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

User:   lacmarco@node493.cluster
Date:   Thu Mar 23 07:16:25 2023
Arch:   x86_64
Pid:    20349
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 ...

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

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

Reference energy: -10760468.648328

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: 225.71 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 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: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Au             Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                APd    Au       Pd                
          Pd                                      
                          Au                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     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 Pd     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 Pd     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 Au     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 Pd     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 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     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 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 Pd    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 Au     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 07:20:20  -179.143224
iter:   2 07:21:47  -169.245151  -1.24  -1.20
iter:   3 07:23:17  -171.090306  -1.58  -1.26
iter:   4 07:24:47  -166.718599  -1.35  -1.25
iter:   5 07:26:16  -153.373314  -0.73  -1.29
iter:   6 07:27:45  -148.585912  -1.32  -1.58
iter:   7 07:29:13  -141.582220  -1.90  -1.76
iter:   8 07:30:42  -138.879493  -1.88  -1.83
iter:   9 07:32:11  -138.649041  -2.39  -1.93
iter:  10 07:33:39  -139.918345  -2.30  -2.04
iter:  11 07:35:06  -138.152337  -2.85  -2.02
iter:  12 07:36:35  -138.034988  -3.37  -2.17
iter:  13 07:38:02  -137.885159c -3.07  -2.19
iter:  14 07:39:30  -137.789633c -3.16  -2.29
iter:  15 07:40:58  -137.727692c -3.19  -2.38
iter:  16 07:42:26  -137.731264c -3.70  -2.53
iter:  17 07:43:55  -137.639956c -3.44  -2.58
iter:  18 07:45:22  -137.631467c -3.84  -2.79
iter:  19 07:46:51  -137.624995c -4.46  -2.91
iter:  20 07:48:21  -137.622753c -4.33  -3.04
iter:  21 07:49:51  -137.619132c -4.62  -3.13
iter:  22 07:51:23  -137.624678c -5.13  -3.37
iter:  23 07:52:55  -137.619363c -5.54  -3.29
iter:  24 07:54:28  -137.619980c -5.79  -3.50
iter:  25 07:56:01  -137.618387c -5.50  -3.58
iter:  26 07:57:33  -137.619032c -6.39  -3.74
iter:  27 07:59:05  -137.618474c -6.36  -3.78
iter:  28 08:00:38  -137.618963c -6.56  -3.84
iter:  29 08:02:10  -137.618346c -6.10  -3.85
iter:  30 08:03:44  -137.618490c -6.54  -3.81
iter:  31 08:05:15  -137.618395c -6.96  -4.08c
iter:  32 08:06:47  -137.618807c -6.83  -4.17c
iter:  33 08:08:19  -137.618541c -7.08  -4.30c
iter:  34 08:09:50  -137.618728c -7.28  -4.44c
iter:  35 08:11:23  -137.618595c -7.64c -4.60c

Converged after 35 iterations.

Dipole moment: (-156.363994, 1.242084, 0.053776) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -233.942258
Potential:      +33.771405
External:        +0.000000
XC:             +67.022654
Entropy (-ST):   -2.550135
Local:           -3.195328
--------------------------
Free energy:   -138.893662
Extrapolated:  -137.618595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42074    1.51846
  0   355     -0.40666    1.46512
  0   356     -0.38516    1.37680
  0   357     -0.33457    1.14237

  1   354     -0.35841    1.25669
  1   355     -0.33929    1.16543
  1   356     -0.31858    1.06333
  1   357     -0.30543    0.99768


Fermi level: -0.30590

No gap

Forces in eV/Ang:
  0 Au   -0.05901   -0.13022   -0.51198
  1 Au    0.18658    0.22252   -0.29653
  2 Au    0.23469   -0.21057   -0.48925
  3 Pd    0.01975    0.00276    0.05636
  4 Pd   -0.06062    0.29691   -0.13697
  5 Pd   -0.26083    0.27798   -0.20440
  6 Pd   -0.01314    0.15652    0.11314
  7 Au    0.08284    0.24158    0.36324
  8 Pd    0.03262   -0.24298    0.24387
  9 Pd    0.11570    0.00811    0.22233
 10 Pd   -0.03411    0.15439    0.05944
 11 Pd   -0.11210    0.11708    0.21603
 12 Pd    0.07817    0.07771    0.07881
 13 Pd    0.12161   -0.09053    0.16422
 14 Pd   -0.28310   -0.00233   -0.24910
 15 Pd   -0.11195    0.19792   -0.42346
 16 Au    0.23128   -0.23433   -0.05092
 17 Pd    0.25671   -0.12474   -0.23702
 18 Pd    0.21323   -0.08708    0.25204
 19 Pd    0.00173   -0.07132    0.13344
 20 Pd   -0.07068   -0.13968   -0.14151
 21 Au   -0.34979    0.05138    0.51734
 22 Pd   -0.09127   -0.12445   -0.30884
 23 Pd    0.10818   -0.06103   -0.20559
 24 Pd   -0.08111   -0.10717    0.23796
 25 Pd    0.07603   -0.03892    0.00159
 26 Pd    0.19582   -0.20806    0.01685
 27 Pd    0.23457   -0.14020    0.02021
 28 Au   -0.39251    0.28387   -0.72374
 29 Pd   -0.33943   -0.03444   -0.22224
 30 Au    0.05287   -0.07645    0.17625
 31 Au   -0.30515   -0.20756    0.09308
 32 Pd    0.25600   -0.24666    0.16543
 33 Pd    0.35401   -0.15304    0.32619
 34 Pd   -0.20059   -0.00112    0.34393
 35 Pd   -0.01097    0.01579    0.10744
 36 Pd   -0.00480   -0.02210    0.25166
 37 Pd   -0.07618   -0.05164    0.06842
 38 Pd    0.00462    0.13524   -0.19773
 39 Pd   -0.03978    0.03767   -0.03080
 40 Pd    0.17581    0.04888   -0.09528
 41 Pd   -0.04943   -0.20228    0.04037
 42 Pd   -0.12648    0.13568    0.11653
 43 Pd    0.02415   -0.06009    0.22588
 44 Au   -0.21514    0.27867    0.36169
 45 Pd    0.04087    0.22940   -0.15655
 46 Au    0.18144   -0.01406    0.09042
 47 Pd    0.00689    0.11503   -0.44533

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.274985   -0.013022    9.948802    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.094730    2.220897    9.970347    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.611576    4.009793   10.770462    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794896    1.832481   10.825022    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274824    3.694100   11.625076    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459617    1.493562   11.618334    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972351    3.313619   12.469474    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.186763    1.123480   12.494484    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693776    2.907229   13.301934    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906898    0.733693   13.299780    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379882    2.580525   14.102877    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576897    0.378149   14.118536    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083889    2.206416   14.924200    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293047   -0.009053   14.932742    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.764610    1.831971   15.710796    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576911    4.050641   15.693360    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.508827    1.442330   16.550001    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306557    3.651934   16.531391    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199802    1.090615   17.399684    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973839    3.290835   17.387824    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888259    0.718914   18.179715    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.655535    2.936664   18.245601    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578979    0.353996   18.982369    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394111    2.558983   18.992694    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863147    4.386573   10.023796    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674047    6.592043   10.000159    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.198061    8.407334   10.821071    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.406750    6.215474   10.821407    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.832007    8.090086   11.566399    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042129    5.859609   11.616549    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.569324    7.687612   12.475785    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.738337    5.475857   12.467468    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.306486    7.304151   13.294090    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.521101    5.114868   13.310166    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.953606    6.962264   14.131326    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177382    4.765310   14.107677    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665964    6.593725   14.941486    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863641    4.392126   14.923161    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383754    6.243018   15.715933    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174501    8.431907   15.732627    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093653    5.867941   16.545565    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.866315    8.041470   16.559130    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.756203    5.510180   17.386132    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.566453    7.689249   17.397067    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.464186    5.158038   18.230035    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284973    7.351757   18.178211    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.196623    4.762325   19.022295    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974354    6.973879   18.968720    ( 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 08:13:39  -148.349915  -1.41
iter:   2 08:15:12  -182.506204  -1.15  -1.75
iter:   3 08:16:46  -141.735395  -1.78  -1.45
iter:   4 08:18:20  -138.464868  -2.25  -2.02
iter:   5 08:19:53  -138.222475  -3.03  -2.37
iter:   6 08:21:27  -138.184850c -3.10  -2.44
iter:   7 08:23:01  -138.033263c -3.68  -2.46
iter:   8 08:24:34  -137.958846c -3.27  -2.62
iter:   9 08:26:08  -137.948395c -3.91  -2.87
iter:  10 08:27:41  -137.952908c -4.53  -2.98
iter:  11 08:29:14  -137.942088c -4.88  -2.98
iter:  12 08:30:48  -137.943778c -4.60  -3.08
iter:  13 08:32:21  -137.943463c -4.62  -3.18
iter:  14 08:33:56  -137.940035c -5.21  -3.19
iter:  15 08:35:31  -137.939234c -5.43  -3.38
iter:  16 08:37:05  -137.940885c -5.20  -3.40
iter:  17 08:38:41  -137.938644c -5.48  -3.53
iter:  18 08:40:18  -137.938766c -5.47  -3.53
iter:  19 08:41:54  -137.938486c -6.02  -3.81
iter:  20 08:43:29  -137.938702c -6.02  -3.82
iter:  21 08:45:05  -137.938365c -6.48  -4.00
iter:  22 08:46:40  -137.938824c -6.33  -4.09c
iter:  23 08:48:15  -137.938367c -6.85  -4.11c
iter:  24 08:49:51  -137.938576c -7.08  -4.24c
iter:  25 08:51:26  -137.938468c -7.10  -4.25c
iter:  26 08:53:01  -137.938531c -7.23  -4.33c
iter:  27 08:54:35  -137.938434c -7.24  -4.45c
iter:  28 08:56:10  -137.938527c -7.65c -4.65c

Converged after 28 iterations.

Dipole moment: (-156.203868, 2.340169, 0.055631) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.873354
Potential:      +42.902385
External:        +0.000000
XC:             +68.538887
Entropy (-ST):   -2.547069
Local:           -3.232910
--------------------------
Free energy:   -139.212061
Extrapolated:  -137.938527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42629    1.50275
  0   355     -0.41435    1.45680
  0   356     -0.38897    1.35082
  0   357     -0.34700    1.15523

  1   354     -0.36715    1.25175
  1   355     -0.34808    1.16053
  1   356     -0.32994    1.07110
  1   357     -0.31317    0.98738


Fermi level: -0.31570

No gap

Forces in eV/Ang:
  0 Au    0.08620   -0.01582   -0.04559
  1 Au    0.01759   -0.03170   -0.02901
  2 Au    0.03477    0.04178   -0.18710
  3 Pd   -0.09072    0.11896    0.04637
  4 Pd    0.03859    0.02806   -0.10689
  5 Pd    0.05317   -0.03453   -0.06581
  6 Pd   -0.08879   -0.00898    0.04778
  7 Au   -0.03861    0.01535   -0.14371
  8 Pd    0.02798    0.00091   -0.04048
  9 Pd    0.00684   -0.05696    0.02029
 10 Pd    0.01848   -0.02647    0.00078
 11 Pd   -0.00277   -0.10720   -0.04040
 12 Pd    0.00858    0.03167    0.09913
 13 Pd    0.07232   -0.02775    0.06891
 14 Pd    0.00471    0.04251    0.14414
 15 Pd   -0.05252   -0.01871    0.16516
 16 Au   -0.06633    0.08869    0.04102
 17 Pd    0.00927    0.05223    0.02650
 18 Pd    0.11619   -0.02600    0.17239
 19 Pd    0.01577   -0.03241    0.12216
 20 Pd    0.00470   -0.01754   -0.10660
 21 Au   -0.05343    0.03909    0.11157
 22 Pd   -0.06964   -0.04249   -0.20289
 23 Pd    0.02112    0.03544   -0.23967
 24 Pd    0.00497   -0.02963    0.14924
 25 Pd    0.07815   -0.08112    0.14951
 26 Pd   -0.19603    0.04495    0.01855
 27 Pd   -0.00663    0.01609    0.02402
 28 Au    0.07056   -0.07476   -0.24403
 29 Pd   -0.07926   -0.00981   -0.11059
 30 Au   -0.08788    0.02729   -0.01602
 31 Au    0.03073    0.10460    0.03975
 32 Pd    0.08375    0.01212   -0.00528
 33 Pd   -0.01741   -0.04066   -0.06699
 34 Pd    0.05413    0.02924   -0.03513
 35 Pd    0.09256   -0.04022    0.05269
 36 Pd   -0.05700    0.02971    0.04811
 37 Pd   -0.04686   -0.00719    0.09862
 38 Pd    0.02180   -0.00696    0.12371
 39 Pd   -0.02879    0.03309   -0.00041
 40 Pd   -0.03573   -0.07269    0.01637
 41 Pd    0.01447    0.02132   -0.06378
 42 Pd    0.00650   -0.05558    0.10653
 43 Pd    0.04459   -0.04083    0.17444
 44 Au   -0.02454    0.00133    0.09030
 45 Pd    0.00824    0.00129   -0.10862
 46 Au    0.02667    0.03255   -0.06795
 47 Pd   -0.03264    0.05929   -0.21512

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.283499   -0.016914    9.935327    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.099748    2.221083    9.962255    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.619280    4.010914   10.741786    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785236    1.845621   10.831058    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278071    3.702093   11.611047    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461161    1.494352   11.607713    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962361    3.315216   12.476602    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.183882    1.129160   12.484666    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697395    2.903315   13.301506    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909562    0.727557   13.305685    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381353    2.580161   14.103945    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574740    0.368284   14.117658    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086124    2.211185   14.936414    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303016   -0.013603   14.943040    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.760452    1.836612   15.722548    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569281    4.051850   15.704545    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505347    1.448223   16.553675    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311818    3.655623   16.530394    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216113    1.086314   17.422822    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975603    3.286090   17.403474    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887609    0.714676   18.165644    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.643876    2.941816   18.266427    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569806    0.347264   18.954935    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.398222    2.561876   18.962917    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862354    4.381541   10.044155    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683905    6.582471   10.016642    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179717    8.408845   10.823391    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.409894    6.214929   10.824385    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.833291    8.086545   11.527583    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.027798    5.857960   11.600704    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.560524    7.689354   12.476932    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.736679    5.483941   12.473380    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.319934    7.301411   13.296241    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.525032    5.107864   13.308180    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.956252    6.965464   14.133141    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187389    4.761145   14.115251    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659610    6.596630   14.950939    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857224    4.390482   14.935147    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386230    6.244487   15.726285    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170675    8.436171   15.732073    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092623    5.860747   16.545793    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.867091    8.040476   16.552776    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.754829    5.506303   17.399783    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571760    7.683762   17.419999    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.457931    5.162788   18.245948    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286556    7.355687   18.163669    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.202556    4.765675   19.016308    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970875    6.982305   18.937684    ( 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 08:58:32  -140.900681  -2.11
iter:   2 09:00:08  -158.937192  -1.56  -2.02
iter:   3 09:01:44  -139.991299  -2.15  -1.64
iter:   4 09:03:21  -138.214368  -2.69  -2.20
iter:   5 09:04:58  -138.057367  -3.35  -2.69
iter:   6 09:06:34  -138.045737c -3.81  -2.89
iter:   7 09:08:12  -138.023950c -4.40  -2.97
iter:   8 09:09:48  -138.018339c -4.61  -3.12
iter:   9 09:11:24  -138.017643c -4.68  -3.24
iter:  10 09:13:03  -138.014806c -5.06  -3.35
iter:  11 09:14:41  -138.015387c -5.61  -3.48
iter:  12 09:16:18  -138.014466c -5.41  -3.53
iter:  13 09:17:56  -138.014824c -5.58  -3.72
iter:  14 09:19:35  -138.014685c -6.07  -3.84
iter:  15 09:21:12  -138.015207c -6.21  -3.84
iter:  16 09:22:50  -138.014216c -6.06  -3.93
iter:  17 09:24:28  -138.014554c -6.31  -3.93
iter:  18 09:26:05  -138.014297c -6.65  -4.23c
iter:  19 09:27:43  -138.014327c -7.01  -4.32c
iter:  20 09:29:20  -138.014272c -7.24  -4.40c
iter:  21 09:30:59  -138.014368c -7.05  -4.44c
iter:  22 09:32:36  -138.014177c -7.47c -4.48c

Converged after 22 iterations.

Dipole moment: (-154.843028, 2.567383, 0.058361) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -245.787364
Potential:      +43.558871
External:        +0.000000
XC:             +68.696876
Entropy (-ST):   -2.538740
Local:           -3.213189
--------------------------
Free energy:   -139.283547
Extrapolated:  -138.014177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43360    1.50414
  0   355     -0.42120    1.45647
  0   356     -0.39415    1.34306
  0   357     -0.35620    1.16626

  1   354     -0.37327    1.24789
  1   355     -0.35342    1.15273
  1   356     -0.33946    1.08393
  1   357     -0.32064    0.99003


Fermi level: -0.32263

No gap

Forces in eV/Ang:
  0 Au    0.03384   -0.02306   -0.00751
  1 Au   -0.01548   -0.02669   -0.02537
  2 Au    0.01608    0.00118   -0.07581
  3 Pd   -0.03670    0.03153    0.06098
  4 Pd    0.01509   -0.02970   -0.06747
  5 Pd    0.03468   -0.03180   -0.04715
  6 Pd   -0.03089   -0.00796    0.06632
  7 Au   -0.05136   -0.02507   -0.04401
  8 Pd    0.00913    0.04328   -0.03887
  9 Pd    0.00877   -0.01905   -0.03297
 10 Pd    0.01980   -0.04956   -0.00521
 11 Pd    0.01700   -0.03437   -0.05560
 12 Pd   -0.02483   -0.04036    0.03219
 13 Pd    0.00719    0.01482    0.02538
 14 Pd    0.05869    0.03130    0.07059
 15 Pd   -0.01454   -0.00951    0.12131
 16 Au   -0.00790    0.02716   -0.07393
 17 Pd   -0.03205    0.02835    0.01598
 18 Pd   -0.00563    0.01257    0.08832
 19 Pd   -0.00296   -0.00891    0.11008
 20 Pd    0.02181    0.02150   -0.02396
 21 Au    0.00236    0.02114    0.09668
 22 Pd   -0.04536   -0.00743   -0.08157
 23 Pd    0.00491    0.04109   -0.11887
 24 Pd    0.00521    0.01840    0.08460
 25 Pd    0.07115   -0.05538    0.05511
 26 Pd   -0.08157    0.05641    0.01538
 27 Pd   -0.05392    0.03820    0.01098
 28 Au   -0.02171   -0.01643   -0.14458
 29 Pd    0.03070    0.01692   -0.05510
 30 Au    0.02566    0.05397    0.02208
 31 Au    0.01503    0.01278    0.06849
 32 Pd   -0.03673    0.01551   -0.00142
 33 Pd   -0.03964    0.00209   -0.03523
 34 Pd    0.04512   -0.00198   -0.08830
 35 Pd    0.01892   -0.00033   -0.01245
 36 Pd    0.02095   -0.00813    0.03058
 37 Pd    0.02461    0.00654    0.03842
 38 Pd   -0.02477   -0.05406    0.04441
 39 Pd    0.01949    0.00137   -0.03281
 40 Pd   -0.01457   -0.03261   -0.03083
 41 Pd    0.02670    0.01747   -0.12146
 42 Pd    0.01068   -0.03420    0.07789
 43 Pd    0.00745    0.02245    0.08489
 44 Au    0.01519   -0.03377    0.07404
 45 Pd    0.00024   -0.04881   -0.01999
 46 Au   -0.00949    0.03590   -0.03237
 47 Pd   -0.03192    0.02513   -0.07803

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.291582   -0.023666    9.923358    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.101101    2.219215    9.951702    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.627437    4.009124   10.713129    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775813    1.855699   10.844093    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281085    3.703401   11.593110    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464559    1.492479   11.593645    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953416    3.316243   12.491573    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.175184    1.129775   12.477867    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700607    2.906373   13.297620    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913312    0.722235   13.304842    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384811    2.573494   14.104137    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575527    0.360282   14.110493    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083671    2.207047   14.947129    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.309221   -0.013805   14.952891    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765542    1.843508   15.735792    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562805    4.052949   15.724088    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505391    1.452242   16.542062    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311285    3.660287   16.530011    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223517    1.085866   17.448865    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975769    3.282066   17.429090    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890218    0.715146   18.154918    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.636060    2.947807   18.296044    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557848    0.342161   18.927815    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.401766    2.569107   18.929880    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862016    4.381573   10.068405    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700252    6.569288   10.031865    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161637    8.416465   10.826997    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.404682    6.219529   10.827533    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.825663    8.085737   11.481073    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.023872    5.859801   11.583206    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.562224    7.698146   12.483047    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.735122    5.486655   12.488043    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.321583    7.300207   13.298667    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.523852    5.103932   13.305272    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962480    6.966282   14.122937    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194064    4.759756   14.117139    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660754    6.596073   14.962348    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858145    4.390392   14.946704    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383037    6.237513   15.735225    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172095    8.438377   15.726033    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091810    5.853235   16.539635    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871278    8.040738   16.530608    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.754680    5.500716   17.419095    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575209    7.684842   17.445095    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.455755    5.162032   18.268225    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287634    7.351557   18.153266    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.205185    4.772738   19.009748    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.964350    6.990877   18.908298    ( 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 09:34:56  -140.191877  -2.13
iter:   2 09:36:34  -155.377518  -1.68  -2.08
iter:   3 09:38:12  -139.627660  -2.25  -1.68
iter:   4 09:39:50  -138.230178  -2.82  -2.25
iter:   5 09:41:27  -138.096877  -3.47  -2.71
iter:   6 09:43:04  -138.080231c -3.93  -2.93
iter:   7 09:44:41  -138.064392c -4.44  -3.02
iter:   8 09:46:19  -138.059535c -4.50  -3.18
iter:   9 09:47:57  -138.059635c -4.92  -3.32
iter:  10 09:49:35  -138.058011c -5.25  -3.40
iter:  11 09:51:11  -138.058621c -5.30  -3.52
iter:  12 09:52:48  -138.057617c -5.57  -3.66
iter:  13 09:54:25  -138.057581c -5.79  -3.81
iter:  14 09:56:02  -138.058019c -6.20  -3.84
iter:  15 09:57:38  -138.057494c -6.22  -3.92
iter:  16 09:59:17  -138.057355c -6.15  -3.96
iter:  17 10:00:55  -138.057545c -6.52  -4.21c
iter:  18 10:02:31  -138.057361c -6.81  -4.29c
iter:  19 10:04:06  -138.057407c -7.17  -4.36c
iter:  20 10:05:41  -138.057484c -7.04  -4.41c
iter:  21 10:07:17  -138.057335c -7.28  -4.45c
iter:  22 10:08:53  -138.057409c -7.61c -4.57c

Converged after 22 iterations.

Dipole moment: (-153.442978, 2.945903, 0.058012) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -246.603567
Potential:      +44.139904
External:        +0.000000
XC:             +68.866190
Entropy (-ST):   -2.527114
Local:           -3.196379
--------------------------
Free energy:   -139.320966
Extrapolated:  -138.057409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44263    1.50681
  0   355     -0.42951    1.45648
  0   356     -0.40205    1.34130
  0   357     -0.36719    1.17928

  1   354     -0.38152    1.24767
  1   355     -0.36019    1.14523
  1   356     -0.34907    1.09042
  1   357     -0.32931    0.99186


Fermi level: -0.33094

No gap

Forces in eV/Ang:
  0 Au   -0.02302   -0.00523   -0.00436
  1 Au   -0.01959    0.00291    0.00432
  2 Au    0.00098   -0.04748    0.03002
  3 Pd   -0.00277   -0.00175    0.03642
  4 Pd   -0.00234   -0.02781   -0.00442
  5 Pd   -0.01834   -0.01931   -0.01914
  6 Pd   -0.01047   -0.03099    0.03565
  7 Au    0.00867    0.00367    0.01579
  8 Pd    0.02565    0.02806    0.01003
  9 Pd    0.00061    0.02059   -0.01728
 10 Pd   -0.01160    0.02006   -0.03872
 11 Pd    0.00547    0.02685   -0.09721
 12 Pd    0.00695   -0.03303    0.02255
 13 Pd   -0.00926   -0.01506    0.02583
 14 Pd    0.04017    0.02370   -0.01841
 15 Pd    0.02949   -0.01605    0.03693
 16 Au   -0.00063   -0.01327   -0.05471
 17 Pd   -0.01595    0.00848   -0.02948
 18 Pd   -0.04718    0.00152   -0.01034
 19 Pd   -0.01582    0.00964    0.03189
 20 Pd    0.00747    0.01949    0.01347
 21 Au    0.04300   -0.00764    0.05710
 22 Pd   -0.00811    0.03618   -0.00801
 23 Pd   -0.02388    0.01207    0.02268
 24 Pd    0.00389    0.02335    0.02852
 25 Pd    0.01574   -0.00870    0.01866
 26 Pd    0.00131    0.03348    0.00679
 27 Pd   -0.01420    0.00809    0.02103
 28 Au    0.01696   -0.01376   -0.02971
 29 Pd    0.03416    0.03107    0.01161
 30 Au   -0.01996    0.00057    0.01780
 31 Au    0.04896    0.01786    0.01892
 32 Pd   -0.04955   -0.00380    0.01208
 33 Pd   -0.02675   -0.01169    0.00231
 34 Pd   -0.00020   -0.01247   -0.09232
 35 Pd   -0.04614    0.00881   -0.05148
 36 Pd    0.06555   -0.02036    0.01191
 37 Pd    0.03085   -0.01607    0.03680
 38 Pd   -0.03522   -0.03557   -0.00477
 39 Pd    0.02939   -0.03010   -0.01673
 40 Pd    0.01283    0.00940   -0.06270
 41 Pd    0.01098   -0.01017   -0.07796
 42 Pd    0.01343    0.01207    0.03055
 43 Pd   -0.00657    0.01877   -0.00571
 44 Au    0.00484    0.00180    0.04120
 45 Pd   -0.00946   -0.03102    0.01381
 46 Au   -0.02370    0.02758    0.01333
 47 Pd   -0.01551    0.00581    0.01015

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.291209   -0.025940    9.918994    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.099651    2.219341    9.949373    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.629949    4.003179   10.708226    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772687    1.858843   10.851431    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281701    3.701363   11.587785    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463030    1.490009   11.587597    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949384    3.312907   12.499290    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.174458    1.131118   12.477482    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704714    2.909700   13.298204    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914374    0.723060   13.303436    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384156    2.574823   14.099636    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576009    0.360970   14.097497    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084421    2.203013   14.953218    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.310441   -0.016275   14.959007    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770624    1.848106   15.737195    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564296    4.051393   15.733100    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.504928    1.452001   16.534008    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310016    3.662524   16.526192    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221191    1.085396   17.454942    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974112    3.281940   17.439205    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891447    0.716995   18.152930    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.638383    2.948544   18.310633    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553697    0.344799   18.918768    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.400016    2.572111   18.923301    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862308    4.383723   10.078527    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706130    6.564826   10.038756    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156504    8.421908   10.828714    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.402579    6.221155   10.830984    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.826537    8.083551   11.464646    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.025416    5.863638   11.579635    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.558955    7.699859   12.486394    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.740500    5.490258   12.493522    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.317668    7.299133   13.300846    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.521022    5.100925   13.304899    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963768    6.965322   14.110418    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190870    4.760057   14.112229    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668047    6.593891   14.966947    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861176    4.388206   14.954622    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378575    6.232293   15.737406    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175376    8.435659   15.722941    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093140    5.852222   16.531047    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873380    8.039370   16.516734    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.756071    5.500793   17.427753    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575673    7.686562   17.451544    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.455117    5.162813   18.279012    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286882    7.347696   18.151307    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.203563    4.777662   19.009533    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.960956    6.994105   18.900576    ( 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 10:11:08  -138.147880  -2.87
iter:   2 10:12:43  -138.908338  -3.13  -2.77
iter:   3 10:14:19  -138.089951  -3.47  -2.31
iter:   4 10:15:55  -138.071742  -4.38  -3.09
iter:   5 10:17:31  -138.070781c -4.93  -3.36
iter:   6 10:19:06  -138.069541c -4.97  -3.45
iter:   7 10:20:42  -138.069722c -5.26  -3.56
iter:   8 10:22:18  -138.069223c -5.63  -3.71
iter:   9 10:23:56  -138.071678c -5.67  -3.80
iter:  10 10:25:33  -138.069370c -5.79  -3.65
iter:  11 10:27:07  -138.069344c -6.14  -4.06c
iter:  12 10:28:43  -138.069403c -6.48  -4.16c
iter:  13 10:30:08  -138.069219c -6.65  -4.24c
iter:  14 10:31:34  -138.069245c -6.74  -4.38c
iter:  15 10:33:00  -138.069102c -7.12  -4.52c
iter:  16 10:34:26  -138.069238c -7.42c -4.49c

Converged after 16 iterations.

Dipole moment: (-153.228906, 3.165574, 0.055911) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -246.981074
Potential:      +44.427739
External:        +0.000000
XC:             +68.930059
Entropy (-ST):   -2.523966
Local:           -3.183979
--------------------------
Free energy:   -139.331221
Extrapolated:  -138.069238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44607    1.50484
  0   355     -0.43358    1.45689
  0   356     -0.40591    1.34078
  0   357     -0.37206    1.18363

  1   354     -0.38544    1.24741
  1   355     -0.36408    1.14482
  1   356     -0.35280    1.08922
  1   357     -0.33345    0.99268


Fermi level: -0.33491

No gap

Forces in eV/Ang:
  0 Au   -0.03109    0.00165    0.00482
  1 Au   -0.01439    0.01438    0.00730
  2 Au   -0.00212   -0.02764    0.03699
  3 Pd    0.00136   -0.01056    0.01187
  4 Pd   -0.00438   -0.00493    0.00074
  5 Pd   -0.00279   -0.01597   -0.01925
  6 Pd    0.02521    0.01873    0.01803
  7 Au   -0.01098   -0.01713    0.03089
  8 Pd    0.00216    0.02351    0.01354
  9 Pd    0.00314    0.00828   -0.00029
 10 Pd    0.00231    0.00479   -0.02421
 11 Pd   -0.00284    0.02220   -0.04181
 12 Pd    0.00233   -0.01435    0.01664
 13 Pd   -0.00568   -0.00392   -0.00444
 14 Pd    0.01619   -0.00226   -0.00862
 15 Pd    0.02361   -0.00933    0.02428
 16 Au   -0.00108   -0.01514   -0.02974
 17 Pd   -0.00124   -0.00160   -0.00824
 18 Pd   -0.02884   -0.00388   -0.02563
 19 Pd    0.00037    0.01163    0.01183
 20 Pd   -0.00711    0.01119   -0.00225
 21 Au    0.01298    0.00518    0.02020
 22 Pd    0.00393    0.02002    0.00533
 23 Pd   -0.01531    0.00146    0.03534
 24 Pd    0.00111    0.01351    0.01304
 25 Pd    0.00912   -0.00869   -0.01843
 26 Pd    0.01822    0.00645    0.00440
 27 Pd    0.00389   -0.00516    0.02229
 28 Au   -0.00467    0.00668   -0.00917
 29 Pd    0.01424    0.00984    0.01912
 30 Au    0.02204    0.00852    0.00366
 31 Au    0.01300   -0.03749    0.01227
 32 Pd   -0.04048    0.00271    0.00469
 33 Pd   -0.00877   -0.00090   -0.00139
 34 Pd   -0.00076   -0.01113   -0.04915
 35 Pd   -0.02059    0.00177   -0.03251
 36 Pd    0.01931   -0.01310    0.00501
 37 Pd    0.01397    0.00336   -0.00026
 38 Pd   -0.00544   -0.01610    0.00238
 39 Pd    0.01920   -0.02262    0.00280
 40 Pd    0.00872    0.01178   -0.03288
 41 Pd    0.00379   -0.00778   -0.03352
 42 Pd    0.00900    0.01206    0.01470
 43 Pd   -0.01252    0.00511   -0.01311
 44 Au   -0.00612    0.01501    0.02554
 45 Pd   -0.00585   -0.00119    0.00426
 46 Au   -0.01828    0.01480    0.00681
 47 Pd    0.00098    0.00369    0.01254

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.287386   -0.026493    9.918043    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.097323    2.221191    9.949485    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.630685    3.997922   10.710429    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.771150    1.859293   10.855635    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281599    3.700381   11.585358    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462747    1.486669   11.582442    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951164    3.314745   12.504535    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.172208    1.129080   12.480555    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706386    2.914073   13.299950    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915212    0.723921   13.303214    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384532    2.575571   14.094897    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575694    0.363364   14.087507    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085020    2.200106   14.958279    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.310647   -0.017757   14.960664    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774421    1.849418   15.737743    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567628    4.049446   15.740739    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.504031    1.450558   16.527802    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309588    3.663394   16.524226    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217473    1.084452   17.454563    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973887    3.283290   17.444942    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890778    0.718970   18.150990    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.640334    2.949920   18.318707    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552448    0.348002   18.915079    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397527    2.573498   18.924298    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862590    4.386003   10.084687    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.709875    6.561510   10.039340    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.155884    8.424756   10.830015    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.402507    6.221001   10.835430    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.826662    8.083270   11.456342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.027145    5.866012   11.580353    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.560567    7.701896   12.487708    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.744087    5.486640   12.497257    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.311462    7.299356   13.302078    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.518822    5.099598   13.303948    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964548    6.963707   14.099488    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187919    4.760009   14.106656    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672270    6.591660   14.969431    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863597    4.388069   14.957655    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376791    6.228434   15.739555    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178809    8.431936   15.722498    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094435    5.852959   16.524056    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874657    8.038064   16.507391    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.757822    5.502031   17.433335    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574387    7.687390   17.453125    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.453796    5.165246   18.286626    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285908    7.346500   18.150323    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.200711    4.781492   19.009794    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959860    6.996117   18.898161    ( 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 10:36:29  -138.283229  -3.12
iter:   2 10:37:51  -140.953660  -2.67  -2.58
iter:   3 10:39:12  -138.112372  -3.11  -2.05
iter:   4 10:40:32  -138.076795  -4.05  -3.02
iter:   5 10:41:53  -138.075655c -4.98  -3.40
iter:   6 10:43:13  -138.074443c -5.27  -3.51
iter:   7 10:44:33  -138.074340c -5.42  -3.58
iter:   8 10:45:54  -138.074474c -5.60  -3.79
iter:   9 10:47:16  -138.074000c -6.11  -3.95
iter:  10 10:48:37  -138.074453c -6.21  -3.86
iter:  11 10:49:57  -138.074162c -6.24  -4.06c
iter:  12 10:51:18  -138.074090c -6.68  -4.24c
iter:  13 10:52:39  -138.074154c -6.90  -4.32c
iter:  14 10:54:01  -138.073984c -7.07  -4.40c
iter:  15 10:55:21  -138.074037c -7.10  -4.58c
iter:  16 10:56:42  -138.074019c -7.48c -4.69c

Converged after 16 iterations.

Dipole moment: (-153.223784, 3.254473, 0.054829) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -247.225090
Potential:      +44.626369
External:        +0.000000
XC:             +68.979069
Entropy (-ST):   -2.523164
Local:           -3.192785
--------------------------
Free energy:   -139.335600
Extrapolated:  -138.074019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44755    1.50350
  0   355     -0.43549    1.45713
  0   356     -0.40833    1.34337
  0   357     -0.37457    1.18685

  1   354     -0.38719    1.24696
  1   355     -0.36580    1.14421
  1   356     -0.35424    1.08722
  1   357     -0.33526    0.99256


Fermi level: -0.33675

No gap

Forces in eV/Ang:
  0 Au   -0.01030    0.00385    0.00441
  1 Au   -0.00727    0.01101    0.02185
  2 Au   -0.00529   -0.00524    0.02123
  3 Pd   -0.00668   -0.00399   -0.00055
  4 Pd    0.00978   -0.00640    0.00252
  5 Pd   -0.00360   -0.00465   -0.01358
  6 Pd   -0.00428   -0.01094    0.00635
  7 Au    0.02050    0.01371    0.01321
  8 Pd    0.00286   -0.00802    0.01798
  9 Pd   -0.00898    0.00484    0.00674
 10 Pd    0.00112    0.00103   -0.00664
 11 Pd   -0.00027    0.00581   -0.01405
 12 Pd    0.00865    0.00079   -0.00007
 13 Pd   -0.00249   -0.00575   -0.00039
 14 Pd   -0.00294   -0.00299   -0.00633
 15 Pd    0.00938   -0.00019    0.00180
 16 Au    0.00679   -0.00590   -0.00228
 17 Pd    0.00592   -0.00909    0.00604
 18 Pd   -0.01424    0.00105   -0.01689
 19 Pd    0.00179    0.01203    0.00143
 20 Pd   -0.00554    0.00318   -0.00773
 21 Au   -0.00896    0.00586    0.00122
 22 Pd   -0.00003    0.00631   -0.00540
 23 Pd   -0.00452   -0.00354    0.01143
 24 Pd   -0.00195    0.00169   -0.00167
 25 Pd    0.00226   -0.01183   -0.00725
 26 Pd   -0.00051    0.00051    0.00183
 27 Pd    0.00790   -0.00174    0.00294
 28 Au    0.00684   -0.00965   -0.00112
 29 Pd    0.00129    0.00507    0.01177
 30 Au   -0.00986   -0.01998   -0.00774
 31 Au    0.01307    0.00449   -0.00881
 32 Pd    0.00082    0.00128    0.01066
 33 Pd    0.00092    0.00270    0.01614
 34 Pd   -0.00391   -0.00207   -0.01981
 35 Pd   -0.00306   -0.00228   -0.00664
 36 Pd   -0.00147   -0.00548   -0.00970
 37 Pd    0.00259    0.00293    0.00967
 38 Pd    0.00561   -0.00363   -0.00298
 39 Pd    0.00557   -0.01049   -0.01113
 40 Pd    0.00804    0.00120   -0.00934
 41 Pd   -0.00011   -0.00532   -0.00985
 42 Pd   -0.00412    0.00751    0.00311
 43 Pd   -0.00991    0.00316   -0.00992
 44 Au   -0.00426    0.01462    0.02147
 45 Pd   -0.00088    0.01165    0.00326
 46 Au   -0.00716    0.00817   -0.00392
 47 Pd    0.00084    0.00809   -0.00787

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.350    31.350   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    152.277   152.277   1.2% |
Hamiltonian:                                21.524     0.114   0.0% |
 Atomic:                                     3.824     1.818   0.0% |
  XC Correction:                             2.006     2.006   0.0% |
 Calculate atomic Hamiltonians:             11.900    11.900   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 5.608     5.608   0.0% |
LCAO initialization:                       131.194     0.414   0.0% |
 LCAO eigensolver:                           8.212     0.002   0.0% |
  Calculate projections:                     0.082     0.082   0.0% |
  DenseAtomicCorrection:                     0.067     0.067   0.0% |
  Distribute overlap matrix:                 0.344     0.344   0.0% |
  Orbital Layouts:                           0.530     0.530   0.0% |
  Potential matrix:                          7.149     7.149   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                             120.521   120.521   0.9% |
 Set positions (LCAO WFS):                   2.047     0.601   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.970     0.970   0.0% |
  ST tci:                                    0.381     0.381   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.749     0.749   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               12843.030   299.253   2.3% ||
 Davidson:                               11192.984  2272.073  17.2% |------|
  Apply H:                                 959.543   944.405   7.1% |--|
   HMM T:                                   15.138    15.138   0.1% |
  Subspace diag:                          1849.437     0.040   0.0% |
   calc_h_matrix:                         1295.930   328.690   2.5% ||
    Apply H:                               967.241   950.680   7.2% |--|
     HMM T:                                 16.560    16.560   0.1% |
   diagonalize:                             26.813    26.813   0.2% |
   rotate_psi:                             526.653   526.653   4.0% |-|
  calc. matrices:                         3988.718  2079.700  15.7% |-----|
   Apply H:                               1909.019  1878.952  14.2% |-----|
    HMM T:                                  30.067    30.067   0.2% |
  diagonalize:                            1058.354  1058.354   8.0% |--|
  rotate_psi:                             1064.859  1064.859   8.0% |--|
 Density:                                  817.276     0.008   0.0% |
  Atomic density matrices:                   1.925     1.925   0.0% |
  Mix:                                     300.771   300.771   2.3% ||
  Multipole moments:                         0.162     0.162   0.0% |
  Pseudo density:                          514.411   514.404   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              490.806     2.473   0.0% |
  Atomic:                                   80.523    36.433   0.3% |
   XC Correction:                           44.090    44.090   0.3% |
  Calculate atomic Hamiltonians:           280.574   280.574   2.1% ||
  Communicate:                               0.557     0.557   0.0% |
  Poisson:                                   1.495     1.495   0.0% |
  XC 3D grid:                              125.185   125.185   0.9% |
 Orthonormalize:                            42.710     0.003   0.0% |
  calc_s_matrix:                             7.109     7.109   0.1% |
  inverse-cholesky:                          0.553     0.553   0.0% |
  projections:                              23.278    23.278   0.2% |
  rotate_psi_s:                             11.767    11.767   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      58.539    58.539   0.4% |
-------------------------------------------------------------------
Total:                                             13238.707 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 10:57:04 2023
