.02119    0.06426

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Au     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     2.976633   -0.024516   10.010355    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.989120    1.995852    9.898066    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998798    1.990818   11.972144    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985586   -0.003896   11.974240    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.994531   -0.011648   13.985367    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.962906    2.002789   13.970291    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.008576    1.989052   16.035356    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.984443   -0.026940   16.046555    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996075   -0.009727   18.044092    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983706    1.946482   18.082792    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996891    4.034214    9.994194    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985433    6.023133   10.024435    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999184    6.028395   11.988428    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982768    4.015222   11.960616    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.017571    4.021691   13.992791    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.957864    6.020365   14.000412    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001198    6.033304   16.028876    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979899    4.038027   16.070590    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.953893    4.018661   18.067558    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985247    6.069055   18.035144    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.991635    4.028596   19.908515    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.012727   -0.022357   10.003244    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.992922    1.969709   10.008327    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991985    1.993954   11.952598    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.991197   -0.003135   11.976580    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.992916   -0.014121   13.990358    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.011016    1.986694   13.982146    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.979381    1.991369   16.063689    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.992758   -0.021896   16.038447    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.989426   -0.010962   18.053864    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.991703    1.952495   18.062396    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.989519    4.030747    9.992072    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.990419    6.045859    9.998882    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988288    6.026951   11.965294    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.995590    4.012332   11.966979    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.968909    4.026505   13.997151    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.020099    6.039538   13.994865    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988225    6.030534   16.052414    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.996712    4.036570   16.058629    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.033832    4.020199   18.070419    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.986083    6.069010   18.171849    ( 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 11:07:35  -118.076596  -2.80
iter:   2 11:08:19  -124.329562  -2.19  -2.31
iter:   3 11:09:04  -117.859392  -2.58  -1.86
iter:   4 11:09:50  -117.536006  -3.35  -2.49
iter:   5 11:10:35  -117.498074  -4.05  -2.94
iter:   6 11:11:20  -117.499840c -4.85  -3.17
iter:   7 11:12:06  -117.494980c -5.12  -3.28
iter:   8 11:12:51  -117.491837c -4.99  -3.46
iter:   9 11:13:36  -117.491589c -5.63  -3.64
iter:  10 11:14:22  -117.492208c -6.00  -3.75
iter:  11 11:15:01  -117.491299c -6.10  -3.85
iter:  12 11:15:44  -117.492111c -5.94  -3.82
iter:  13 11:16:39  -117.491896c -6.52  -4.03c
iter:  14 11:17:35  -117.492019c -6.79  -4.19c
iter:  15 11:18:26  -117.491702c -6.55  -4.16c
iter:  16 11:19:21  -117.491512c -6.98  -4.46c
iter:  17 11:20:17  -117.491633c -7.56c -4.51c

Converged after 17 iterations.

Dipole moment: (-3.125340, 6.657612, 0.025407) |e|*Ang

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

Kinetic:       -199.081084
Potential:      +27.473039
External:        +0.000000
XC:             +58.101002
Entropy (-ST):   -2.211137
Local:           -2.879021
--------------------------
Free energy:   -118.597201
Extrapolated:  -117.491633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35358    1.39598
  0   304     -0.34257    1.34859
  0   305     -0.31870    1.23973
  0   306     -0.27948    1.04836

  1   303     -0.32388    1.26398
  1   304     -0.30793    1.18835
  1   305     -0.27349    1.01843
  1   306     -0.25992    0.95064


Fermi level: -0.26980

No gap

Forces in eV/Ang:
  0 Pd   -0.00253    0.00031   -0.03144
  1 Au    0.00929    0.00541   -0.03478
  2 Pd    0.00631   -0.00030    0.00104
  3 Pd    0.00032    0.00426   -0.00245
  4 Pd   -0.01285    0.01029    0.00463
  5 Pd    0.00006    0.02088    0.03195
  6 Au   -0.00519   -0.00402    0.00518
  7 Pd   -0.00186    0.00114   -0.00026
  8 Pd    0.00241    0.00961    0.00708
  9 Pd    0.00905    0.01652   -0.01752
 10 Pd   -0.00822   -0.00314   -0.03596
 11 Pd    0.00919   -0.00623   -0.03233
 12 Pd    0.00536   -0.00252    0.00557
 13 Pd    0.00448   -0.00549   -0.00534
 14 Pd    0.00317   -0.00886    0.01762
 15 Pd    0.01556   -0.02295    0.01802
 16 Pd   -0.01031    0.00197    0.01606
 17 Pd    0.00387    0.00085    0.02177
 18 Pd   -0.02329   -0.00715   -0.00347
 19 Pd    0.00748    0.00712   -0.01820
 20 Au    0.00534    0.01046    0.01500
 21 Pd    0.00304    0.00213   -0.03178
 22 Pd   -0.00735    0.00708   -0.03499
 23 Pd   -0.00721   -0.00088   -0.01373
 24 Pd    0.00736    0.00577    0.00379
 25 Au    0.01026    0.00350    0.00786
 26 Pd    0.00053    0.00316    0.00783
 27 Au   -0.00063   -0.01159    0.02374
 28 Pd    0.00212   -0.01301    0.00235
 29 Pd   -0.00412    0.01406    0.00437
 30 Pd   -0.00811   -0.00324    0.00024
 31 Pd    0.00647   -0.00377   -0.03813
 32 Pd   -0.00651   -0.01976   -0.01161
 33 Pd   -0.00514   -0.00326    0.01012
 34 Au    0.00173   -0.00531   -0.00977
 35 Au   -0.01864   -0.00311    0.01468
 36 Pd   -0.01139   -0.00260    0.01303
 37 Pd    0.00516    0.00917    0.02249
 38 Au    0.00983    0.00797    0.00921
 39 Pd    0.01354   -0.00862    0.00463
 40 Au   -0.00562   -0.00651    0.00674

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.454    14.454   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.813    80.813   1.4% ||
Hamiltonian:                                11.450     0.076   0.0% |
 Atomic:                                     1.725     0.860   0.0% |
  XC Correction:                             0.865     0.865   0.0% |
 Calculate atomic Hamiltonians:              6.474     6.474   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 3.126     3.126   0.1% |
LCAO initialization:                        79.860     0.551   0.0% |
 LCAO eigensolver:                           8.495     0.002   0.0% |
  Calculate projections:                     0.059     0.059   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.513     0.513   0.0% |
  Potential matrix:                          7.825     7.825   0.1% |
  Sum over cells:                            0.048     0.048   0.0% |
 LCAO to grid:                              68.794    68.794   1.2% |
 Set positions (LCAO WFS):                   2.020     0.442   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.102     1.102   0.0% |
  ST tci:                                    0.354     0.354   0.0% |
  mktci:                                     0.121     0.121   0.0% |
PWDescriptor:                                0.835     0.835   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                5359.708   301.192   5.4% |-|
 Davidson:                                4389.946   890.867  16.0% |-----|
  Apply H:                                 446.766   436.524   7.8% |--|
   HMM T:                                   10.243    10.243   0.2% |
  Subspace diag:                           754.763     0.032   0.0% |
   calc_h_matrix:                          553.828   120.607   2.2% ||
    Apply H:                               433.220   422.816   7.6% |--|
     HMM T:                                 10.405    10.405   0.2% |
   diagonalize:                             16.886    16.886   0.3% |
   rotate_psi:                             184.016   184.016   3.3% ||
  calc. matrices:                         1616.267   741.514  13.3% |----|
   Apply H:                                874.753   854.288  15.3% |-----|
    HMM T:                                  20.465    20.465   0.4% |
  diagonalize:                             334.663   334.663   6.0% |-|
  rotate_psi:                              346.620   346.620   6.2% |-|
 Density:                                  413.361     0.007   0.0% |
  Atomic density matrices:                   1.360     1.360   0.0% |
  Mix:                                     169.329   169.329   3.0% ||
  Multipole moments:                         0.094     0.094   0.0% |
  Pseudo density:                          242.571   242.565   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              240.220     1.442   0.0% |
  Atomic:                                   37.351    19.041   0.3% |
   XC Correction:                           18.310    18.310   0.3% |
  Calculate atomic Hamiltonians:           136.451   136.451   2.4% ||
  Communicate:                               0.703     0.703   0.0% |
  Poisson:                                   0.977     0.977   0.0% |
  XC 3D grid:                               63.295    63.295   1.1% |
 Orthonormalize:                            14.989     0.003   0.0% |
  calc_s_matrix:                             2.402     2.402   0.0% |
  inverse-cholesky:                          0.307     0.307   0.0% |
  projections:                               8.626     8.626   0.2% |
  rotate_psi_s:                              3.651     3.651   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.536    34.536   0.6% |
-------------------------------------------------------------------
Total:                                              5581.691 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:20:36 2023
