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

User:   lacmarco@node029.cluster
Date:   Thu Mar 23 13:56:37 2023
Arch:   x86_64
Pid:    60129
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: -10381091.531122

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): 41564, 41666
  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: 42*54*135 grid
  Fine grid: 84*108*270 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 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.75 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Au             Pd              
             Pd     Pd      Pd     Au             
              Au      Pd     Au                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Au     Pd             
              Au      Au     Pd                   
        Au             Pd             Pd          
                PPd    Au       Pd                
          Au                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:59:43  -179.194598
iter:   2 14:00:45  -168.189268  -1.27  -1.20
iter:   3 14:01:49  -164.682902  -1.61  -1.26
iter:   4 14:02:52  -205.105072  -0.83  -1.28
iter:   5 14:03:55  -162.838203  -0.64  -1.22
iter:   6 14:04:58  -148.045416  -1.66  -1.68
iter:   7 14:05:52  -141.552820  -1.69  -1.79
iter:   8 14:06:46  -140.888818  -2.47  -1.81
iter:   9 14:07:38  -140.145505  -1.99  -1.89
iter:  10 14:08:32  -138.582385  -2.44  -1.97
iter:  11 14:09:26  -138.381004  -2.84  -2.13
iter:  12 14:10:20  -138.324020c -2.96  -2.18
iter:  13 14:11:14  -138.177897c -3.59  -2.20
iter:  14 14:12:08  -138.098693c -2.98  -2.27
iter:  15 14:13:12  -138.017324c -3.27  -2.35
iter:  16 14:14:21  -138.113564c -3.53  -2.52
iter:  17 14:15:28  -138.019282c -3.94  -2.48
iter:  18 14:16:36  -137.990566c -3.92  -2.63
iter:  19 14:17:44  -137.991404c -3.97  -2.78
iter:  20 14:18:53  -137.980316c -4.42  -2.88
iter:  21 14:20:00  -137.974652c -4.66  -2.99
iter:  22 14:21:08  -137.972976c -4.54  -3.15
iter:  23 14:22:15  -137.978718c -4.78  -3.23
iter:  24 14:23:23  -137.969405c -5.14  -3.20
iter:  25 14:24:30  -137.968643c -5.64  -3.53
iter:  26 14:25:38  -137.968558c -5.52  -3.59
iter:  27 14:26:46  -137.968041c -5.85  -3.63
iter:  28 14:27:54  -137.967601c -5.98  -3.77
iter:  29 14:29:02  -137.967963c -6.09  -3.83
iter:  30 14:30:10  -137.967465c -6.40  -3.88
iter:  31 14:31:13  -137.967415c -6.22  -3.97
iter:  32 14:32:15  -137.967542c -6.89  -4.23c
iter:  33 14:33:20  -137.967578c -6.89  -4.29c
iter:  34 14:34:24  -137.967482c -7.33  -4.29c
iter:  35 14:35:28  -137.967610c -7.14  -4.43c
iter:  36 14:36:31  -137.967509c -7.57c -4.47c

Converged after 36 iterations.

Dipole moment: (-159.300508, -2.645448, -0.045851) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -232.333097
Potential:      +29.385926
External:        +0.000000
XC:             +69.727725
Entropy (-ST):   -2.627659
Local:           -3.434234
--------------------------
Free energy:   -139.281338
Extrapolated:  -137.967509

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37647    1.50679
  0   358     -0.35908    1.43939
  0   359     -0.34589    1.38462
  0   360     -0.29981    1.17332

  1   357     -0.30219    1.18487
  1   358     -0.28834    1.11722
  1   359     -0.26962    1.02415
  1   360     -0.25824    0.96727


Fermi level: -0.26479

No gap

Forces in eV/Ang:
  0 Pd   -0.02212   -0.00948    0.28523
  1 Pd   -0.00129   -0.00452    0.24207
  2 Pd   -0.04528    0.02173    0.09845
  3 Au    0.18515    0.04578   -0.59034
  4 Pd   -0.15394   -0.08192   -0.22598
  5 Pd    0.01963    0.09513   -0.41078
  6 Pd   -0.08163    0.30065    0.03122
  7 Au   -0.28531    0.11015   -0.18685
  8 Pd    0.18245    0.35046    0.15712
  9 Au   -0.07580   -0.12631    0.24496
 10 Pd    0.01068    0.21874    0.18375
 11 Au    0.20917   -0.05614    0.14313
 12 Pd   -0.12380    0.07093    0.02146
 13 Pd    0.07979   -0.08975    0.12153
 14 Pd   -0.00103    0.08127    0.09082
 15 Pd    0.02071   -0.10402   -0.28153
 16 Pd    0.19222    0.06597    0.03571
 17 Pd    0.02338   -0.11332   -0.08252
 18 Pd   -0.01968   -0.16032    0.18823
 19 Au   -0.11259   -0.19115    0.59815
 20 Pd   -0.10184   -0.12268   -0.13517
 21 Pd    0.08432   -0.10535    0.00045
 22 Au   -0.00745    0.04665    0.03614
 23 Pd    0.01115    0.00171   -0.36877
 24 Pd    0.13566   -0.00855    0.32791
 25 Pd    0.00632   -0.05805    0.43015
 26 Pd   -0.03705   -0.00475   -0.20770
 27 Au   -0.09074   -0.06813   -0.43946
 28 Pd    0.18050   -0.13690   -0.44389
 29 Au    0.16263   -0.02374   -0.58624
 30 Pd   -0.18998   -0.05667   -0.05054
 31 Pd    0.05799    0.02291   -0.01354
 32 Pd   -0.05965   -0.15402    0.35867
 33 Pd   -0.05951   -0.12163    0.24062
 34 Pd    0.01299   -0.22620    0.27636
 35 Pd   -0.05736   -0.05612    0.27137
 36 Pd    0.09201   -0.07205   -0.24711
 37 Pd    0.00706    0.04012   -0.39830
 38 Pd    0.04850    0.12887   -0.22522
 39 Pd   -0.10942   -0.04811    0.16368
 40 Pd   -0.11882    0.13220   -0.06152
 41 Pd   -0.09305   -0.06076    0.04146
 42 Au   -0.01298    0.13328    0.56927
 43 Pd    0.19696    0.11818    0.15544
 44 Au    0.10684    0.03599    0.43097
 45 Pd    0.13309    0.06457   -0.14993
 46 Pd   -0.08503    0.10723   -0.33822
 47 Pd   -0.20899    0.06482   -0.29555

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                          Pd             Pd        
                    Au             Pd              
              Pd    Pd      PPd    Au              
              Au      Pd     Au                    
        Pd             PPd            Pd           
                 Pd      Pd     Pd                 
           Pd             Pd             Pd        
                   Pd      Pd      Pd              
              Pd    PPd     Pd     Pd              
              Au      Au     Pd                    
        Au             Pd             Pd           
                 Pd     Au      Pd                 
           Au                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.278674   -0.000948   10.028523    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075943    2.198193   10.024207    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583578    4.033022   10.829232    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.811436    1.836782   10.760352    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265492    3.656216   11.616175    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487663    1.475276   11.597695    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965502    3.328033   12.461282    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.149948    1.110337   12.439474    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708759    2.966572   13.293258    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887748    0.720250   13.302042    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384361    2.586960   14.115308    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.609024    0.360827   14.111247    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063692    2.205738   14.918465    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288865   -0.008975   14.928473    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792818    1.840331   15.744788    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590177    4.020447   15.707553    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504922    1.472361   16.558664    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283224    3.653076   16.546841    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176511    1.083290   17.393303    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.962406    3.278852   17.434294    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885144    0.720613   18.180349    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698946    2.920992   18.193911    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587362    0.371106   19.016867    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384408    2.565257   18.976376    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884824    4.396435   10.032791    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667076    6.590130   10.043015    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174774    8.427665   10.798617    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.374219    6.222681   10.775440    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.889308    8.048009   11.594384    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.092335    5.860679   11.580150    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545039    7.689591   12.453106    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774650    5.498904   12.456806    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274921    7.313415   13.313414    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479749    5.118008   13.301609    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974964    6.939756   14.124569    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172743    4.758119   14.124070    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675646    6.588730   14.891609    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871965    4.401302   14.876490    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388143    6.242381   15.713184    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167537    8.423328   15.752075    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064190    5.876273   16.548941    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.861953    8.055623   16.559239    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.767553    5.509941   17.431406    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583734    7.707076   17.390023    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.496384    5.133771   18.236963    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.294195    7.335273   18.178873    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.169976    4.774453   18.979431    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.952766    6.968858   18.983698    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:38:25  -141.720390  -1.55
iter:   2 14:39:21  -150.447290  -1.73  -2.00
iter:   3 14:40:15  -140.264779  -2.10  -1.75
iter:   4 14:41:10  -138.501773  -2.70  -2.13
iter:   5 14:42:06  -138.402319  -3.19  -2.53
iter:   6 14:43:02  -138.407220c -3.20  -2.58
iter:   7 14:43:58  -138.289370c -3.77  -2.65
iter:   8 14:45:06  -138.279649c -3.92  -2.88
iter:   9 14:46:21  -138.276409c -4.34  -3.00
iter:  10 14:47:37  -138.279583c -4.79  -3.10
iter:  11 14:48:52  -138.273934c -4.92  -3.08
iter:  12 14:50:07  -138.272914c -4.55  -3.22
iter:  13 14:51:22  -138.273481c -5.08  -3.43
iter:  14 14:52:37  -138.273934c -5.43  -3.52
iter:  15 14:53:52  -138.272266c -5.30  -3.59
iter:  16 14:55:06  -138.272258c -5.64  -3.69
iter:  17 14:56:21  -138.271776c -5.92  -3.83
iter:  18 14:57:33  -138.271505c -5.95  -3.90
iter:  19 14:58:45  -138.271486c -6.39  -3.99
iter:  20 14:59:56  -138.271443c -6.51  -4.08c
iter:  21 15:01:07  -138.271426c -6.71  -4.00
iter:  22 15:02:19  -138.271505c -6.78  -4.23c
iter:  23 15:03:24  -138.271457c -7.07  -4.29c
iter:  24 15:04:30  -138.271602c -7.05  -4.35c
iter:  25 15:05:35  -138.271581c -7.21  -4.46c
iter:  26 15:06:41  -138.271540c -7.46c -4.59c

Converged after 26 iterations.

Dipole moment: (-160.056724, -2.839064, -0.039807) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.216913
Potential:      +37.041860
External:        +0.000000
XC:             +70.675480
Entropy (-ST):   -2.624212
Local:           -3.459861
--------------------------
Free energy:   -139.583646
Extrapolated:  -138.271540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38388    1.49993
  0   358     -0.36342    1.41934
  0   359     -0.35143    1.36874
  0   360     -0.30680    1.16234

  1   357     -0.30909    1.17349
  1   358     -0.29742    1.11639
  1   359     -0.27882    1.02388
  1   360     -0.26223    0.94101


Fermi level: -0.27404

No gap

Forces in eV/Ang:
  0 Pd   -0.03893   -0.03708    0.09565
  1 Pd    0.04738    0.02537    0.14060
  2 Pd    0.02137    0.00260    0.06018
  3 Au    0.06002   -0.09665   -0.12304
  4 Pd   -0.10956    0.10473   -0.10013
  5 Pd   -0.13605    0.06263   -0.17386
  6 Pd   -0.02056   -0.04688    0.02926
  7 Au   -0.02846   -0.00755    0.14186
  8 Pd   -0.01386   -0.12045   -0.09906
  9 Au    0.06962    0.01261   -0.12450
 10 Pd    0.03546   -0.02072   -0.03224
 11 Au   -0.00083    0.06183   -0.07848
 12 Pd   -0.00206    0.00889    0.04951
 13 Pd    0.04179    0.02919    0.00325
 14 Pd   -0.03621    0.07783    0.03937
 15 Pd   -0.05512    0.09833    0.20002
 16 Pd    0.05249   -0.04599   -0.00936
 17 Pd    0.00863    0.02349   -0.00106
 18 Pd    0.00779   -0.06959    0.13619
 19 Au    0.02951   -0.00531    0.24591
 20 Pd   -0.01144   -0.04148   -0.03424
 21 Pd    0.03681    0.00487   -0.05596
 22 Au   -0.02922   -0.00302   -0.00443
 23 Pd    0.03984   -0.00891   -0.19286
 24 Pd    0.13331   -0.03376    0.11440
 25 Pd   -0.00448   -0.05690    0.16515
 26 Pd    0.01562    0.00422    0.03177
 27 Au    0.07073   -0.05824   -0.10173
 28 Pd   -0.05433    0.09295   -0.14878
 29 Au   -0.13492    0.12051   -0.23308
 30 Pd    0.03445   -0.01305    0.04095
 31 Pd   -0.02083    0.06600    0.03919
 32 Pd    0.00015   -0.10283   -0.11628
 33 Pd    0.10700    0.05576   -0.07708
 34 Pd    0.00294   -0.05656   -0.05566
 35 Pd   -0.00453    0.00925   -0.05579
 36 Pd    0.01038   -0.07562    0.09756
 37 Pd   -0.01518   -0.00638    0.14651
 38 Pd   -0.09859   -0.06531    0.09827
 39 Pd   -0.02942    0.07479    0.04944
 40 Pd    0.05472   -0.12763   -0.05664
 41 Pd    0.08944   -0.00246   -0.01813
 42 Au    0.07160   -0.06448    0.17766
 43 Pd    0.06603   -0.01919    0.08231
 44 Au   -0.03091    0.06758    0.08914
 45 Pd   -0.01541    0.00962   -0.05072
 46 Pd   -0.04736    0.09418   -0.18182
 47 Pd   -0.16530    0.07629   -0.10402

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Pd                 
                         PPd             Pd        
                    Au             Pd              
              Pd    Pd      PPd    Au              
              Au      Pd     Au                    
        Pd             PPd            Pd           
                 Pd             Pd                 
           Pd            PPd             Pd        
                    Pd    Pd       Pd              
              Pd    PPd     Pd     Pd              
              Au      Au     Pd                    
        Au             Pd             Pd           
                 Pd     Au      Pd                 
           Au                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.273686   -0.005447   10.045808    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081400    2.201031   10.045756    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585066    4.033797   10.838343    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.822417    1.826591   10.733249    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249456    3.666554   11.599661    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472342    1.484598   11.568622    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961344    3.329156   12.465349    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.140438    1.111863   12.451824    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711128    2.960265   13.285214    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.894155    0.718958   13.292967    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388698    2.589327   14.115579    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.613484    0.366761   14.105280    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060756    2.208312   14.924663    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295440   -0.007552   14.931496    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788604    1.851111   15.751324    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584248    4.029564   15.724573    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515185    1.468474   16.558358    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284733    3.653327   16.544921    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176985    1.071743   17.413167    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.963369    3.274073   17.475789    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881601    0.713139   18.173441    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705044    2.919260   18.187444    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583818    0.371772   19.017141    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389263    2.564263   18.946019    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903210    4.392341   10.053176    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666696    6.582279   10.071502    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175774    8.428050   10.797769    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.380429    6.214455   10.754091    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.886952    8.055786   11.567492    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.080261    5.874111   11.540399    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544888    7.686846   12.456745    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.773501    5.507042   12.461047    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273639    7.298157   13.307768    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490838    5.121812   13.297929    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975587    6.928281   14.124147    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170969    4.757967   14.123524    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678852    6.578407   14.897518    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870361    4.401438   14.884772    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377787    6.237628   15.719653    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161748    8.430936   15.761363    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067936    5.864381   16.541045    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.870278    8.054015   16.558044    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.775558    5.505381   17.464372    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.595668    7.707430   17.402937    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.495133    5.142378   18.256669    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295311    7.337793   18.169736    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.162642    4.787691   18.951017    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.929080    6.979101   18.965218    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:08:19  -139.541547  -2.07
iter:   2 15:09:14  -140.351520  -2.24  -2.21
iter:   3 15:10:11  -139.839188  -2.62  -2.19
iter:   4 15:11:07  -138.436779  -3.22  -2.18
iter:   5 15:12:04  -138.385128  -3.93  -2.82
iter:   6 15:12:59  -138.373219c -4.09  -2.95
iter:   7 15:13:56  -138.374012c -4.30  -3.04
iter:   8 15:14:51  -138.365143c -4.49  -3.12
iter:   9 15:15:47  -138.364946c -4.92  -3.27
iter:  10 15:16:41  -138.364914c -5.30  -3.41
iter:  11 15:17:36  -138.365148c -5.14  -3.45
iter:  12 15:18:31  -138.364581c -5.50  -3.63
iter:  13 15:19:27  -138.364293c -5.88  -3.78
iter:  14 15:20:22  -138.364386c -6.18  -3.86
iter:  15 15:21:17  -138.363700c -5.79  -3.92
iter:  16 15:22:12  -138.363713c -6.41  -4.14c
iter:  17 15:23:07  -138.363655c -6.82  -4.22c
iter:  18 15:24:01  -138.363777c -6.95  -4.20c
iter:  19 15:24:56  -138.363784c -6.92  -4.31c
iter:  20 15:25:51  -138.363824c -7.21  -4.45c
iter:  21 15:26:46  -138.363885c -7.31  -4.55c
iter:  22 15:27:50  -138.363840c -7.51c -4.61c

Converged after 22 iterations.

Dipole moment: (-160.556377, -2.938216, -0.036999) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -242.511264
Potential:      +38.007894
External:        +0.000000
XC:             +70.868440
Entropy (-ST):   -2.617828
Local:           -3.419995
--------------------------
Free energy:   -139.672754
Extrapolated:  -138.363840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39161    1.50261
  0   358     -0.36889    1.41299
  0   359     -0.35630    1.35943
  0   360     -0.31265    1.15670

  1   357     -0.31384    1.16251
  1   358     -0.30422    1.11536
  1   359     -0.28479    1.01869
  1   360     -0.26729    0.93130


Fermi level: -0.28105

No gap

Forces in eV/Ang:
  0 Pd   -0.01274   -0.02445    0.05709
  1 Pd    0.02708    0.01541    0.10184
  2 Pd    0.00193    0.00890    0.01611
  3 Au   -0.02460   -0.04783   -0.07712
  4 Pd    0.00377    0.01130   -0.03036
  5 Pd   -0.00165   -0.00232   -0.06600
  6 Pd   -0.01302    0.00466    0.03110
  7 Au   -0.00966    0.00736    0.08933
  8 Pd   -0.03221   -0.03115   -0.01687
  9 Au    0.01474   -0.00776   -0.04255
 10 Pd   -0.03885    0.00766   -0.04267
 11 Au   -0.02039   -0.00636   -0.06131
 12 Pd    0.05689    0.00509    0.07722
 13 Pd    0.00050   -0.01501    0.01161
 14 Pd   -0.01264    0.01210   -0.03659
 15 Pd   -0.00335    0.01892    0.06263
 16 Pd   -0.01051   -0.05845   -0.07985
 17 Pd    0.01118    0.01074   -0.04323
 18 Pd    0.02542    0.01365    0.06385
 19 Au    0.02402   -0.01845    0.11100
 20 Pd    0.03309    0.01744    0.01016
 21 Pd    0.03160   -0.02064    0.00395
 22 Au   -0.02662   -0.01276   -0.01936
 23 Pd    0.02543    0.00421   -0.05813
 24 Pd    0.07630   -0.03555    0.06397
 25 Pd    0.01945   -0.03748    0.03768
 26 Pd   -0.04075    0.05334    0.01765
 27 Au    0.00476    0.01658   -0.08936
 28 Pd   -0.03872    0.04319   -0.04250
 29 Au    0.00340   -0.00027   -0.09000
 30 Pd    0.03194    0.01751    0.07306
 31 Pd   -0.08471    0.01223    0.10914
 32 Pd    0.03604    0.00134   -0.06562
 33 Pd    0.00478    0.00945   -0.02272
 34 Pd   -0.00626    0.03656   -0.09609
 35 Pd    0.02159    0.00468   -0.10475
 36 Pd   -0.02635    0.00888    0.09171
 37 Pd    0.00773   -0.03623    0.12878
 38 Pd   -0.01629   -0.04459    0.05460
 39 Pd    0.03882    0.00590   -0.09499
 40 Pd    0.08117   -0.05575   -0.08466
 41 Pd    0.08060   -0.01614   -0.06789
 42 Au   -0.01432    0.00280    0.10199
 43 Pd   -0.02154   -0.01543    0.04646
 44 Au   -0.03745    0.03475    0.06737
 45 Pd   -0.04657   -0.01314   -0.01498
 46 Pd   -0.03775    0.07399   -0.04550
 47 Pd   -0.08127    0.04293   -0.04793

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Pd                 
                         PPd             Pd        
                    Au             Pd              
              Pd    Pd      PPd    Au              
              Au      Pd     Au                    
        Pd             PPd            Pd           
                 Pd             Pd                 
           Pd            PPd             Pd        
                    Pd     Pd      Pd              
              Pd    PPd     Pd     Pd              
              Au      Au     Pd                    
        Au             Pd             Pd           
                 Pd    Au        Pd                
           Au                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.269531   -0.011116   10.064801    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087712    2.204477   10.072900    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585374    4.035761   10.845508    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.824900    1.815765   10.703678    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242166    3.671213   11.585910    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466585    1.488886   11.542268    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956729    3.333990   12.472176    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.131859    1.114945   12.468301    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709150    2.957257   13.281453    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897960    0.715701   13.285830    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384305    2.594099   14.111174    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.614485    0.367289   14.095094    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067147    2.210949   14.939467    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298957   -0.010492   14.935951    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785014    1.858055   15.749092    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581751    4.034700   15.737415    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519716    1.458575   16.546044    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287353    3.653735   16.536352    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180945    1.067619   17.433011    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.966155    3.267027   17.516206    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884265    0.711601   18.170809    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713359    2.914056   18.185653    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.578187    0.370573   19.014621    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395242    2.564578   18.920943    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.923828    4.385078   10.074941    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669708    6.572698   10.093390    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169248    8.436577   10.797705    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.382399    6.213166   10.726584    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.882149    8.063859   11.545269    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.078266    5.878807   11.504104    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547563    7.687896   12.469051    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760375    5.512306   12.479742    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278134    7.290772   13.299654    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495019    5.123245   13.295897    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974988    6.927004   14.112160    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173019    4.757965   14.110060    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677007    6.575066   14.911223    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871071    4.396246   14.903383    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371924    6.230367   15.727963    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164385    8.434130   15.751810    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080731    5.852721   16.523939    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885014    8.050116   16.547360    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.776131    5.505747   17.499816    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.599136    7.706565   17.417025    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.490045    5.151540   18.279979    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289986    7.337446   18.162111    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.152883    4.805668   18.929042    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.904795    6.990522   18.947099    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:29:36  -138.686160  -2.18
iter:   2 15:30:49  -138.845966  -2.74  -2.51
iter:   3 15:32:02  -138.756573c -3.18  -2.50
iter:   4 15:33:15  -138.432454  -3.66  -2.48
iter:   5 15:34:28  -138.419837c -4.21  -3.02
iter:   6 15:35:41  -138.416543c -4.44  -3.14
iter:   7 15:36:53  -138.415162c -4.53  -3.23
iter:   8 15:38:04  -138.415085c -4.88  -3.39
iter:   9 15:39:17  -138.415213c -5.11  -3.50
iter:  10 15:40:30  -138.414789c -5.16  -3.60
iter:  11 15:41:42  -138.415303c -5.49  -3.62
iter:  12 15:42:54  -138.414332c -5.80  -3.69
iter:  13 15:44:06  -138.414166c -6.08  -3.90
iter:  14 15:45:18  -138.413990c -6.09  -3.99
iter:  15 15:46:21  -138.413954c -6.34  -4.15c
iter:  16 15:47:26  -138.413871c -6.58  -4.24c
iter:  17 15:48:32  -138.414128c -6.80  -4.27c
iter:  18 15:49:39  -138.413901c -7.01  -4.19c
iter:  19 15:50:46  -138.413923c -7.24  -4.27c
iter:  20 15:51:52  -138.413985c -7.14  -4.40c
iter:  21 15:52:47  -138.414016c -7.39  -4.55c
iter:  22 15:53:42  -138.413996c -7.62c -4.69c

Converged after 22 iterations.

Dipole moment: (-160.171656, -2.609938, -0.035232) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -242.976211
Potential:      +38.264427
External:        +0.000000
XC:             +71.010108
Entropy (-ST):   -2.609546
Local:           -3.407547
--------------------------
Free energy:   -139.718769
Extrapolated:  -138.413996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39958    1.49704
  0   358     -0.37636    1.40472
  0   359     -0.36401    1.35185
  0   360     -0.32114    1.15198

  1   357     -0.32076    1.15013
  1   358     -0.31275    1.11076
  1   359     -0.29187    1.00682
  1   360     -0.27508    0.92306


Fermi level: -0.29050

No gap

Forces in eV/Ang:
  0 Pd   -0.00321    0.00506    0.01007
  1 Pd   -0.01604    0.01230    0.02601
  2 Pd    0.00231   -0.00444    0.01691
  3 Au   -0.00782   -0.01058    0.00248
  4 Pd    0.03173   -0.00362    0.00798
  5 Pd    0.02338   -0.02005    0.01883
  6 Pd    0.01754   -0.01923    0.05648
  7 Au    0.01710    0.02469    0.06948
  8 Pd   -0.04333   -0.00137   -0.00846
  9 Au   -0.01755    0.04610   -0.04514
 10 Pd   -0.02859    0.00125   -0.03522
 11 Au   -0.01924   -0.00744   -0.07161
 12 Pd    0.01971   -0.00374    0.04273
 13 Pd    0.00218   -0.02012    0.04120
 14 Pd    0.02806   -0.03831   -0.01983
 15 Pd    0.01387   -0.01283    0.01961
 16 Pd   -0.02143   -0.02133   -0.04912
 17 Pd    0.00649    0.01146   -0.03714
 18 Pd    0.02779    0.01588   -0.01946
 19 Au    0.01255    0.01016    0.02809
 20 Pd    0.03267    0.01497   -0.01335
 21 Pd    0.01997   -0.00959    0.01607
 22 Au   -0.00100   -0.01367   -0.03011
 23 Pd   -0.00145    0.01011    0.01418
 24 Pd    0.02817   -0.01783   -0.00000
 25 Pd    0.00268   -0.00885   -0.00028
 26 Pd   -0.04159    0.01459    0.01090
 27 Au    0.01399    0.01480   -0.00784
 28 Pd   -0.00484   -0.00284    0.00681
 29 Au    0.01003   -0.01144   -0.02127
 30 Pd    0.00947   -0.02537    0.04416
 31 Pd   -0.02212    0.00312    0.08355
 32 Pd    0.00801    0.01565   -0.05104
 33 Pd   -0.04535    0.02597   -0.00432
 34 Pd   -0.00619    0.03404   -0.07485
 35 Pd    0.01210    0.00235   -0.07060
 36 Pd   -0.01696    0.01263    0.05991
 37 Pd    0.01472   -0.01138    0.08508
 38 Pd    0.04601   -0.01739   -0.00036
 39 Pd    0.04453   -0.04802   -0.03879
 40 Pd    0.03246    0.01007   -0.05300
 41 Pd    0.00168   -0.00244   -0.03868
 42 Au   -0.03215   -0.00523    0.04674
 43 Pd   -0.03844    0.00393    0.02391
 44 Au   -0.05063   -0.01509    0.02346
 45 Pd   -0.03338    0.01634   -0.04115
 46 Pd   -0.01113    0.03045    0.01808
 47 Pd   -0.01633    0.01768   -0.00970

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Pd                 
                         PPd             Pd        
                   Au              Au              
              Pd    Pd      Pd                     
              Au      Pd     Au                    
        Pd             PPd            Pd           
                 Pd             Pd                 
           Pd            PPd             Pd        
                   Pd      Pd      Pd              
              Pd    PPd     Pd     Pd              
              Au      Au     Pd                    
        Au             Pd             Pd           
                 Pd    Au        Pd                
           Au                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.267385   -0.012354   10.073707    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087663    2.207370   10.086387    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585851    4.035756   10.851032    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.826362    1.810518   10.691941    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242338    3.672969   11.581007    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466499    1.488587   11.533773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957338    3.333363   12.482300    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.130223    1.119615   12.483023    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703430    2.956444   13.278723    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897051    0.720894   13.277275    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379903    2.596280   14.105748    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.613183    0.367026   14.082279    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070658    2.211572   14.949773    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301180   -0.014035   14.943484    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787539    1.855974   15.746927    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582366    4.035052   15.744694    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519666    1.452947   16.536371    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289135    3.655167   16.528689    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185766    1.066897   17.438070    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.968388    3.265665   17.536707    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888705    0.712001   18.167033    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.719131    2.910996   18.186613    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.576244    0.368595   19.009955    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397110    2.565937   18.912030    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.935398    4.380323   10.083611    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670744    6.568023   10.103422    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161952    8.440631   10.798550    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.385417    6.213644   10.715060    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.880521    8.066020   11.536254    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.078002    5.880052   11.485779    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548983    7.684062   12.478441    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754242    5.515126   12.496305    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279962    7.288775   13.290815    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490982    5.127408   13.294961    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974102    6.929318   14.099583    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174795    4.758124   14.097706    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674886    6.574469   14.922930    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873097    4.393578   14.919668    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375736    6.225950   15.730114    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170156    8.429049   15.745865    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088428    5.850172   16.511326    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889539    8.048493   16.539421    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.772813    5.504832   17.520544    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.596697    7.707278   17.425797    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.481891    5.152808   18.292473    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284585    7.340168   18.152945    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.147846    4.816171   18.921737    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.893122    6.997201   18.938258    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:55:03  -138.472120  -2.64
iter:   2 15:55:56  -138.608601  -3.41  -2.93
iter:   3 15:56:51  -138.472151c -3.77  -2.62
iter:   4 15:57:46  -138.433974c -4.40  -2.92
iter:   5 15:58:41  -138.432861c -4.72  -3.30
iter:   6 15:59:35  -138.432268c -4.98  -3.38
iter:   7 16:00:41  -138.431862c -5.02  -3.47
iter:   8 16:01:51  -138.431804c -5.30  -3.66
iter:   9 16:03:02  -138.434619c -5.55  -3.76
iter:  10 16:04:17  -138.431538c -5.76  -3.53
iter:  11 16:05:57  -138.431311c -5.92  -3.86
iter:  12 16:07:30  -138.431330c -6.07  -3.96
iter:  13 16:09:07  -138.431172c -6.42  -4.06c
iter:  14 16:10:56  -138.431106c -6.73  -4.14c
iter:  15 16:12:44  -138.431513c -6.62  -4.21c
iter:  16 16:14:34  -138.431026c -6.76  -4.02c
iter:  17 16:16:17  -138.431030c -7.01  -4.34c
iter:  18 16:17:20  -138.431072c -7.20  -4.49c
iter:  19 16:18:27  -138.431053c -7.50c -4.56c

Converged after 19 iterations.

Dipole moment: (-159.810542, -2.243223, -0.033724) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -242.741295
Potential:      +37.995652
External:        +0.000000
XC:             +71.022980
Entropy (-ST):   -2.604477
Local:           -3.406152
--------------------------
Free energy:   -139.733292
Extrapolated:  -138.431053

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40347    1.49372
  0   358     -0.38087    1.40362
  0   359     -0.36796    1.34821
  0   360     -0.32580    1.15146

  1   357     -0.32492    1.14716
  1   358     -0.31671    1.10676
  1   359     -0.29468    0.99699
  1   360     -0.27964    0.92195


Fermi level: -0.29528

No gap

Forces in eV/Ang:
  0 Pd   -0.00206    0.01583    0.01943
  1 Pd   -0.01666    0.00868    0.01129
  2 Pd    0.01003   -0.00422    0.02385
  3 Au   -0.00353    0.00200    0.01515
  4 Pd    0.02562    0.00055    0.01621
  5 Pd    0.02660   -0.01845    0.02903
  6 Pd    0.03015    0.01686    0.02584
  7 Au   -0.00558   -0.00387    0.01740
  8 Pd   -0.02161    0.01566   -0.00272
  9 Au   -0.01461    0.02293   -0.01126
 10 Pd   -0.03039    0.01252   -0.01618
 11 Au   -0.00563   -0.00806   -0.03543
 12 Pd    0.01404   -0.00726    0.04938
 13 Pd    0.00177   -0.02451    0.03086
 14 Pd    0.01968   -0.03840   -0.00981
 15 Pd    0.01329   -0.00440    0.00716
 16 Pd   -0.00578   -0.00275   -0.03313
 17 Pd    0.00549    0.01575   -0.01029
 18 Pd    0.01174    0.02471   -0.03615
 19 Au   -0.00324    0.01851   -0.00937
 20 Pd    0.02012    0.01214   -0.02391
 21 Pd    0.01057   -0.01310    0.01261
 22 Au    0.00995   -0.00916   -0.02242
 23 Pd   -0.00019    0.00969    0.00911
 24 Pd    0.00213   -0.00978   -0.00161
 25 Pd    0.00145   -0.00080   -0.00393
 26 Pd   -0.03024    0.01651   -0.00372
 27 Au   -0.01171    0.00085    0.01229
 28 Pd    0.00389   -0.02323   -0.00149
 29 Au    0.03655   -0.02775    0.00440
 30 Pd    0.01670   -0.01969    0.01688
 31 Pd   -0.01383   -0.01218    0.03499
 32 Pd    0.00086    0.01587   -0.03024
 33 Pd   -0.03441    0.00972    0.00731
 34 Pd   -0.01459    0.02830   -0.05953
 35 Pd    0.00350    0.00314   -0.05070
 36 Pd   -0.00516    0.00933    0.05806
 37 Pd    0.01558   -0.00429    0.06381
 38 Pd    0.03005   -0.01260   -0.01130
 39 Pd    0.03545   -0.02983   -0.05014
 40 Pd    0.00886    0.01123   -0.01713
 41 Pd   -0.01133   -0.00951   -0.03414
 42 Au   -0.03257    0.00570    0.01574
 43 Pd   -0.02891   -0.00670    0.01221
 44 Au   -0.00984   -0.01319   -0.00332
 45 Pd   -0.02673    0.00229   -0.03802
 46 Pd   -0.01644    0.02245    0.01105
 47 Pd   -0.00436    0.00375    0.00535

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Pd                 
                         PPd             Pd        
                   Au              Au              
              Pd    Pd      Pd                     
              Au      Pd     Au                    
        Pd             PPd            Pd           
                 Pd             Pd                 
           Pd            PPd             Pd        
                   Pd      Pd      Pd              
              Pd    PPd     Pd     Pd              
              Au             Pd                    
        Au            AAu             Pd           
                 Pd              Pd                
           Au    Pd                                
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.258800   -0.017304   10.109330    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087464    2.218942   10.140333    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587760    4.035738   10.873130    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.832209    1.789528   10.644993    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243029    3.679993   11.561393    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466158    1.487391   11.499797    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959774    3.330859   12.522799    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.123676    1.138296   12.541909    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680550    2.953190   13.267805    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893415    0.741668   13.243056    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362293    2.605004   14.084041    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.607977    0.365973   14.031021    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084700    2.214065   14.990996    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.310073   -0.028208   14.973619    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797641    1.847651   15.738267    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584828    4.036463   15.773809    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519469    1.430433   16.497680    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296263    3.660896   16.498037    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205048    1.064007   17.458305    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.977322    3.260218   17.618714    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906466    0.713600   18.151929    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.742218    2.898754   18.190449    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.568470    0.360685   18.991290    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.404583    2.571371   18.876378    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.981677    4.361302   10.118293    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674891    6.549323   10.143549    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.132766    8.456848   10.801930    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.397488    6.215553   10.668968    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874007    8.074663   11.500193    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.076946    5.885031   11.412481    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.554660    7.668726   12.516002    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.729708    5.526406   12.562559    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287273    7.280787   13.255460    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.474834    5.144060   13.291217    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970555    6.938573   14.049271    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181899    4.758762   14.048291    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666401    6.572081   14.969754    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881201    4.382905   14.984809    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390985    6.208279   15.738717    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.193238    8.408723   15.722088    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.119216    5.839974   16.460875    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907639    8.042002   16.507665    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.759540    5.501175   17.603460    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586940    7.710129   17.460885    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.449274    5.157882   18.342451    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262979    7.351058   18.116281    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.127698    4.858183   18.892518    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.846431    7.023919   18.902892    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:20:07  -138.874576  -1.43
iter:   2 16:21:14  -139.105192  -2.30  -2.36
iter:   3 16:22:22  -139.418272  -2.66  -2.31
iter:   4 16:23:29  -138.416037  -3.13  -2.23
iter:   5 16:24:35  -138.383184  -3.54  -2.67
iter:   6 16:25:42  -138.370102c -3.78  -2.75
iter:   7 16:26:47  -138.362989c -3.82  -2.86
iter:   8 16:27:54  -138.362439c -4.07  -3.05
iter:   9 16:29:02  -138.382375c -4.41  -3.18
iter:  10 16:30:09  -138.358913c -4.59  -3.01
iter:  11 16:31:17  -138.356670c -4.65  -3.29
iter:  12 16:32:24  -138.356315c -4.90  -3.46
iter:  13 16:33:31  -138.356056c -5.30  -3.57
iter:  14 16:34:39  -138.355526c -5.43  -3.67
iter:  15 16:35:47  -138.355342c -5.54  -3.79
iter:  16 16:36:53  -138.355958c -5.90  -3.84
iter:  17 16:38:01  -138.355380c -6.22  -3.79
iter:  18 16:39:08  -138.355518c -6.38  -3.90
iter:  19 16:40:15  -138.355671c -6.38  -3.97
iter:  20 16:41:23  -138.355713c -6.36  -4.06c
iter:  21 16:42:29  -138.355696c -6.79  -4.18c
iter:  22 16:43:36  -138.355881c -6.85  -4.27c
iter:  23 16:44:43  -138.355613c -6.98  -4.20c
iter:  24 16:45:49  -138.355632c -7.05  -4.32c
iter:  25 16:46:55  -138.355606c -7.18  -4.49c
iter:  26 16:48:02  -138.355551c -7.39  -4.61c
iter:  27 16:48:58  -138.355532c -7.57c -4.70c

Converged after 27 iterations.

Dipole moment: (-157.737848, -0.835281, -0.030063) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.792932
Potential:      +36.213889
External:        +0.000000
XC:             +70.919288
Entropy (-ST):   -2.579331
Local:           -3.406111
--------------------------
Free energy:   -139.645197
Extrapolated:  -138.355532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41698    1.47562
  0   358     -0.39697    1.39464
  0   359     -0.38153    1.32751
  0   360     -0.34496    1.15595

  1   357     -0.34318    1.14726
  1   358     -0.33038    1.08412
  1   359     -0.30687    0.96679
  1   360     -0.29583    0.91178


Fermi level: -0.31352

No gap

Forces in eV/Ang:
  0 Pd    0.01847    0.04708    0.01905
  1 Pd   -0.01727   -0.01441   -0.09517
  2 Pd    0.06711   -0.00698    0.01169
  3 Au    0.01748    0.05185    0.05828
  4 Pd   -0.00881    0.01186    0.06783
  5 Pd    0.04742    0.00527    0.11532
  6 Pd    0.06003    0.15175   -0.11398
  7 Au   -0.07416   -0.12647   -0.19766
  8 Pd    0.08144    0.09057    0.08796
  9 Au   -0.01491   -0.09449    0.14046
 10 Pd   -0.03912    0.06489    0.08586
 11 Au    0.02639   -0.00798    0.12854
 12 Pd   -0.00591   -0.02539    0.00695
 13 Pd   -0.00654   -0.03823   -0.02780
 14 Pd    0.01112   -0.03833    0.00265
 15 Pd    0.02054   -0.00713   -0.09877
 16 Pd    0.04200    0.10734    0.08459
 17 Pd   -0.00119    0.00371    0.11319
 18 Pd   -0.06383    0.08060   -0.13261
 19 Au   -0.06341    0.06154   -0.14995
 20 Pd   -0.04976    0.03685   -0.06441
 21 Pd   -0.07605    0.00263   -0.00006
 22 Au    0.04784    0.01754    0.02763
 23 Pd    0.00221    0.01055    0.02078
 24 Pd   -0.15342    0.03996    0.01300
 25 Pd    0.00514    0.03528   -0.00774
 26 Pd    0.05827   -0.02722   -0.06336
 27 Au   -0.08924   -0.05994    0.09851
 28 Pd    0.02285   -0.11533    0.02814
 29 Au    0.13377   -0.08334    0.09935
 30 Pd    0.03588    0.03065   -0.12554
 31 Pd    0.07491   -0.10770   -0.24869
 32 Pd   -0.03742    0.04246    0.09009
 33 Pd    0.02544   -0.07418    0.10167
 34 Pd   -0.07253    0.02743    0.10625
 35 Pd   -0.03999    0.02453    0.12237
 36 Pd    0.05831   -0.01148   -0.00740
 37 Pd    0.03707    0.01086   -0.12847
 38 Pd   -0.04052    0.01579   -0.11405
 39 Pd   -0.00698    0.05856   -0.06666
 40 Pd   -0.12905    0.03987    0.17399
 41 Pd   -0.09317   -0.01384    0.03301
 42 Au   -0.03616    0.02960   -0.10253
 43 Pd    0.00826   -0.05284   -0.07549
 44 Au    0.13780    0.00498   -0.09239
 45 Pd    0.01902   -0.06591    0.02696
 46 Pd   -0.02642   -0.05933   -0.02914
 47 Pd    0.09025   -0.07683    0.06089

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Pd                 
                         PPd             Pd        
                   Au              Au              
              Pd    Pd      Pd                     
              Au      Pd     Au                    
        Pd             PPd            Pd           
                 Pd             Pd                 
           Pd            PPd             Pd        
                   Pd      Pd      Pd              
              Pd    PPd     Pd     Pd              
              Au      Au     Pd                    
        Au             Pd             Pd           
                 Pd    Au        Pd                
           Au                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.266098   -0.013096   10.079047    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087633    2.209105   10.094473    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586137    4.035754   10.854344    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.827238    1.807372   10.684904    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242442    3.674022   11.578067    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466448    1.488407   11.528681    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957703    3.332988   12.488371    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.129241    1.122415   12.491849    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700000    2.955956   13.277086    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896506    0.724008   13.272146    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377263    2.597588   14.102494    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.612403    0.366868   14.074596    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072763    2.211946   14.955952    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302513   -0.016159   14.948001    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789053    1.854727   15.745629    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582735    4.035264   15.749058    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519637    1.449572   16.530571    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290203    3.656026   16.524095    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188656    1.066464   17.441103    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.969727    3.264848   17.548999    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891367    0.712241   18.164769    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722591    2.909161   18.187188    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.575078    0.367409   19.007157    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.398230    2.566751   18.906686    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.942334    4.377471   10.088810    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671366    6.565220   10.109436    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.157577    8.443062   10.799056    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.387226    6.213930   10.708152    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.879544    8.067315   11.530849    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.077844    5.880798   11.474793    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549833    7.681764   12.484071    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750564    5.516816   12.506236    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281058    7.287578   13.285516    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488562    5.129904   13.294400    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973570    6.930705   14.092041    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175860    4.758220   14.090299    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673614    6.574111   14.929948    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874312    4.391978   14.929432    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378022    6.223301   15.731403    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173616    8.426002   15.742301    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093043    5.848643   16.503764    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892252    8.047520   16.534661    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.770823    5.504284   17.532973    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.595234    7.707705   17.431056    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.477002    5.153569   18.299964    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281346    7.341801   18.147450    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.144826    4.822468   18.917358    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.886123    7.001206   18.932957    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:50:20  -138.785469  -1.57
iter:   2 16:51:16  -139.299132  -2.42  -2.44
iter:   3 16:52:10  -138.976162  -2.80  -2.28
iter:   4 16:53:05  -138.485799  -3.28  -2.36
iter:   5 16:54:02  -138.453626  -3.63  -2.75
iter:   6 16:54:57  -138.443573c -3.96  -2.81
iter:   7 16:55:52  -138.436980c -3.94  -2.90
iter:   8 16:56:55  -138.437115c -4.22  -3.13
iter:   9 16:58:06  -138.435973c -4.57  -3.26
iter:  10 16:59:17  -138.448734c -4.75  -3.32
iter:  11 17:00:28  -138.434786c -4.82  -3.13
iter:  12 17:01:39  -138.435362c -5.10  -3.52
iter:  13 17:02:49  -138.435229c -5.40  -3.63
iter:  14 17:04:00  -138.435209c -5.65  -3.73
iter:  15 17:05:15  -138.434855c -5.74  -3.84
iter:  16 17:07:15  -138.435290c -5.82  -3.95
iter:  17 17:08:26  -138.434689c -6.25  -3.88
iter:  18 17:09:37  -138.434740c -6.51  -4.01c
iter:  19 17:10:48  -138.434642c -6.72  -4.12c
iter:  20 17:11:59  -138.434635c -6.65  -4.16c
iter:  21 17:13:26  -138.434492c -6.85  -4.29c
iter:  22 17:14:55  -138.434545c -7.14  -4.40c
iter:  23 17:16:23  -138.434450c -7.29  -4.44c
iter:  24 17:17:53  -138.434506c -7.43c -4.47c

Converged after 24 iterations.

Dipole moment: (-159.564937, -2.024650, -0.033226) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -242.683858
Potential:      +37.930001
External:        +0.000000
XC:             +71.030090
Entropy (-ST):   -2.601048
Local:           -3.410215
--------------------------
Free energy:   -139.735030
Extrapolated:  -138.434506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40526    1.49132
  0   358     -0.38309    1.40278
  0   359     -0.36983    1.34579
  0   360     -0.32817    1.15120

  1   357     -0.32715    1.14619
  1   358     -0.31843    1.10327
  1   359     -0.29599    0.99144
  1   360     -0.28181    0.92074


Fermi level: -0.29770

No gap

Forces in eV/Ang:
  0 Pd    0.00424    0.02119    0.01889
  1 Pd   -0.01662    0.00147   -0.00716
  2 Pd    0.01125   -0.00216    0.02264
  3 Au   -0.00022    0.01440    0.02919
  4 Pd    0.02207    0.00316    0.03327
  5 Pd    0.02855   -0.01410    0.05047
  6 Pd    0.03421    0.03598   -0.00647
  7 Au   -0.01600   -0.02412   -0.02302
  8 Pd   -0.00163    0.02561    0.01285
  9 Au   -0.01338    0.00526    0.01552
 10 Pd   -0.02588    0.01573    0.00772
 11 Au   -0.00005   -0.00584   -0.00284
 12 Pd    0.00764   -0.00878    0.03516
 13 Pd   -0.00471   -0.01972    0.01435
 14 Pd    0.01446   -0.03441   -0.00879
 15 Pd    0.01263   -0.00212   -0.01457
 16 Pd    0.00222    0.01972   -0.00927
 17 Pd    0.00058    0.01325    0.01432
 18 Pd   -0.00437    0.03530   -0.06063
 19 Au   -0.01283    0.02589   -0.04617
 20 Pd    0.00643    0.01376   -0.02934
 21 Pd   -0.00310   -0.00609    0.00508
 22 Au    0.01747   -0.00306   -0.01508
 23 Pd   -0.00243    0.01006    0.01557
 24 Pd   -0.02299   -0.00336   -0.00104
 25 Pd    0.00305    0.00568   -0.00843
 26 Pd   -0.01460    0.00837   -0.00626
 27 Au   -0.02486   -0.00807    0.03550
 28 Pd    0.00666   -0.03703    0.01466
 29 Au    0.04730   -0.03785    0.03206
 30 Pd    0.02165   -0.01210   -0.01349
 31 Pd    0.00474   -0.02746   -0.02098
 32 Pd   -0.00481    0.01778   -0.00487
 33 Pd   -0.02119   -0.00385    0.02033
 34 Pd   -0.02226    0.02278   -0.02567
 35 Pd   -0.00467    0.00758   -0.01555
 36 Pd    0.00541    0.00416    0.04073
 37 Pd    0.01523    0.00251    0.02420
 38 Pd    0.01386   -0.00755   -0.02691
 39 Pd    0.02385   -0.00985   -0.04820
 40 Pd   -0.01650    0.01229    0.02061
 41 Pd   -0.02358   -0.00869   -0.02055
 42 Au   -0.02671    0.00680   -0.01635
 43 Pd   -0.02180   -0.01674   -0.01276
 44 Au    0.01478   -0.01299   -0.02746
 45 Pd   -0.01317   -0.01494   -0.02493
 46 Pd   -0.01818    0.00419    0.00830
 47 Pd    0.01484   -0.01065    0.01775

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Pd                 
                         PPd             Pd        
                   Au              Au              
              Pd    Pd      Pd                     
              Au      Pd     Au                    
        Pd             PPd            Pd           
                 Pd             Pd                 
           Pd            PPd             Pd        
                   Pd      Pd      Pd              
              Pd    PPd     Pd     Pd              
              Au      Au     Pd                    
        Au             Pd             Pd           
                 Pd    Au        Pd                
           Au                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.266796   -0.010851   10.078758    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085749    2.209008   10.091471    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587179    4.035380   10.855602    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.826669    1.809268   10.690704    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245184    3.674137   11.582359    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469276    1.486688   11.535724    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961151    3.335104   12.487317    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.129067    1.119920   12.489152    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699593    2.957647   13.278121    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895231    0.724990   13.273438    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375311    2.598155   14.103066    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.611887    0.366443   14.074717    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073230    2.210858   14.957917    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301703   -0.017477   14.948707    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790575    1.851086   15.744838    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583962    4.034927   15.747501    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519104    1.451816   16.530538    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290026    3.657378   16.526072    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188063    1.070121   17.434095    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.968668    3.267971   17.540992    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891963    0.713788   18.162692    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.721583    2.909214   18.187758    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.576993    0.367125   19.005941    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397576    2.567598   18.910548    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.938654    4.377699   10.086518    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671402    6.566495   10.106301    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156829    8.443195   10.798957    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.385154    6.213471   10.714036    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.880084    8.063842   11.534579    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.081713    5.877264   11.481276    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551900    7.680739   12.482178    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751770    5.514045   12.503203    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280450    7.289945   13.284891    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486537    5.129747   13.295792    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971668    6.933234   14.090060    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175438    4.758989   14.089306    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674011    6.574854   14.933035    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875567    4.392473   14.931082    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379561    6.222886   15.728964    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175733    8.424992   15.738483    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090986    5.850257   16.506828    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889374    8.047172   16.533538    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768494    5.504559   17.527950    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.592690    7.706090   17.428672    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.478371    5.151721   18.295101    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280295    7.340426   18.146111    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.144117    4.821367   18.920316    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.889520    6.999369   18.936352    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:19:36  -138.460373  -3.49
iter:   2 17:20:41  -138.460358  -3.91  -3.02
iter:   3 17:21:47  -138.448887c -4.52  -3.11
iter:   4 17:22:52  -138.440566c -4.92  -3.16
iter:   5 17:23:57  -138.437608c -5.47  -3.44
iter:   6 17:25:02  -138.437429c -5.64  -3.72
iter:   7 17:26:09  -138.437363c -5.86  -3.84
iter:   8 17:27:14  -138.437354c -6.13  -3.96
iter:   9 17:28:38  -138.437347c -6.38  -4.06c
iter:  10 17:30:07  -138.437169c -6.50  -4.25c
iter:  11 17:31:37  -138.437383c -6.69  -4.14c
iter:  12 17:32:43  -138.437232c -7.14  -4.28c
iter:  13 17:33:48  -138.437232c -7.45c -4.48c

Converged after 13 iterations.

Dipole moment: (-159.673717, -2.090761, -0.034065) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.807697
Potential:      +37.182176
External:        +0.000000
XC:             +70.898037
Entropy (-ST):   -2.602427
Local:           -3.408534
--------------------------
Free energy:   -139.738445
Extrapolated:  -138.437232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40398    1.49263
  0   358     -0.38156    1.40315
  0   359     -0.36870    1.34796
  0   360     -0.32667    1.15179

  1   357     -0.32605    1.14872
  1   358     -0.31671    1.10278
  1   359     -0.29505    0.99487
  1   360     -0.28057    0.92263


Fermi level: -0.29608

No gap

Forces in eV/Ang:
  0 Pd   -0.00643    0.00868    0.00090
  1 Pd   -0.01081    0.00581    0.00578
  2 Pd    0.01064   -0.01013    0.00412
  3 Au    0.01116   -0.00861    0.01562
  4 Pd    0.00821   -0.00657    0.01263
  5 Pd    0.00028   -0.00212    0.01588
  6 Pd   -0.00242   -0.00471    0.02382
  7 Au   -0.00042    0.01942    0.02327
  8 Pd   -0.00270    0.01164    0.02126
  9 Au   -0.01465    0.01220   -0.00844
 10 Pd    0.01282    0.00389    0.00247
 11 Au    0.01330   -0.01998   -0.00919
 12 Pd   -0.00767    0.00688   -0.01464
 13 Pd   -0.00429   -0.00849    0.00649
 14 Pd    0.01444   -0.00464    0.00095
 15 Pd   -0.00178   -0.00953   -0.00183
 16 Pd    0.00797    0.00358    0.00031
 17 Pd    0.00271    0.00279   -0.00273
 18 Pd    0.00278   -0.00343   -0.01730
 19 Au    0.00209    0.00118   -0.00021
 20 Pd   -0.01046    0.00214   -0.01917
 21 Pd   -0.01538   -0.00188    0.00454
 22 Au    0.00939   -0.00519   -0.01990
 23 Pd    0.00646   -0.00699   -0.00156
 24 Pd    0.00539   -0.00464   -0.00486
 25 Pd   -0.00155   -0.00134    0.00602
 26 Pd    0.01129   -0.01504   -0.00993
 27 Au    0.01114   -0.00812    0.01070
 28 Pd    0.00124   -0.00850   -0.00662
 29 Au   -0.00083    0.00572   -0.01125
 30 Pd   -0.01773   -0.00960    0.01125
 31 Pd    0.01267    0.00791    0.01392
 32 Pd   -0.00087    0.00665   -0.00508
 33 Pd   -0.01310   -0.00089    0.02219
 34 Pd    0.00952   -0.01108   -0.00839
 35 Pd    0.01085   -0.01164    0.00764
 36 Pd   -0.01026    0.00737    0.00151
 37 Pd   -0.00312    0.00978   -0.00178
 38 Pd    0.01220    0.00506   -0.01887
 39 Pd    0.00090   -0.01342   -0.00686
 40 Pd   -0.01127    0.01632   -0.00531
 41 Pd   -0.01216   -0.00693   -0.00450
 42 Au   -0.00244   -0.00118    0.02118
 43 Pd    0.00425   -0.00293    0.00871
 44 Au   -0.01265    0.00571   -0.00950
 45 Pd   -0.00491    0.01968   -0.02510
 46 Pd   -0.00665    0.01191   -0.00167
 47 Pd   -0.01065    0.01154   -0.00359

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    39.976    39.976   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    158.046   158.046   1.2% |
Hamiltonian:                                23.029     0.158   0.0% |
 Atomic:                                     2.375     0.928   0.0% |
  XC Correction:                             1.447     1.447   0.0% |
 Calculate atomic Hamiltonians:             13.773    13.773   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.085     0.085   0.0% |
 XC 3D grid:                                 6.633     6.633   0.1% |
LCAO initialization:                       110.439     0.321   0.0% |
 LCAO eigensolver:                           6.431     0.001   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.181     0.181   0.0% |
  Orbital Layouts:                           0.366     0.366   0.0% |
  Potential matrix:                          5.783     5.783   0.0% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                             102.367   102.367   0.8% |
 Set positions (LCAO WFS):                   1.321     0.285   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.715     0.715   0.0% |
  ST tci:                                    0.255     0.255   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.754     0.754   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                               12658.989   778.104   6.0% |-|
 Davidson:                               10282.549  1892.104  14.5% |-----|
  Apply H:                                1061.523  1040.879   8.0% |--|
   HMM T:                                   20.644    20.644   0.2% |
  Subspace diag:                          1790.194     0.063   0.0% |
   calc_h_matrix:                         1350.802   299.397   2.3% ||
    Apply H:                              1051.405  1029.502   7.9% |--|
     HMM T:                                 21.903    21.903   0.2% |
   diagonalize:                             33.115    33.115   0.3% |
   rotate_psi:                             406.213   406.213   3.1% ||
  calc. matrices:                         3875.317  1777.321  13.6% |----|
   Apply H:                               2097.996  2056.975  15.8% |-----|
    HMM T:                                  41.021    41.021   0.3% |
  diagonalize:                             915.811   915.811   7.0% |--|
  rotate_psi:                              747.600   747.600   5.7% |-|
 Density:                                 1020.230     0.009   0.0% |
  Atomic density matrices:                   4.864     4.864   0.0% |
  Mix:                                     397.162   397.162   3.0% ||
  Multipole moments:                         0.140     0.140   0.0% |
  Pseudo density:                          618.055   618.047   4.7% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              542.179     3.038   0.0% |
  Atomic:                                   79.956    48.919   0.4% |
   XC Correction:                           31.037    31.037   0.2% |
  Calculate atomic Hamiltonians:           310.635   310.635   2.4% ||
  Communicate:                               0.384     0.384   0.0% |
  Poisson:                                   1.488     1.488   0.0% |
  XC 3D grid:                              146.678   146.678   1.1% |
 Orthonormalize:                            35.927     0.004   0.0% |
  calc_s_matrix:                             6.645     6.645   0.1% |
  inverse-cholesky:                          0.626     0.626   0.0% |
  projections:                              19.550    19.550   0.1% |
  rotate_psi_s:                              9.103     9.103   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      59.600    59.600   0.5% |
-------------------------------------------------------------------
Total:                                             13050.885 100.0%

Memory usage: 1.33 GiB
Date: Thu Mar 23 17:34:08 2023
