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

User:   lacmarco@node061.cluster
Date:   Wed Mar 22 23:40:31 2023
Arch:   x86_64
Pid:    67040
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: 222.88 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                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Au             Au             Pd          
                PPd            AAu                
          Au             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                PPd    Pd       Pd                
          Pd                                      
                          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 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 Pd     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 Au     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 Au     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 Au     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 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     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 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 Au     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 Au     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 Pd     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 23:43:52  -180.025043
iter:   2 23:45:01  -168.141049  -1.27  -1.20
iter:   3 23:46:09  -169.939393  -1.53  -1.26
iter:   4 23:47:16  -179.169385  -1.11  -1.27
iter:   5 23:48:25  -160.447629  -0.62  -1.27
iter:   6 23:49:32  -149.241853  -1.59  -1.64
iter:   7 23:50:40  -141.347162  -1.68  -1.76
iter:   8 23:51:49  -140.077368  -2.32  -1.81
iter:   9 23:52:56  -140.265784  -2.07  -1.89
iter:  10 23:54:04  -138.975876  -2.56  -1.98
iter:  11 23:55:12  -138.557619  -2.78  -2.07
iter:  12 23:56:14  -138.481316  -2.96  -2.16
iter:  13 23:57:08  -138.449490c -3.19  -2.23
iter:  14 23:58:07  -138.244143c -3.01  -2.25
iter:  15 23:59:16  -138.262517c -3.52  -2.38
iter:  16 00:00:23  -138.221448c -3.40  -2.49
iter:  17 00:01:32  -138.153765c -3.73  -2.56
iter:  18 00:02:39  -138.171666c -4.02  -2.87
iter:  19 00:03:47  -138.147064c -4.20  -2.85
iter:  20 00:04:56  -138.144057c -4.75  -3.17
iter:  21 00:06:03  -138.144979c -4.98  -3.34
iter:  22 00:07:12  -138.143934c -5.36  -3.38
iter:  23 00:08:20  -138.145183c -5.60  -3.49
iter:  24 00:09:30  -138.143569c -5.45  -3.46
iter:  25 00:10:38  -138.143742c -6.04  -3.67
iter:  26 00:11:47  -138.143149c -5.92  -3.74
iter:  27 00:12:56  -138.143329c -6.54  -3.87
iter:  28 00:14:05  -138.143245c -6.39  -3.93
iter:  29 00:15:13  -138.143276c -6.41  -4.00c
iter:  30 00:16:22  -138.143226c -6.78  -3.99
iter:  31 00:17:30  -138.143298c -7.15  -4.05c
iter:  32 00:18:39  -138.143201c -6.95  -4.14c
iter:  33 00:19:47  -138.143346c -7.00  -4.22c
iter:  34 00:20:55  -138.143290c -7.46c -4.38c

Converged after 34 iterations.

Dipole moment: (-157.665085, -0.443984, -0.053877) |e|*Ang

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

Kinetic:       -233.510892
Potential:      +28.969142
External:        +0.000000
XC:             +71.154266
Entropy (-ST):   -2.641183
Local:           -3.435215
--------------------------
Free energy:   -139.463882
Extrapolated:  -138.143290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42137    1.48143
  0   358     -0.40537    1.41765
  0   359     -0.38010    1.30813
  0   360     -0.34046    1.11973

  1   357     -0.35003    1.16658
  1   358     -0.33588    1.09708
  1   359     -0.32641    1.04999
  1   360     -0.30944    0.96521


Fermi level: -0.31640

No gap

Forces in eV/Ang:
  0 Pd    0.03775    0.03824    0.37160
  1 Pd    0.02946    0.06360    0.45047
  2 Pd    0.06635   -0.14000    0.17924
  3 Pd    0.00909    0.29113    0.05915
  4 Pd   -0.03277    0.05006   -0.21459
  5 Pd    0.06967    0.18567   -0.19574
  6 Pd   -0.10914    0.01483   -0.24433
  7 Pd   -0.18923    0.14229    0.05918
  8 Pd    0.22545   -0.04427   -0.23466
  9 Pd   -0.08450    0.20924    0.09177
 10 Pd    0.00210    0.01654    0.03928
 11 Pd    0.29356    0.13159    0.13207
 12 Pd   -0.25176   -0.00992   -0.33003
 13 Pd   -0.08648   -0.07004   -0.25956
 14 Au    0.13393   -0.01411   -0.18101
 15 Pd    0.25028    0.16550   -0.00304
 16 Pd    0.18946    0.05534   -0.09066
 17 Pd   -0.08662    0.00481   -0.15898
 18 Au   -0.13138   -0.02563    0.52952
 19 Pd    0.01574    0.16550    0.37071
 20 Au   -0.21494   -0.02896    0.58131
 21 Pd    0.13023    0.32075    0.01470
 22 Au    0.14902   -0.01206    0.10398
 23 Pd   -0.12217    0.08726   -0.25324
 24 Pd   -0.03072   -0.17431    0.42526
 25 Au    0.14727   -0.07940   -0.16446
 26 Au   -0.12961   -0.04945   -0.45940
 27 Pd    0.06504   -0.11510    0.14338
 28 Au    0.07981    0.20816   -0.66574
 29 Pd   -0.18175   -0.30730   -0.35072
 30 Pd    0.15056    0.11513    0.14648
 31 Pd    0.06768   -0.21956   -0.12980
 32 Pd   -0.21996   -0.14045    0.15308
 33 Pd    0.08033   -0.04036    0.05831
 34 Au   -0.14345    0.07107    0.23671
 35 Pd   -0.30085   -0.11096    0.01573
 36 Pd    0.32545    0.10044   -0.01563
 37 Au   -0.01449   -0.00279   -0.04392
 38 Pd   -0.07349    0.01267   -0.04687
 39 Pd   -0.23186   -0.19674   -0.21678
 40 Pd   -0.03342    0.02540    0.15230
 41 Pd    0.21946   -0.31733   -0.02016
 42 Pd    0.14180   -0.00897    0.34926
 43 Pd    0.06214   -0.24919    0.16033
 44 Pd   -0.17090    0.00478   -0.21503
 45 Pd   -0.08265   -0.08527   -0.08700
 46 Au   -0.00914    0.03653    0.02603
 47 Pd   -0.00453   -0.07905   -0.32208

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284661    0.003824   10.037160    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079018    2.205005   10.045047    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594741    4.016849   10.837311    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793830    1.861317   10.825302    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277608    3.669415   11.617314    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492666    1.484330   11.619200    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962751    3.299451   12.433727    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159556    1.113552   12.464078    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713059    2.927100   13.254080    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886877    0.753805   13.286724    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383503    2.566740   14.100861    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617462    0.379599   14.110140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050896    2.197653   14.883317    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272238   -0.007004   14.890364    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.806313    1.830793   15.717606    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613135    4.047399   15.735402    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504645    1.471297   16.546027    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272224    3.664890   16.539195    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.165341    1.096759   17.427431    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975239    3.314517   17.411551    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.873834    0.729985   18.251997    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703536    2.963602   18.195336    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.603008    0.365235   19.023651    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371076    2.573812   18.987929    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868186    4.379859   10.042526    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.681171    6.587995    9.983554    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.165518    8.423194   10.773447    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389796    6.217984   10.833724    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.879239    8.082514   11.572199    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057897    5.832323   11.603701    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.579094    7.706771   12.472808    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.775619    5.474657   12.445180    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.258890    7.314771   13.292855    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493733    5.126135   13.283377    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.959320    6.969482   14.120604    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.148394    4.752635   14.098506    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.698989    6.605980   14.914757    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.869809    4.397011   14.911928    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375943    6.230762   15.731019    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155293    8.408465   15.714028    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072730    5.865594   16.570323    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893204    8.029965   16.553077    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783031    5.495715   17.409405    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570251    7.670338   17.390513    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468609    5.130650   18.172363    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272621    7.320290   18.185166    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.177565    4.767384   19.015856    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973212    6.954471   18.981045    ( 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 00:22:35  -145.510851  -1.42
iter:   2 00:23:44  -169.917135  -1.36  -1.84
iter:   3 00:24:53  -140.541630  -1.88  -1.53
iter:   4 00:26:02  -138.894910  -2.37  -2.14
iter:   5 00:27:11  -138.684638  -3.18  -2.39
iter:   6 00:28:18  -138.698419c -3.24  -2.51
iter:   7 00:29:27  -138.500208c -3.68  -2.46
iter:   8 00:30:37  -138.465979c -3.53  -2.73
iter:   9 00:31:46  -138.454448c -3.86  -2.88
iter:  10 00:32:56  -138.450485c -4.65  -3.04
iter:  11 00:34:05  -138.447656c -4.49  -3.11
iter:  12 00:35:15  -138.450496c -4.69  -3.28
iter:  13 00:36:22  -138.453199c -5.05  -3.30
iter:  14 00:37:31  -138.448851c -5.41  -3.30
iter:  15 00:38:39  -138.447560c -5.26  -3.50
iter:  16 00:39:48  -138.447308c -5.51  -3.68
iter:  17 00:40:47  -138.447009c -5.77  -3.82
iter:  18 00:41:42  -138.446664c -6.16  -3.87
iter:  19 00:42:42  -138.446873c -6.20  -3.99
iter:  20 00:43:50  -138.446597c -6.42  -3.93
iter:  21 00:44:57  -138.446477c -6.73  -4.06c
iter:  22 00:46:05  -138.446512c -6.91  -4.26c
iter:  23 00:47:12  -138.446501c -7.13  -4.33c
iter:  24 00:48:21  -138.446511c -7.13  -4.43c
iter:  25 00:49:27  -138.446578c -7.42c -4.51c

Converged after 25 iterations.

Dipole moment: (-156.351494, -0.072231, -0.054204) |e|*Ang

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

Kinetic:       -243.369135
Potential:      +37.591131
External:        +0.000000
XC:             +72.065502
Entropy (-ST):   -2.635078
Local:           -3.416537
--------------------------
Free energy:   -139.764117
Extrapolated:  -138.446578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42533    1.47727
  0   358     -0.40620    1.40011
  0   359     -0.38288    1.29785
  0   360     -0.34340    1.10936

  1   357     -0.35243    1.15369
  1   358     -0.34111    1.09801
  1   359     -0.33038    1.04463
  1   360     -0.31317    0.95863


Fermi level: -0.32144

No gap

Forces in eV/Ang:
  0 Pd   -0.02085    0.00534    0.25181
  1 Pd   -0.01405    0.02330    0.23870
  2 Pd    0.08733    0.00173    0.02992
  3 Pd   -0.00422    0.05861    0.03394
  4 Pd   -0.07059    0.02318   -0.13875
  5 Pd    0.04353    0.06423   -0.12886
  6 Pd   -0.07505    0.04428    0.09620
  7 Pd   -0.03999    0.02724    0.02209
  8 Pd    0.09319   -0.01396   -0.01573
  9 Pd   -0.00906   -0.03963   -0.14444
 10 Pd   -0.04118    0.01694   -0.05939
 11 Pd    0.03950   -0.03097   -0.10658
 12 Pd   -0.07161   -0.01623    0.04748
 13 Pd    0.03147    0.05573    0.07666
 14 Au   -0.05237   -0.05551    0.17401
 15 Pd   -0.00152    0.04424   -0.08489
 16 Pd    0.06116   -0.06388    0.00581
 17 Pd    0.10275   -0.00445   -0.03093
 18 Au    0.04113   -0.03440    0.18812
 19 Pd    0.04918   -0.02405    0.12538
 20 Au    0.00017    0.04945    0.15080
 21 Pd   -0.00026    0.03253   -0.06413
 22 Au    0.02697    0.02651   -0.06132
 23 Pd   -0.10365    0.13690   -0.13929
 24 Pd    0.02489   -0.05774    0.17501
 25 Au    0.15962   -0.10428   -0.03017
 26 Au    0.03328   -0.05840   -0.09550
 27 Pd   -0.01540   -0.06112    0.09275
 28 Au   -0.04510    0.04290   -0.21626
 29 Pd   -0.04930    0.00756   -0.09099
 30 Pd   -0.10037   -0.00798   -0.04990
 31 Pd   -0.02957    0.11363    0.01387
 32 Pd    0.02504   -0.02833   -0.10180
 33 Pd   -0.01347   -0.03899   -0.00623
 34 Au    0.06045    0.03461   -0.25817
 35 Pd   -0.04777   -0.00909   -0.02974
 36 Pd    0.03276   -0.03243   -0.06220
 37 Au    0.00525   -0.00241    0.02152
 38 Pd    0.01483    0.01636    0.01603
 39 Pd   -0.12501    0.10817    0.09532
 40 Pd   -0.02429   -0.08458    0.01182
 41 Pd    0.07842    0.00843    0.06043
 42 Pd    0.04634   -0.05304    0.13707
 43 Pd    0.04804   -0.05932    0.10612
 44 Pd    0.00666    0.01999   -0.07482
 45 Pd   -0.05562   -0.06131   -0.05273
 46 Au   -0.10377    0.00250    0.02357
 47 Pd    0.00489   -0.02408   -0.17852

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282900    0.005298   10.076113    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077917    2.209233   10.084070    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606915    4.014072   10.844825    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793505    1.874754   10.830746    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268214    3.673339   11.595639    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.499516    1.496207   11.599147    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951176    3.305221   12.440357    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150588    1.119946   12.468063    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.729352    2.924435   13.247130    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883957    0.753393   13.270892    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378476    2.569179   14.094384    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.628598    0.378596   14.099834    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.036697    2.195442   14.882116    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274266   -0.001636   14.894262    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802723    1.823654   15.735173    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.618293    4.056383   15.724882    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516225    1.464612   16.544806    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283030    3.664444   16.531990    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.167602    1.091975   17.461913    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981633    3.315090   17.434912    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.869263    0.735458   18.282989    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706286    2.974460   18.187751    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.609513    0.368243   19.018319    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355700    2.592538   18.965363    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870595    4.369023   10.073166    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.703978    6.573455    9.976325    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.166850    8.414944   10.751872    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389289    6.207998   10.848211    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.875389    8.092245   11.531341    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.047942    5.826691   11.585002    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.569947    7.708247   12.469791    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.773422    5.483964   12.444115    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.257275    7.308282   13.283585    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493790    5.120471   13.283855    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.963702    6.975264   14.093861    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.136085    4.749145   14.095179    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.709976    6.604130   14.906762    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.870146    4.396655   14.913640    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376200    6.233047   15.731992    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.134942    8.417586   15.721138    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069024    5.855719   16.575032    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907551    8.024225   16.560090    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791768    5.488991   17.433749    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577496    7.657709   17.407009    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465780    5.133214   18.158554    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264005    7.310916   18.176812    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.164589    4.768472   19.019315    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973718    6.949816   18.952177    ( 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 00:51:06  -140.584681  -1.94
iter:   2 00:52:15  -150.362643  -1.85  -2.12
iter:   3 00:53:23  -139.311534  -2.29  -1.76
iter:   4 00:54:31  -138.601270  -2.94  -2.34
iter:   5 00:55:40  -138.568685  -3.67  -2.81
iter:   6 00:56:49  -138.547351c -3.80  -2.89
iter:   7 00:57:58  -138.544248c -4.37  -3.06
iter:   8 00:59:06  -138.539871c -4.34  -3.09
iter:   9 01:00:15  -138.540166c -4.94  -3.23
iter:  10 01:01:24  -138.536638c -5.18  -3.26
iter:  11 01:02:32  -138.536276c -5.22  -3.41
iter:  12 01:03:40  -138.536176c -5.01  -3.53
iter:  13 01:04:47  -138.536083c -5.73  -3.67
iter:  14 01:05:57  -138.536020c -5.96  -3.78
iter:  15 01:07:05  -138.536058c -5.57  -3.81
iter:  16 01:08:13  -138.535507c -6.24  -3.84
iter:  17 01:09:22  -138.535501c -6.46  -4.05c
iter:  18 01:10:30  -138.535384c -6.88  -4.18c
iter:  19 01:11:39  -138.535357c -6.77  -4.25c
iter:  20 01:12:46  -138.535298c -6.92  -4.34c
iter:  21 01:13:51  -138.535309c -7.28  -4.53c
iter:  22 01:14:49  -138.535298c -7.28  -4.57c
iter:  23 01:15:43  -138.535335c -7.68c -4.66c

Converged after 23 iterations.

Dipole moment: (-156.135742, -0.330927, -0.053622) |e|*Ang

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

Kinetic:       -243.601597
Potential:      +37.679954
External:        +0.000000
XC:             +72.114504
Entropy (-ST):   -2.623237
Local:           -3.416577
--------------------------
Free energy:   -139.846953
Extrapolated:  -138.535335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42968    1.46643
  0   358     -0.41171    1.39326
  0   359     -0.38775    1.28752
  0   360     -0.35183    1.11570

  1   357     -0.35692    1.14077
  1   358     -0.34775    1.09557
  1   359     -0.33768    1.04546
  1   360     -0.31739    0.94411


Fermi level: -0.32858

No gap

Forces in eV/Ang:
  0 Pd   -0.00627   -0.01982    0.07689
  1 Pd   -0.01476   -0.01395    0.06931
  2 Pd    0.01699    0.03293   -0.05069
  3 Pd    0.00665   -0.01862    0.00504
  4 Pd   -0.02395    0.01021   -0.06230
  5 Pd   -0.01939   -0.00624   -0.07593
  6 Pd   -0.01554    0.04971    0.23053
  7 Pd    0.01566   -0.03328    0.08951
  8 Pd   -0.06926   -0.02087    0.09466
  9 Pd    0.00837   -0.02278   -0.02471
 10 Pd   -0.02014   -0.00709   -0.03702
 11 Pd   -0.07655   -0.02039   -0.07284
 12 Pd    0.04615    0.00046    0.11489
 13 Pd    0.01627    0.01622    0.08179
 14 Au   -0.04269   -0.06033    0.01968
 15 Pd   -0.04571   -0.06133   -0.04810
 16 Pd    0.01096   -0.04002   -0.04196
 17 Pd    0.07350   -0.03764   -0.01138
 18 Au    0.02880    0.01076    0.10821
 19 Pd    0.01581   -0.03052    0.05565
 20 Au    0.03813    0.00777    0.07891
 21 Pd   -0.02054   -0.04473   -0.03823
 22 Au   -0.00344    0.03377   -0.04280
 23 Pd   -0.06880    0.09954   -0.04408
 24 Pd    0.05138    0.01226    0.03572
 25 Au    0.08365   -0.08758   -0.02019
 26 Au    0.02819   -0.03143   -0.04211
 27 Pd   -0.00913   -0.00307    0.00366
 28 Au    0.01582    0.00064   -0.14964
 29 Pd    0.00138    0.04612   -0.03350
 30 Pd   -0.09728   -0.02210   -0.00033
 31 Pd   -0.02080    0.09090    0.03074
 32 Pd    0.03608    0.04831   -0.04087
 33 Pd   -0.02598    0.01969   -0.00556
 34 Au    0.00164    0.04083   -0.05550
 35 Pd    0.05435    0.04595   -0.03627
 36 Pd   -0.06186   -0.00477    0.00586
 37 Au   -0.00715   -0.00932    0.05140
 38 Pd    0.04113    0.01866   -0.04532
 39 Pd    0.07483    0.04060    0.03028
 40 Pd    0.04350   -0.01091   -0.14951
 41 Pd   -0.01698    0.00663   -0.09919
 42 Pd   -0.00917   -0.02531   -0.00229
 43 Pd    0.00219    0.01399    0.04144
 44 Pd    0.03591    0.00079   -0.01206
 45 Pd    0.01970   -0.01374    0.01718
 46 Au   -0.07102   -0.00172    0.03484
 47 Pd   -0.01934   -0.00039   -0.04835

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281834    0.003487   10.104024    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075822    2.209444   10.111800    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.614140    4.016158   10.842342    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794405    1.879906   10.833938    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261343    3.676623   11.577343    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.499944    1.501404   11.579734    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943901    3.314198   12.471738    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147649    1.119079   12.482370    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727825    2.920179   13.255264    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883207    0.752343   13.263028    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374000    2.569219   14.087485    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.625019    0.376845   14.087678    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.035488    2.194641   14.893994    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276281    0.001695   14.904091    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.797042    1.812755   15.741994    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.616440    4.052797   15.714619    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523726    1.457398   16.537653    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295930    3.659167   16.526259    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.170944    1.091538   17.494271    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986172    3.312849   17.454533    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.870652    0.738099   18.310669    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705791    2.975450   18.180044    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.612858    0.373791   19.011706    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339656    2.613589   18.948854    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878161    4.365133   10.093129    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.724885    6.555571    9.969318    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.169807    8.407262   10.733784    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388550    6.202919   10.855218    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.877088    8.097889   11.489647    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042779    5.827832   11.570241    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555026    7.706939   12.470264    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.770526    5.497330   12.446597    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.259344    7.311202   13.276406    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491091    5.120802   13.283874    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.963910    6.983620   14.079552    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.136130    4.753084   14.089216    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.708704    6.603906   14.904653    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.869125    4.395222   14.920829    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381162    6.236533   15.725596    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.135772    8.424213   15.725443    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073377    5.851093   16.557712    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912479    8.019792   16.548648    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.795018    5.483104   17.445513    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580947    7.652643   17.420080    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467928    5.134254   18.149864    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262874    7.304899   18.175379    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.150267    4.768997   19.025571    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971184    6.947322   18.932183    ( 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 01:17:23  -138.855551  -2.29
iter:   2 01:18:30  -141.736098  -2.57  -2.54
iter:   3 01:19:39  -138.664987  -2.96  -2.03
iter:   4 01:20:46  -138.590197  -3.69  -2.80
iter:   5 01:21:55  -138.587237c -4.33  -3.11
iter:   6 01:23:02  -138.585712c -4.57  -3.17
iter:   7 01:24:11  -138.583145c -4.62  -3.24
iter:   8 01:25:19  -138.583819c -4.94  -3.44
iter:   9 01:26:28  -138.584383c -5.18  -3.50
iter:  10 01:27:40  -138.582103c -5.45  -3.42
iter:  11 01:28:49  -138.581915c -5.52  -3.71
iter:  12 01:30:00  -138.581833c -5.80  -3.86
iter:  13 01:31:10  -138.581756c -6.04  -3.94
iter:  14 01:32:19  -138.581657c -6.16  -4.10c
iter:  15 01:33:28  -138.581682c -6.52  -4.24c
iter:  16 01:34:37  -138.581596c -6.82  -4.26c
iter:  17 01:35:47  -138.581680c -6.87  -4.32c
iter:  18 01:36:58  -138.581594c -6.96  -4.27c
iter:  19 01:38:07  -138.581590c -7.37  -4.54c
iter:  20 01:39:17  -138.581587c -7.57c -4.64c

Converged after 20 iterations.

Dipole moment: (-156.540979, -0.437572, -0.052395) |e|*Ang

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

Kinetic:       -244.448380
Potential:      +38.323820
External:        +0.000000
XC:             +72.250080
Entropy (-ST):   -2.612548
Local:           -3.400833
--------------------------
Free energy:   -139.887861
Extrapolated:  -138.581587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43476    1.45662
  0   358     -0.41763    1.38623
  0   359     -0.39359    1.27957
  0   360     -0.36115    1.12432

  1   357     -0.36437    1.14016
  1   358     -0.35418    1.08987
  1   359     -0.34584    1.04842
  1   360     -0.32229    0.93081


Fermi level: -0.33615

No gap

Forces in eV/Ang:
  0 Pd    0.01864   -0.02589   -0.02654
  1 Pd    0.01943   -0.01385    0.03051
  2 Pd   -0.03737   -0.00990   -0.01517
  3 Pd   -0.02218   -0.01289    0.01698
  4 Pd    0.02304   -0.01310    0.01567
  5 Pd   -0.03854   -0.00465   -0.00166
  6 Pd    0.01272    0.01723    0.08698
  7 Pd    0.02648   -0.03085    0.07759
  8 Pd   -0.08383    0.01642    0.02556
  9 Pd    0.00117   -0.01390   -0.02365
 10 Pd    0.01592   -0.00078   -0.03580
 11 Pd   -0.05950    0.00035   -0.06325
 12 Pd    0.03950   -0.01360    0.12192
 13 Pd   -0.00090   -0.01736    0.05877
 14 Au   -0.01677   -0.02761    0.00808
 15 Pd   -0.00876   -0.05729    0.01119
 16 Pd   -0.01139   -0.01633   -0.04042
 17 Pd    0.01219   -0.00871   -0.00937
 18 Au    0.01313    0.00377    0.04726
 19 Pd   -0.01382   -0.00308    0.03243
 20 Au    0.03582   -0.01338    0.01953
 21 Pd   -0.02694   -0.05556   -0.02926
 22 Au   -0.01429    0.01191   -0.04421
 23 Pd   -0.03453    0.02718    0.01473
 24 Pd    0.01855    0.00794    0.00903
 25 Au    0.01910   -0.03961   -0.02846
 26 Au    0.01233    0.01084   -0.00469
 27 Pd    0.01528    0.03690   -0.02516
 28 Au    0.02904   -0.03578   -0.08027
 29 Pd    0.03923    0.03015    0.00050
 30 Pd   -0.03542   -0.00628    0.03956
 31 Pd   -0.01792    0.02504    0.02678
 32 Pd    0.00113    0.06765   -0.01485
 33 Pd   -0.01778    0.02280   -0.00493
 34 Au   -0.00441    0.00883   -0.05388
 35 Pd    0.02198    0.03665   -0.04077
 36 Pd   -0.04078   -0.00176    0.05134
 37 Au    0.02214    0.01213    0.07008
 38 Pd    0.01213   -0.00539   -0.03410
 39 Pd    0.07261    0.00230    0.04006
 40 Pd    0.01034   -0.00267   -0.05635
 41 Pd   -0.02123    0.01647   -0.05326
 42 Pd   -0.01622    0.00605   -0.05647
 43 Pd   -0.01751    0.03210   -0.00547
 44 Pd    0.01245    0.00720   -0.03076
 45 Pd    0.05600    0.01066    0.00865
 46 Au    0.00323    0.02228   -0.02005
 47 Pd   -0.02091   -0.00521   -0.00833

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284156   -0.000498   10.114961    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078059    2.208311   10.131424    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.612674    4.014373   10.841166    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791331    1.882426   10.838371    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261319    3.676344   11.570616    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495633    1.504581   11.570445    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941650    3.320148   12.493441    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148775    1.115719   12.498590    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718236    2.920905   13.259431    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882449    0.750590   13.255179    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374366    2.569550   14.079400    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617892    0.376681   14.073780    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.037996    2.192024   14.914094    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276740    0.000643   14.915280    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792868    1.804529   15.747238    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.616241    4.045253   15.711832    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526491    1.452137   16.529229    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302668    3.656387   16.521675    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.173741    1.091145   17.517172    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986407    3.312397   17.469523    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.874950    0.737598   18.327797    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702499    2.970189   18.172459    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.613139    0.377501   19.002834    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.327367    2.626561   18.942210    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883250    4.363000   10.106055    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.737449    6.542295    9.961531    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.172239    8.405333   10.723331    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390747    6.205086   10.856116    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.881510    8.096296   11.457874    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.045065    5.830761   11.562257    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544753    7.706247   12.476257    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766946    5.505446   12.450669    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.259123    7.320577   13.271278    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487981    5.123259   13.283407    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.963547    6.988334   14.064204    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.136516    4.758696   14.081068    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.705061    6.603610   14.910400    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.872145    4.396570   14.933320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384118    6.237078   15.718801    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.142846    8.427165   15.732995    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.075404    5.847968   16.545867    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.913615    8.019129   16.538674    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.795314    5.481319   17.445253    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580619    7.653261   17.425919    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469375    5.136026   18.140082    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269268    7.303105   18.174685    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.144790    4.772736   19.024916    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.967455    6.944888   18.919958    ( 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 01:40:58  -138.663335  -2.54
iter:   2 01:42:08  -138.793843  -3.32  -2.83
iter:   3 01:43:16  -138.708681c -3.60  -2.61
iter:   4 01:44:26  -138.605270c -4.22  -2.71
iter:   5 01:45:37  -138.603516c -4.63  -3.25
iter:   6 01:46:45  -138.602574c -4.67  -3.33
iter:   7 01:47:55  -138.602414c -5.01  -3.48
iter:   8 01:48:59  -138.602343c -5.29  -3.59
iter:   9 01:49:57  -138.604113c -5.40  -3.72
iter:  10 01:50:56  -138.602014c -5.61  -3.49
iter:  11 01:52:06  -138.601613c -5.85  -3.83
iter:  12 01:53:17  -138.601478c -6.21  -4.02c
iter:  13 01:54:27  -138.601451c -6.38  -4.11c
iter:  14 01:55:38  -138.601386c -6.53  -4.19c
iter:  15 01:56:49  -138.601361c -6.58  -4.36c
iter:  16 01:58:00  -138.601391c -6.98  -4.25c
iter:  17 01:59:11  -138.601365c -7.30  -4.43c
iter:  18 02:00:21  -138.601367c -7.41c -4.58c

Converged after 18 iterations.

Dipole moment: (-156.611091, -0.317365, -0.049851) |e|*Ang

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

Kinetic:       -244.207731
Potential:      +38.063547
External:        +0.000000
XC:             +72.236125
Entropy (-ST):   -2.607976
Local:           -3.389319
--------------------------
Free energy:   -139.905355
Extrapolated:  -138.601367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43856    1.45404
  0   358     -0.42087    1.38109
  0   359     -0.39704    1.27494
  0   360     -0.36661    1.12933

  1   357     -0.36908    1.14142
  1   358     -0.35748    1.08419
  1   359     -0.35102    1.05203
  1   360     -0.32431    0.91871


Fermi level: -0.34060

No gap

Forces in eV/Ang:
  0 Pd    0.00912   -0.01829   -0.02386
  1 Pd    0.01993   -0.00952    0.01459
  2 Pd   -0.02112   -0.00524    0.01746
  3 Pd   -0.01737   -0.02579    0.01382
  4 Pd    0.01794   -0.00308    0.04222
  5 Pd   -0.01304   -0.01676    0.02850
  6 Pd    0.00757   -0.00311    0.03036
  7 Pd    0.00836   -0.01170    0.03258
  8 Pd   -0.04529    0.03079    0.01140
  9 Pd   -0.00222   -0.00035    0.00265
 10 Pd    0.01089    0.00333   -0.01573
 11 Pd   -0.02846    0.01854   -0.03535
 12 Pd    0.02481   -0.00336    0.06667
 13 Pd   -0.00647   -0.01831    0.03518
 14 Au    0.00018    0.00300   -0.01959
 15 Pd    0.01761   -0.03690    0.00920
 16 Pd   -0.00178    0.00844   -0.03026
 17 Pd   -0.02261    0.00148    0.00051
 18 Au   -0.00815    0.00667    0.02119
 19 Pd   -0.01847    0.00078    0.02727
 20 Au    0.00375   -0.00336   -0.00454
 21 Pd   -0.02425   -0.01734   -0.01233
 22 Au   -0.01009   -0.00600   -0.03105
 23 Pd    0.00180   -0.00494    0.01681
 24 Pd   -0.00346    0.01373   -0.00583
 25 Au   -0.00468   -0.00812   -0.01405
 26 Au    0.01488    0.01656    0.01282
 27 Pd    0.01292    0.01923   -0.00920
 28 Au    0.02779   -0.03310   -0.04517
 29 Pd    0.02611    0.01391    0.00394
 30 Pd    0.00607   -0.00148    0.00933
 31 Pd    0.00965   -0.01006    0.01103
 32 Pd   -0.01162    0.03785    0.00651
 33 Pd   -0.01502    0.01492   -0.01507
 34 Au   -0.01283   -0.00827   -0.01183
 35 Pd    0.01130    0.01567   -0.01573
 36 Pd   -0.01244   -0.00058    0.03839
 37 Au    0.00380    0.00538    0.03542
 38 Pd    0.00197   -0.00648   -0.01402
 39 Pd    0.03745   -0.03148    0.01465
 40 Pd   -0.00642    0.00988   -0.02320
 41 Pd   -0.02389    0.00043   -0.02896
 42 Pd   -0.00958    0.01370   -0.04337
 43 Pd    0.00346    0.02047   -0.01839
 44 Pd   -0.00193    0.01138   -0.03348
 45 Pd    0.02412    0.01997   -0.00675
 46 Au    0.01968    0.00888   -0.03191
 47 Pd    0.00118   -0.01080    0.00892

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285867   -0.004367   10.118435    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081353    2.206787   10.142759    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610414    4.013317   10.843592    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788002    1.880060   10.842099    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262901    3.676298   11.572710    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492983    1.503767   11.569799    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941023    3.322251   12.506825    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149703    1.113283   12.508958    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709605    2.925277   13.262759    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881769    0.749808   13.251994    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375405    2.570266   14.074015    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611870    0.379140   14.063208    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041697    2.190697   14.930431    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276244   -0.001725   14.924714    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791039    1.801610   15.747291    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.618781    4.037831   15.711007    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528075    1.451067   16.521929    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302722    3.655422   16.519856    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.173721    1.091783   17.530408    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984415    3.312077   17.480114    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.876609    0.737556   18.335032    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697995    2.966709   18.167594    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.612213    0.378171   18.994947    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.322441    2.631868   18.940584    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884812    4.363770   10.111481    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.742864    6.535448    9.956606    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.175572    8.406256   10.720286    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393087    6.207597   10.856281    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.886685    8.091750   11.437735    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.048711    5.833653   11.558817    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541171    7.705712   12.478845    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767116    5.507830   12.453616    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.257595    7.328632   13.269710    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484616    5.125874   13.280963    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.961894    6.989244   14.055658    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.137918    4.762704   14.075957    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.702501    6.603234   14.916999    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.873375    4.397557   14.942525    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385676    6.236665   15.714532    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.149390    8.424369   15.738039    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.075135    5.847717   16.537984    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911310    8.018577   16.531200    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.794595    5.482060   17.440736    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581757    7.655568   17.426522    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469621    5.138430   18.131218    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273954    7.304710   18.172954    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.144413    4.775060   19.020642    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966545    6.942226   18.915175    ( 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 02:02:02  -138.655938  -2.87
iter:   2 02:03:13  -138.840330  -3.48  -2.88
iter:   3 02:04:24  -138.673289c -3.73  -2.56
iter:   4 02:05:36  -138.610884c -4.46  -2.80
iter:   5 02:06:46  -138.608447c -4.97  -3.30
iter:   6 02:08:15  -138.607511c -5.06  -3.40
iter:   7 02:09:24  -138.607460c -5.17  -3.55
iter:   8 02:10:33  -138.607736c -5.53  -3.71
iter:   9 02:11:43  -138.608371c -5.65  -3.80
iter:  10 02:12:51  -138.607438c -5.91  -3.64
iter:  11 02:13:59  -138.607106c -6.05  -3.96
iter:  12 02:14:57  -138.607022c -6.38  -4.15c
iter:  13 02:15:52  -138.606944c -6.72  -4.26c
iter:  14 02:16:57  -138.606942c -6.77  -4.37c
iter:  15 02:18:08  -138.606966c -6.96  -4.48c
iter:  16 02:19:18  -138.606938c -7.31  -4.51c
iter:  17 02:20:27  -138.606965c -7.61c -4.46c

Converged after 17 iterations.

Dipole moment: (-156.376102, -0.102819, -0.047680) |e|*Ang

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

Kinetic:       -243.874503
Potential:      +37.782847
External:        +0.000000
XC:             +72.165265
Entropy (-ST):   -2.606637
Local:           -3.377255
--------------------------
Free energy:   -139.910284
Extrapolated:  -138.606965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44044    1.45503
  0   358     -0.42221    1.37983
  0   359     -0.39839    1.27364
  0   360     -0.36832    1.12968

  1   357     -0.37085    1.14211
  1   358     -0.35866    1.08193
  1   359     -0.35313    1.05440
  1   360     -0.32469    0.91247


Fermi level: -0.34224

No gap

Forces in eV/Ang:
  0 Pd    0.00658    0.00069   -0.01305
  1 Pd    0.00427   -0.00159    0.00170
  2 Pd    0.00161   -0.01128    0.01741
  3 Pd    0.00721   -0.00781    0.00828
  4 Pd    0.00673    0.00229    0.03270
  5 Pd    0.00423   -0.00711    0.02906
  6 Pd    0.00199   -0.01182   -0.02635
  7 Pd   -0.00584    0.00750   -0.00642
  8 Pd    0.00562    0.01440   -0.00633
  9 Pd   -0.00067    0.00334    0.02813
 10 Pd    0.00820    0.00348    0.01173
 11 Pd    0.00480    0.00564    0.00402
 12 Pd   -0.01064   -0.00723    0.00115
 13 Pd   -0.00318   -0.00034   -0.00898
 14 Au    0.00921    0.00852   -0.01910
 15 Pd    0.01310    0.00274   -0.00733
 16 Pd   -0.00701    0.01211   -0.00298
 17 Pd   -0.02120    0.00490   -0.00429
 18 Au   -0.01331    0.00534   -0.00046
 19 Pd   -0.00980    0.00232   -0.00010
 20 Au   -0.01255   -0.00151   -0.01671
 21 Pd    0.00326    0.01263    0.00469
 22 Au   -0.00016   -0.01022   -0.02065
 23 Pd    0.00440   -0.01697    0.00952
 24 Pd   -0.01271   -0.00199   -0.00664
 25 Au   -0.00138    0.00090   -0.00950
 26 Au    0.00334    0.00312    0.01317
 27 Pd    0.01173   -0.00104   -0.00316
 28 Au    0.01371   -0.01683   -0.00828
 29 Pd    0.00200   -0.00296    0.00906
 30 Pd    0.02228    0.00532    0.00758
 31 Pd    0.00816   -0.01742    0.00794
 32 Pd   -0.01166   -0.00669    0.01827
 33 Pd    0.00422    0.00779    0.00810
 34 Au    0.00463   -0.00647   -0.00199
 35 Pd   -0.01326   -0.00518    0.01215
 36 Pd    0.00706    0.00337   -0.00650
 37 Au   -0.00400    0.00342    0.00619
 38 Pd   -0.00647   -0.00875   -0.00854
 39 Pd   -0.00830   -0.01600   -0.01775
 40 Pd   -0.01375    0.00394    0.01511
 41 Pd   -0.00706    0.00420    0.00013
 42 Pd    0.00123    0.01152   -0.01392
 43 Pd    0.00372    0.00982   -0.01508
 44 Pd   -0.00617    0.00127   -0.00584
 45 Pd   -0.00576    0.00958   -0.00624
 46 Au    0.00593    0.00587   -0.02218
 47 Pd    0.01556   -0.00349    0.01031

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    29.645    29.645   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    122.491   122.491   1.3% ||
Hamiltonian:                                18.197     0.135   0.0% |
 Atomic:                                     2.851     1.582   0.0% |
  XC Correction:                             1.270     1.270   0.0% |
 Calculate atomic Hamiltonians:             10.244    10.244   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 4.902     4.902   0.1% |
LCAO initialization:                       114.879     0.384   0.0% |
 LCAO eigensolver:                           6.737     0.003   0.0% |
  Calculate projections:                     0.042     0.042   0.0% |
  DenseAtomicCorrection:                     0.053     0.053   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.577     0.577   0.0% |
  Potential matrix:                          5.976     5.976   0.1% |
  Sum over cells:                            0.073     0.073   0.0% |
 LCAO to grid:                             106.287   106.287   1.1% |
 Set positions (LCAO WFS):                   1.471     0.340   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.800     0.800   0.0% |
  ST tci:                                    0.264     0.264   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.964     0.964   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                                9285.047   313.238   3.3% ||
 Davidson:                                7815.533  1439.789  15.0% |-----|
  Apply H:                                 829.080   814.004   8.5% |--|
   HMM T:                                   15.075    15.075   0.2% |
  Subspace diag:                          1353.496     0.037   0.0% |
   calc_h_matrix:                         1007.871   207.478   2.2% ||
    Apply H:                               800.393   785.184   8.2% |--|
     HMM T:                                 15.209    15.209   0.2% |
   diagonalize:                             24.229    24.229   0.3% |
   rotate_psi:                             321.360   321.360   3.3% ||
  calc. matrices:                         2958.236  1329.435  13.8% |-----|
   Apply H:                               1628.801  1599.022  16.6% |------|
    HMM T:                                  29.778    29.778   0.3% |
  diagonalize:                             687.094   687.094   7.1% |--|
  rotate_psi:                              547.839   547.839   5.7% |-|
 Density:                                  739.155     0.008   0.0% |
  Atomic density matrices:                   1.988     1.988   0.0% |
  Mix:                                     287.324   287.324   3.0% ||
  Multipole moments:                         0.118     0.118   0.0% |
  Pseudo density:                          449.718   449.711   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              389.321     2.334   0.0% |
  Atomic:                                   61.287    33.605   0.3% |
   XC Correction:                           27.682    27.682   0.3% |
  Calculate atomic Hamiltonians:           221.478   221.478   2.3% ||
  Communicate:                               0.643     0.643   0.0% |
  Poisson:                                   1.144     1.144   0.0% |
  XC 3D grid:                              102.435   102.435   1.1% |
 Orthonormalize:                            27.800     0.003   0.0% |
  calc_s_matrix:                             4.488     4.488   0.0% |
  inverse-cholesky:                          0.446     0.446   0.0% |
  projections:                              15.797    15.797   0.2% |
  rotate_psi_s:                              7.066     7.066   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      46.347    46.347   0.5% |
-------------------------------------------------------------------
Total:                                              9617.618 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 02:20:49 2023
