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

User:   lacmarco@node028.cluster
Date:   Fri Mar 24 11:06:01 2023
Arch:   x86_64
Pid:    64142
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: -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: 223.42 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    Au                 
                         Pd             Pd        
                   Pd             Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            APd                
          Au             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd    Pd       Au                
          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 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 Au     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 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 Au     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 Pd     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 Au     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 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 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 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     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 11:09:23  -179.933742
iter:   2 11:10:32  -167.246509  -1.28  -1.20
iter:   3 11:11:41  -160.828639  -1.57  -1.27
iter:   4 11:12:45  -195.516365  -0.73  -1.31
iter:   5 11:13:54  -148.145083  -1.04  -1.30
iter:   6 11:15:03  -143.976560  -1.77  -1.73
iter:   7 11:16:13  -142.124541  -2.25  -1.76
iter:   8 11:17:22  -139.137597  -1.98  -1.86
iter:   9 11:18:31  -138.691406  -2.40  -1.99
iter:  10 11:19:41  -138.877123  -2.85  -2.09
iter:  11 11:20:49  -138.458286  -3.20  -2.09
iter:  12 11:21:58  -138.363337  -3.13  -2.19
iter:  13 11:23:04  -138.320566c -2.93  -2.29
iter:  14 11:24:07  -138.190917c -3.53  -2.41
iter:  15 11:26:05  -138.176958c -3.84  -2.57
iter:  16 11:27:33  -138.124628c -3.47  -2.67
iter:  17 11:28:47  -138.118738c -3.88  -2.90
iter:  18 11:30:04  -138.118228c -4.64  -3.03
iter:  19 11:31:27  -138.112466c -4.81  -3.08
iter:  20 11:32:54  -138.112953c -4.79  -3.22
iter:  21 11:34:00  -138.113293c -5.30  -3.29
iter:  22 11:35:10  -138.112816c -5.72  -3.32
iter:  23 11:36:16  -138.114291c -5.50  -3.38
iter:  24 11:37:18  -138.113020c -5.40  -3.39
iter:  25 11:38:25  -138.112615c -5.83  -3.57
iter:  26 11:39:21  -138.112516c -6.25  -3.70
iter:  27 11:40:18  -138.112537c -6.26  -3.80
iter:  28 11:41:07  -138.112377c -6.17  -3.79
iter:  29 11:41:57  -138.112117c -6.06  -3.95
iter:  30 11:42:57  -138.112139c -6.70  -4.00
iter:  31 11:44:01  -138.111985c -6.94  -4.15c
iter:  32 11:45:12  -138.111951c -7.00  -4.26c
iter:  33 11:46:32  -138.111939c -7.38  -4.37c
iter:  34 11:47:44  -138.111917c -7.57c -4.38c

Converged after 34 iterations.

Dipole moment: (-157.464395, -0.011898, 0.075255) |e|*Ang

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

Kinetic:       -235.426557
Potential:      +30.867528
External:        +0.000000
XC:             +71.200055
Entropy (-ST):   -2.665310
Local:           -3.420288
--------------------------
Free energy:   -139.444572
Extrapolated:  -138.111917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44161    1.49897
  0   358     -0.42203    1.42193
  0   359     -0.40399    1.34507
  0   360     -0.37209    1.19771

  1   357     -0.37380    1.20589
  1   358     -0.36195    1.14852
  1   359     -0.35396    1.10923
  1   360     -0.33606    1.02016


Fermi level: -0.33202

No gap

Forces in eV/Ang:
  0 Au   -0.08176   -0.13251   -0.07262
  1 Au    0.08865   -0.08236   -0.21282
  2 Pd   -0.03804   -0.03488   -0.03344
  3 Pd    0.19517   -0.18433    0.19072
  4 Au   -0.08610    0.07116   -0.58565
  5 Pd   -0.29303   -0.02674   -0.13519
  6 Pd    0.08688    0.01699    0.24853
  7 Pd   -0.00429   -0.11629    0.30026
  8 Pd   -0.04452   -0.12830   -0.11421
  9 Pd   -0.00955    0.03331   -0.15235
 10 Pd    0.08859   -0.15377    0.14037
 11 Pd    0.16397   -0.01104   -0.18908
 12 Pd   -0.12937    0.03462   -0.09068
 13 Pd    0.10934   -0.07840   -0.13397
 14 Au   -0.35628   -0.01957   -0.29452
 15 Pd    0.02548    0.35073   -0.10576
 16 Au    0.46364   -0.20584    0.03038
 17 Pd    0.19705    0.07875    0.05654
 18 Pd    0.17958   -0.04407    0.28284
 19 Pd   -0.22820    0.05855    0.27399
 20 Pd   -0.19541   -0.02930    0.03309
 21 Au   -0.15749    0.27350    0.70126
 22 Pd   -0.00717   -0.08263   -0.19829
 23 Pd    0.11718    0.11576   -0.28638
 24 Au    0.11882    0.12283   -0.07196
 25 Pd    0.00217   -0.00717    0.35095
 26 Pd    0.18444   -0.16563    0.15976
 27 Pd    0.03391    0.06321   -0.03436
 28 Pd   -0.03401    0.11964   -0.29963
 29 Pd   -0.07447    0.22243   -0.29431
 30 Pd   -0.14823    0.11130    0.03302
 31 Pd   -0.04769    0.07074   -0.04914
 32 Pd    0.01059    0.12571    0.01709
 33 Au   -0.11073    0.08747    0.12301
 34 Au    0.00365   -0.03776    0.03575
 35 Pd    0.11709   -0.10176    0.31236
 36 Pd    0.05071    0.04807    0.07008
 37 Pd   -0.03234    0.00173   -0.06855
 38 Pd   -0.02107    0.10494    0.13121
 39 Pd   -0.28426   -0.00725    0.04912
 40 Pd   -0.07157   -0.18994    0.05818
 41 Pd    0.11273   -0.21369    0.11481
 42 Pd    0.10540    0.03622    0.16893
 43 Pd    0.12412   -0.19271    0.23897
 44 Pd    0.12975    0.09407   -0.10634
 45 Pd   -0.12920    0.02442   -0.17724
 46 Pd   -0.12853   -0.04356   -0.41570
 47 Au    0.00235    0.02371    0.03890

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.272710   -0.013251    9.992738    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.084937    2.190409    9.978718    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584303    4.027362   10.816043    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812437    1.813772   10.838458    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.272275    3.671525   11.580208    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456397    1.463089   11.625255    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.982353    3.299667   12.483013    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178050    1.087694   12.488186    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686062    2.918697   13.266126    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894372    0.736213   13.262311    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392152    2.549709   14.110970    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604504    0.365337   14.078025    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063135    2.202107   14.907252    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291820   -0.007840   14.902923    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.757292    1.830247   15.706254    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590655    4.065922   15.725130    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.532063    1.445179   16.558131    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300591    3.672283   16.560747    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196437    1.094915   17.402763    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.950846    3.303822   17.401879    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875787    0.729951   18.197175    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.674765    2.958877   18.263992    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587390    0.358178   18.993424    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395010    2.576662   18.984615    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.883140    4.409573    9.992804    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666662    6.595218   10.035095    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196923    8.411577   10.835362    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386684    6.235815   10.815950    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867858    8.073663   11.608810    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068625    5.885297   11.609342    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549215    7.706388   12.461462    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764082    5.503686   12.453246    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281945    7.341387   13.279255    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.474626    5.138918   13.289848    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.974030    6.958600   14.100508    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190188    4.753555   14.128169    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671516    6.600742   14.923328    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868024    4.397463   14.909465    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381186    6.239988   15.748827    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150053    8.427415   15.740619    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.068915    5.844059   16.560911    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882531    8.040330   16.566574    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779391    5.500235   17.391373    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576449    7.675986   17.398376    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498675    5.139579   18.183233    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267966    7.331258   18.176142    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.165626    4.759375   18.971683    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.973900    6.964747   19.017143    ( 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 11:49:49  -142.062599  -1.62
iter:   2 11:51:16  -159.212431  -1.57  -1.96
iter:   3 11:52:38  -139.788709  -2.04  -1.64
iter:   4 11:53:59  -138.616970  -2.64  -2.22
iter:   5 11:55:25  -138.485609  -3.36  -2.52
iter:   6 11:56:47  -138.550656c -3.23  -2.63
iter:   7 11:58:09  -138.426537c -3.75  -2.52
iter:   8 11:59:32  -138.365066c -3.66  -2.71
iter:   9 12:00:53  -138.360178c -4.11  -2.96
iter:  10 12:02:08  -138.357517c -4.70  -3.05
iter:  11 12:03:26  -138.354217c -4.94  -3.12
iter:  12 12:04:43  -138.353281c -4.89  -3.20
iter:  13 12:05:59  -138.353469c -4.77  -3.32
iter:  14 12:07:36  -138.352998c -5.41  -3.41
iter:  15 12:09:28  -138.353233c -5.59  -3.52
iter:  16 12:10:52  -138.352702c -5.57  -3.52
iter:  17 12:12:09  -138.352039c -5.66  -3.65
iter:  18 12:13:35  -138.351771c -5.93  -3.79
iter:  19 12:15:10  -138.351646c -6.36  -3.94
iter:  20 12:16:42  -138.351610c -6.45  -4.00
iter:  21 12:18:15  -138.351465c -6.53  -4.07c
iter:  22 12:19:41  -138.351533c -6.58  -4.09c
iter:  23 12:20:59  -138.351431c -6.95  -4.17c
iter:  24 12:22:28  -138.351449c -7.27  -4.30c
iter:  25 12:23:52  -138.351451c -7.43c -4.34c

Converged after 25 iterations.

Dipole moment: (-153.683559, 0.724899, 0.069927) |e|*Ang

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

Kinetic:       -243.220093
Potential:      +37.437588
External:        +0.000000
XC:             +72.174158
Entropy (-ST):   -2.660831
Local:           -3.412688
--------------------------
Free energy:   -139.681866
Extrapolated:  -138.351451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44595    1.49219
  0   358     -0.42412    1.40515
  0   359     -0.40950    1.34228
  0   360     -0.37396    1.17707

  1   357     -0.38030    1.20760
  1   358     -0.36771    1.14666
  1   359     -0.35777    1.09772
  1   360     -0.33954    1.00689


Fermi level: -0.33816

No gap

Forces in eV/Ang:
  0 Au    0.02268   -0.02493    0.05174
  1 Au    0.15023   -0.13130    0.03567
  2 Pd   -0.02691   -0.00250    0.00910
  3 Pd   -0.00397   -0.02997    0.02637
  4 Au   -0.00531    0.00007   -0.21112
  5 Pd   -0.02551    0.02386   -0.11879
  6 Pd   -0.08262    0.06335   -0.04954
  7 Pd   -0.06692    0.05127   -0.06279
  8 Pd    0.06153   -0.00278   -0.00613
  9 Pd    0.00904   -0.07571   -0.05244
 10 Pd    0.01627    0.05547   -0.06000
 11 Pd    0.01363   -0.01704    0.00220
 12 Pd   -0.09391   -0.00948    0.05940
 13 Pd    0.04187   -0.10031    0.02024
 14 Au    0.09740    0.01802    0.15482
 15 Pd   -0.04990   -0.07741    0.10305
 16 Au   -0.08394    0.02088   -0.00663
 17 Pd    0.01655   -0.03582   -0.07217
 18 Pd    0.13431   -0.02526    0.19128
 19 Pd    0.01876   -0.03734    0.15835
 20 Pd   -0.02418    0.02944   -0.04970
 21 Au   -0.07857    0.02781    0.16356
 22 Pd   -0.02795    0.01741   -0.19581
 23 Pd    0.04901    0.09070   -0.20425
 24 Au    0.03862   -0.02949    0.02722
 25 Pd    0.02443   -0.00771    0.22679
 26 Pd    0.02155   -0.01001    0.04828
 27 Pd   -0.02075    0.04945    0.03809
 28 Pd   -0.02861    0.00729   -0.17739
 29 Pd   -0.03591    0.04186   -0.12499
 30 Pd   -0.06312    0.06346    0.00951
 31 Pd   -0.07998    0.05539    0.02169
 32 Pd    0.01507   -0.05964    0.03024
 33 Au    0.10776   -0.02422   -0.05152
 34 Au   -0.01290    0.06222   -0.00493
 35 Pd   -0.07049   -0.03063   -0.03738
 36 Pd   -0.02066    0.08893    0.05780
 37 Pd    0.04652    0.02597    0.06277
 38 Pd    0.02342    0.05095   -0.01399
 39 Pd   -0.06226   -0.02178   -0.00447
 40 Pd    0.06387    0.00215    0.02377
 41 Pd    0.02027   -0.01567   -0.02871
 42 Pd    0.04017   -0.03756    0.11483
 43 Pd    0.08298   -0.09888    0.16140
 44 Pd    0.04803    0.01101   -0.05388
 45 Pd   -0.01748    0.01107   -0.05254
 46 Pd   -0.09385    0.03300   -0.19404
 47 Au   -0.07664   -0.00373    0.01053

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.273602   -0.019304    9.997370    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.105218    2.172571    9.978199    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580164    4.026262   10.816386    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816406    1.805925   10.846013    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269666    3.673157   11.541191    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446613    1.465379   11.607734    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974294    3.307753   12.482660    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169819    1.091273   12.487403    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692525    2.915432   13.262775    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895253    0.727770   13.252463    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396150    2.552944   14.106879    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609900    0.363013   14.073980    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048770    2.201744   14.912403    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299403   -0.021821   14.902327    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.761004    1.831991   15.718353    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585170    4.064513   15.735243    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.532436    1.443022   16.558019    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307098    3.669726   16.553265    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216856    1.090840   17.432462    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.947921    3.300619   17.427374    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.868392    0.732861   18.191890    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.661624    2.968495   18.299866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583830    0.358409   18.965103    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.403640    2.590326   18.953259    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.890544    4.408791    9.994472    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669680    6.594117   10.070664    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.203749    8.406583   10.844873    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384936    6.243267   10.819796    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863604    8.077278   11.580416    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062562    5.895458   11.587439    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538163    7.716639   12.463370    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753273    5.512031   12.454762    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284018    7.337005   13.283321    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485198    5.137970   13.286392    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.972545    6.965300   14.100724    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184292    4.747511   14.130750    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670161    6.612647   14.931952    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872941    4.400659   14.915531    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383551    6.248574   15.750119    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.136003    8.424602   15.741196    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.075045    5.839989   16.565127    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887566    8.033552   16.565703    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786678    5.496495   17.409182    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.589365    7.659573   17.423444    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.507472    5.143063   18.174259    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262894    7.333161   18.165714    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.151288    4.762392   18.938618    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.964640    6.964834   19.019309    ( 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 12:25:44  -139.987666  -2.05
iter:   2 12:27:17  -147.238341  -1.94  -2.17
iter:   3 12:28:39  -139.264835  -2.34  -1.84
iter:   4 12:29:50  -138.503964  -3.11  -2.34
iter:   5 12:31:11  -138.453476  -3.60  -2.81
iter:   6 12:32:39  -138.439670c -4.11  -2.88
iter:   7 12:34:03  -138.427849c -4.50  -3.03
iter:   8 12:35:29  -138.423398c -4.50  -3.12
iter:   9 12:36:44  -138.422514c -4.71  -3.31
iter:  10 12:38:06  -138.422660c -5.28  -3.45
iter:  11 12:39:32  -138.424140c -5.39  -3.49
iter:  12 12:40:45  -138.422112c -5.15  -3.45
iter:  13 12:41:58  -138.422221c -5.63  -3.66
iter:  14 12:43:14  -138.421881c -5.93  -3.76
iter:  15 12:44:37  -138.421555c -6.09  -3.84
iter:  16 12:45:58  -138.421548c -6.06  -4.03c
iter:  17 12:47:17  -138.421563c -6.37  -4.07c
iter:  18 12:48:36  -138.421391c -6.80  -4.16c
iter:  19 12:50:06  -138.421423c -6.92  -4.31c
iter:  20 12:51:50  -138.421387c -7.22  -4.38c
iter:  21 12:53:09  -138.421379c -7.02  -4.41c
iter:  22 12:54:19  -138.421387c -7.46c -4.60c

Converged after 22 iterations.

Dipole moment: (-152.581692, 1.560640, 0.065498) |e|*Ang

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

Kinetic:       -242.867334
Potential:      +36.995128
External:        +0.000000
XC:             +72.204125
Entropy (-ST):   -2.650491
Local:           -3.428060
--------------------------
Free energy:   -139.746632
Extrapolated:  -138.421387

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45011    1.48396
  0   358     -0.42760    1.39322
  0   359     -0.41466    1.33717
  0   360     -0.37906    1.17119

  1   357     -0.38629    1.20605
  1   358     -0.37265    1.13993
  1   359     -0.36046    1.07971
  1   360     -0.34483    1.00173


Fermi level: -0.34448

No gap

Forces in eV/Ang:
  0 Au    0.04139    0.02362    0.02839
  1 Au    0.11170   -0.09382    0.03774
  2 Pd   -0.01450    0.00827    0.01483
  3 Pd   -0.04364    0.04812   -0.03939
  4 Au    0.03004   -0.01957   -0.11613
  5 Pd    0.06068    0.02827   -0.07158
  6 Pd   -0.06756    0.03211   -0.02996
  7 Pd   -0.03874    0.05659   -0.07274
  8 Pd    0.00936    0.03617    0.06380
  9 Pd   -0.00435    0.02920    0.08129
 10 Pd   -0.03928    0.02514   -0.08464
 11 Pd   -0.03997    0.04129    0.02292
 12 Pd    0.05916   -0.03685    0.05903
 13 Pd   -0.04645    0.02423    0.07742
 14 Au    0.04227   -0.00096    0.06666
 15 Pd   -0.01100   -0.07899    0.04878
 16 Au   -0.01634   -0.00962   -0.08022
 17 Pd   -0.03932   -0.05349   -0.14550
 18 Pd   -0.03621    0.00100    0.07567
 19 Pd    0.07307   -0.03035    0.06288
 20 Pd    0.06829   -0.00455   -0.00035
 21 Au   -0.01683   -0.01198    0.07746
 22 Pd   -0.03954    0.02748   -0.08543
 23 Pd   -0.00755    0.03737   -0.07877
 24 Au   -0.00173   -0.05603    0.02425
 25 Pd    0.02163   -0.01725    0.05464
 26 Pd   -0.05731    0.01578   -0.02728
 27 Pd   -0.01334    0.01867    0.02683
 28 Pd   -0.01230   -0.02384   -0.05959
 29 Pd   -0.00459   -0.04596   -0.02867
 30 Pd    0.00833    0.01354    0.06073
 31 Pd   -0.03454   -0.00161    0.11216
 32 Pd   -0.00526   -0.05019   -0.01546
 33 Au   -0.01260   -0.01223   -0.01278
 34 Au   -0.02446    0.00384   -0.03441
 35 Pd   -0.00453    0.02439   -0.11435
 36 Pd    0.01623   -0.02443    0.02845
 37 Pd    0.01131   -0.00019    0.05639
 38 Pd    0.00642   -0.07627   -0.06858
 39 Pd    0.09646    0.03292   -0.02840
 40 Pd    0.09096    0.04373   -0.06336
 41 Pd   -0.02348    0.01036   -0.03593
 42 Pd   -0.00614   -0.01419    0.08263
 43 Pd   -0.00798    0.03681    0.07096
 44 Pd   -0.03111   -0.04337   -0.00821
 45 Pd    0.05609    0.01189    0.04873
 46 Pd   -0.03539    0.05807   -0.00650
 47 Au   -0.06122    0.01476    0.00101

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.278366   -0.019591   10.001726    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.127076    2.153873    9.980619    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576563    4.026608   10.818054    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814119    1.807688   10.845360    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.271804    3.671906   11.507443    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448213    1.469479   11.591446    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963928    3.314657   12.481362    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162149    1.098481   12.480980    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695296    2.917700   13.268754    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894863    0.729255   13.258245    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393278    2.555556   14.096132    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608199    0.367517   14.073622    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050503    2.197225   14.920702    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296959   -0.023943   14.910728    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.763790    1.832204   15.727622    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582289    4.057630   15.743616    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.535470    1.438857   16.547906    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306191    3.662834   16.532641    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.220558    1.089205   17.454729    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.953998    3.296306   17.446557    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872793    0.732871   18.190535    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.653581    2.972949   18.328859    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577498    0.361150   18.942924    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.406658    2.600746   18.930028    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.893949    4.402609    9.997362    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673463    6.591454   10.092796    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.200473    8.405254   10.846073    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383022    6.248728   10.824118    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860296    8.076627   11.560465    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059243    5.895121   11.573606    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534144    7.722841   12.472211    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744861    5.515225   12.469258    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284105    7.330476   13.282784    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485698    5.137033   13.284979    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.968943    6.967505   14.096717    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183114    4.747663   14.120123    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672390    6.613759   14.939127    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875609    4.401662   14.924017    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384903    6.242530   15.743055    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.140993    8.427906   15.738227    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088003    5.842314   16.558870    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887335    8.030435   16.562014    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789327    5.493868   17.427360    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.593756    7.657072   17.443160    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.507623    5.139558   18.169206    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267165    7.335569   18.166818    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.140774    4.770405   18.922818    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.953799    6.967034   19.020546    ( 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 12:56:02  -138.708033  -2.39
iter:   2 12:57:18  -139.423272  -2.79  -2.54
iter:   3 12:58:24  -138.829386  -3.08  -2.29
iter:   4 12:59:46  -138.467494  -3.79  -2.48
iter:   5 13:01:05  -138.465457  -4.29  -3.16
iter:   6 13:02:27  -138.461286c -4.63  -3.19
iter:   7 13:03:52  -138.460256c -4.76  -3.33
iter:   8 13:04:59  -138.459829c -5.12  -3.45
iter:   9 13:06:13  -138.459821c -5.26  -3.57
iter:  10 13:07:27  -138.460677c -5.48  -3.66
iter:  11 13:08:45  -138.459308c -5.81  -3.63
iter:  12 13:10:24  -138.459149c -5.99  -3.86
iter:  13 13:11:39  -138.459165c -6.20  -3.93
iter:  14 13:12:42  -138.459026c -6.27  -4.05c
iter:  15 13:13:43  -138.459000c -6.49  -4.21c
iter:  16 13:14:51  -138.459049c -6.71  -4.28c
iter:  17 13:16:21  -138.458952c -6.99  -4.29c
iter:  18 13:17:48  -138.458944c -7.23  -4.43c
iter:  19 13:19:08  -138.458975c -7.27  -4.51c
iter:  20 13:20:34  -138.458965c -7.45c -4.61c

Converged after 20 iterations.

Dipole moment: (-152.502153, 1.662433, 0.060675) |e|*Ang

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

Kinetic:       -243.092184
Potential:      +37.097646
External:        +0.000000
XC:             +72.258792
Entropy (-ST):   -2.640514
Local:           -3.402962
--------------------------
Free energy:   -139.779222
Extrapolated:  -138.458965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45419    1.47640
  0   358     -0.43136    1.38352
  0   359     -0.41968    1.33262
  0   360     -0.38636    1.17729

  1   357     -0.39057    1.19759
  1   358     -0.37704    1.13182
  1   359     -0.36189    1.05674
  1   360     -0.35155    1.00510


Fermi level: -0.35053

No gap

Forces in eV/Ang:
  0 Au    0.01245    0.01448    0.00358
  1 Au    0.04738   -0.03291   -0.00836
  2 Pd   -0.00417    0.01154    0.02900
  3 Pd    0.00665    0.03081    0.00987
  4 Au    0.01205   -0.00326   -0.05860
  5 Pd    0.02139    0.00936   -0.02484
  6 Pd   -0.01529   -0.00599    0.00971
  7 Pd    0.00327    0.01952    0.01038
  8 Pd   -0.04096    0.02559    0.02822
  9 Pd   -0.01737    0.05002    0.02683
 10 Pd   -0.00474    0.00755   -0.09487
 11 Pd   -0.05101    0.01422   -0.02434
 12 Pd    0.04451   -0.01476    0.01782
 13 Pd    0.00731    0.03245    0.04463
 14 Au    0.04445    0.02468    0.05329
 15 Pd   -0.01088   -0.05098    0.02938
 16 Au   -0.02423    0.00346   -0.04997
 17 Pd    0.02511   -0.00382   -0.09436
 18 Pd   -0.03895    0.00177    0.00759
 19 Pd    0.01365    0.00233    0.01866
 20 Pd    0.04600   -0.00761    0.02646
 21 Au    0.02414   -0.02397    0.02417
 22 Pd   -0.02268    0.02780   -0.00193
 23 Pd   -0.03562    0.00428   -0.01337
 24 Au   -0.00528   -0.02039    0.03089
 25 Pd    0.01276   -0.02314   -0.00682
 26 Pd   -0.02615   -0.00928   -0.00141
 27 Pd   -0.00947   -0.01206    0.01353
 28 Pd   -0.01542    0.00393    0.02320
 29 Pd    0.01483   -0.04246   -0.00576
 30 Pd    0.01675    0.01065    0.06215
 31 Pd   -0.00731   -0.03020    0.07026
 32 Pd   -0.02301    0.02864   -0.01366
 33 Au   -0.03612   -0.02848   -0.02454
 34 Au    0.00835    0.00452   -0.05408
 35 Pd    0.02166   -0.00167   -0.10202
 36 Pd    0.00117   -0.03836    0.05001
 37 Pd   -0.01460   -0.01585    0.04428
 38 Pd    0.02248   -0.03691   -0.00520
 39 Pd    0.04224   -0.00149    0.00162
 40 Pd    0.02042    0.00174   -0.05329
 41 Pd   -0.00224   -0.01008   -0.03591
 42 Pd   -0.01468    0.01513    0.05093
 43 Pd   -0.01536    0.03418    0.00838
 44 Pd   -0.04210   -0.01592   -0.00787
 45 Pd    0.03164    0.00147    0.00546
 46 Pd    0.00020    0.03091    0.00443
 47 Au   -0.01680    0.01290    0.00119

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.281660   -0.018916   10.004189    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.145005    2.139613    9.979276    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573958    4.028200   10.823017    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815770    1.811053   10.848620    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.273603    3.671528   11.479197    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449371    1.472509   11.579066    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957237    3.317322   12.483235    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158841    1.103977   12.481460    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690767    2.921386   13.274035    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892167    0.736138   13.262008    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392629    2.557579   14.077842    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601234    0.370690   14.068411    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055049    2.193583   14.926629    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298996   -0.022231   14.919714    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.770992    1.836330   15.739859    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578850    4.048514   15.752159    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.534274    1.437036   16.537090    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311575    3.659921   16.510494    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219772    1.088123   17.468879    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.956742    3.294972   17.460713    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879375    0.732095   18.193420    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.652039    2.973184   18.350134    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571375    0.366078   18.930198    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.403946    2.607385   18.914386    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.895858    4.397798   10.003097    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677145    6.586823   10.105904    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.197185    8.401990   10.848393    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380772    6.250049   10.828106    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856031    8.078054   11.551977    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059219    5.890919   11.563665    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.533098    7.728554   12.485038    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.739096    5.513205   12.484762    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280955    7.332552   13.281253    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.481695    5.132457   13.280554    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.968873    6.969914   14.087241    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185488    4.746074   14.102481    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673203    6.610359   14.950828    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874911    4.400070   14.934336    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389144    6.236747   15.740709    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.145738    8.428198   15.737817    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096016    5.841976   16.549576    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888155    8.026024   16.555532    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789478    5.494875   17.444538    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.595372    7.658135   17.455698    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.503084    5.136909   18.164518    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272099    7.336956   18.165629    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.134641    4.778065   18.911525    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.946239    6.969814   19.021619    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:22:43  -138.596591  -2.52
iter:   2 13:24:31  -138.783571  -3.16  -2.71
iter:   3 13:25:57  -138.703538c -3.40  -2.52
iter:   4 13:27:19  -138.482227c -4.03  -2.56
iter:   5 13:28:46  -138.480034c -4.59  -3.25
iter:   6 13:30:14  -138.478373c -4.65  -3.32
iter:   7 13:31:48  -138.478033c -4.94  -3.48
iter:   8 13:33:04  -138.477835c -5.32  -3.61
iter:   9 13:34:29  -138.477583c -5.43  -3.74
iter:  10 13:36:04  -138.477777c -5.68  -3.86
iter:  11 13:37:21  -138.477559c -5.97  -3.74
iter:  12 13:38:56  -138.477232c -6.22  -3.91
iter:  13 13:40:19  -138.477154c -6.31  -4.09c
iter:  14 13:41:48  -138.477094c -6.48  -4.27c
iter:  15 13:43:04  -138.477094c -6.83  -4.38c
iter:  16 13:44:28  -138.477101c -7.01  -4.43c
iter:  17 13:45:58  -138.477268c -7.02  -4.45c
iter:  18 13:47:14  -138.477110c -7.32  -4.26c
iter:  19 13:48:31  -138.477145c -7.57c -4.56c

Converged after 19 iterations.

Dipole moment: (-152.508902, 1.674963, 0.057800) |e|*Ang

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

Kinetic:       -243.381465
Potential:      +37.312544
External:        +0.000000
XC:             +72.303968
Entropy (-ST):   -2.632750
Local:           -3.395818
--------------------------
Free energy:   -139.793520
Extrapolated:  -138.477145

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45817    1.47129
  0   358     -0.43495    1.37621
  0   359     -0.42465    1.33118
  0   360     -0.39289    1.18323

  1   357     -0.39435    1.19032
  1   358     -0.38104    1.12542
  1   359     -0.36503    1.04599
  1   360     -0.35714    1.00659


Fermi level: -0.35582

No gap

Forces in eV/Ang:
  0 Au   -0.00965   -0.00342    0.00435
  1 Au   -0.00668    0.00846   -0.02218
  2 Pd    0.00079   -0.00136    0.01048
  3 Pd    0.02415    0.00545    0.02042
  4 Au    0.01481   -0.01377   -0.02633
  5 Pd    0.00018   -0.00690    0.00958
  6 Pd    0.01069   -0.03138    0.00692
  7 Pd    0.02462    0.00260    0.01537
  8 Pd   -0.04203   -0.00071    0.01522
  9 Pd   -0.01797    0.03298    0.01740
 10 Pd    0.00209   -0.01103   -0.04077
 11 Pd   -0.01828    0.00682   -0.02411
 12 Pd    0.03541   -0.00036   -0.00528
 13 Pd    0.00933    0.02055    0.01671
 14 Au   -0.00886   -0.00368    0.01868
 15 Pd    0.01932    0.00502   -0.01206
 16 Au    0.01503    0.01196   -0.02646
 17 Pd    0.01870    0.00796   -0.01120
 18 Pd   -0.02149    0.00864   -0.03741
 19 Pd   -0.01174    0.00841   -0.00961
 20 Pd   -0.00562   -0.00179    0.02076
 21 Au    0.01179    0.00068   -0.00780
 22 Pd    0.00598    0.00562    0.03810
 23 Pd   -0.02350   -0.00580    0.00375
 24 Au   -0.00160    0.00415    0.02244
 25 Pd   -0.00194   -0.00428   -0.01066
 26 Pd    0.00278   -0.01686    0.00723
 27 Pd   -0.00336   -0.01014   -0.00235
 28 Pd    0.00680    0.00091    0.04830
 29 Pd    0.01107   -0.01209    0.00891
 30 Pd    0.00251   -0.01041    0.01827
 31 Pd    0.01812   -0.01607    0.00268
 32 Pd   -0.01311    0.02450    0.00900
 33 Au   -0.01268    0.00167    0.02648
 34 Au   -0.01004    0.00124   -0.03186
 35 Pd    0.00838    0.00996   -0.06216
 36 Pd    0.01367   -0.03082    0.02649
 37 Pd   -0.02894   -0.01239    0.02402
 38 Pd    0.00828   -0.01332   -0.00944
 39 Pd    0.02736   -0.00123    0.00663
 40 Pd   -0.01720   -0.01005   -0.03105
 41 Pd   -0.00324   -0.00588   -0.01152
 42 Pd   -0.02263    0.00892    0.02130
 43 Pd   -0.00901    0.03057   -0.02828
 44 Pd   -0.01016    0.00927   -0.00743
 45 Pd   -0.00274   -0.00478   -0.01453
 46 Pd    0.00414    0.00001   -0.00391
 47 Au    0.01468    0.00585   -0.00669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.281300   -0.019133   10.005444    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.147606    2.137846    9.977009    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573564    4.028291   10.825009    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818440    1.812354   10.851213    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.275765    3.669703   11.471509    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449945    1.472340   11.577872    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956890    3.314383   12.483710    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160842    1.105571   12.482448    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685611    2.922023   13.276860    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889740    0.740648   13.264804    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392608    2.557028   14.069964    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597954    0.372021   14.065192    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059749    2.192838   14.927375    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300229   -0.019877   14.923376    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.771775    1.836498   15.744854    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580402    4.046959   15.752591    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.535066    1.438436   16.532181    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314177    3.660011   16.505342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217442    1.088933   17.467246    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.956320    3.295432   17.462155    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879900    0.731926   18.195969    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.652918    2.973149   18.352428    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571007    0.367631   18.931954    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.400934    2.608034   18.911787    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.895982    4.397185   10.006757    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677587    6.585632   10.107310    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196781    8.399758   10.849498    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379908    6.249286   10.828656    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856141    8.078160   11.555752    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060392    5.888766   11.563001    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.533129    7.728303   12.489096    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740021    5.511252   12.487683    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279054    7.335079   13.282179    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.480230    5.131848   13.282737    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.967495    6.970696   14.082089    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186328    4.747113   14.091981    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674862    6.606555   14.955753    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871704    4.398529   14.939070    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390803    6.234239   15.738798    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.149964    8.428156   15.738349    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095774    5.841122   16.544515    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887764    8.024931   16.552971    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786898    5.495780   17.449981    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594756    7.661749   17.454817    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.501292    5.137441   18.162854    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272681    7.336653   18.163900    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.133865    4.779485   18.909063    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.946381    6.970885   19.020984    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:50:21  -138.507366  -3.37
iter:   2 13:51:37  -138.539088  -3.86  -3.04
iter:   3 13:52:52  -138.552493c -4.10  -2.89
iter:   4 13:54:08  -138.482637c -4.65  -2.81
iter:   5 13:55:23  -138.482178c -5.45  -3.57
iter:   6 13:56:39  -138.481861c -5.62  -3.67
iter:   7 13:57:56  -138.481913c -5.69  -3.81
iter:   8 13:59:11  -138.481969c -6.02  -3.98
iter:   9 14:00:26  -138.482086c -6.27  -4.08c
iter:  10 14:01:42  -138.481940c -6.48  -3.87
iter:  11 14:02:52  -138.481775c -6.55  -4.18c
iter:  12 14:04:00  -138.481683c -6.86  -4.36c
iter:  13 14:05:08  -138.481688c -7.23  -4.49c
iter:  14 14:06:17  -138.481673c -7.38  -4.58c
iter:  15 14:07:25  -138.481650c -7.32  -4.69c
iter:  16 14:08:34  -138.481697c -7.53c -4.49c

Converged after 16 iterations.

Dipole moment: (-152.466581, 1.669248, 0.056080) |e|*Ang

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

Kinetic:       -243.275574
Potential:      +37.223962
External:        +0.000000
XC:             +72.288474
Entropy (-ST):   -2.631654
Local:           -3.402732
--------------------------
Free energy:   -139.797525
Extrapolated:  -138.481697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45927    1.47217
  0   358     -0.43547    1.37469
  0   359     -0.42572    1.33206
  0   360     -0.39427    1.18572

  1   357     -0.39498    1.18911
  1   358     -0.38190    1.12537
  1   359     -0.36600    1.04648
  1   360     -0.35805    1.00678


Fermi level: -0.35669

No gap

Forces in eV/Ang:
  0 Au   -0.00816   -0.00474    0.01244
  1 Au   -0.00361    0.00205   -0.01944
  2 Pd    0.01128   -0.00150    0.01334
  3 Pd    0.00781   -0.00931    0.01260
  4 Au    0.00020   -0.00483   -0.01214
  5 Pd    0.00323   -0.00529    0.01215
  6 Pd    0.00572   -0.01559   -0.00096
  7 Pd    0.01062   -0.00645    0.00471
  8 Pd   -0.01827    0.00047    0.02284
  9 Pd   -0.00805    0.00703    0.01152
 10 Pd    0.01204   -0.00228   -0.02187
 11 Pd   -0.00268   -0.00369   -0.00250
 12 Pd    0.00224    0.00967   -0.00154
 13 Pd    0.01080    0.00222   -0.00371
 14 Au   -0.00062   -0.00244    0.01461
 15 Pd    0.00508    0.00199    0.00042
 16 Au   -0.00024    0.01012   -0.00074
 17 Pd    0.01231    0.00654   -0.01226
 18 Pd   -0.00270    0.00789   -0.02638
 19 Pd   -0.00943    0.00362    0.00292
 20 Pd   -0.01324    0.00347    0.02050
 21 Au    0.00214    0.00588   -0.01125
 22 Pd    0.00879    0.00891    0.01238
 23 Pd   -0.01329    0.00113   -0.00492
 24 Au   -0.00181    0.00641    0.00800
 25 Pd   -0.00635    0.00033    0.00090
 26 Pd    0.00865   -0.00519    0.01130
 27 Pd   -0.00073   -0.01165    0.00906
 28 Pd    0.00635    0.00020    0.03242
 29 Pd    0.00083   -0.00409    0.00097
 30 Pd    0.00190   -0.00634    0.01738
 31 Pd    0.01132   -0.00592    0.01129
 32 Pd   -0.01404    0.01694    0.00817
 33 Au    0.00571   -0.00253    0.00353
 34 Au    0.00771   -0.00381   -0.00135
 35 Pd   -0.00387   -0.00663   -0.03205
 36 Pd   -0.00877   -0.00648    0.01661
 37 Pd   -0.01161    0.00181    0.01268
 38 Pd    0.01071    0.00360   -0.00039
 39 Pd    0.00902   -0.00547    0.00864
 40 Pd   -0.01734   -0.00300   -0.01811
 41 Pd    0.00483    0.00013   -0.00396
 42 Pd   -0.00895   -0.00062    0.01573
 43 Pd   -0.00543    0.01525   -0.02210
 44 Pd   -0.00405    0.01094   -0.00898
 45 Pd   -0.00650   -0.00243   -0.01598
 46 Pd   -0.00083   -0.00247   -0.00814
 47 Au    0.00823   -0.00032   -0.00644

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.106    32.106   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    145.726   145.726   1.3% ||
Hamiltonian:                                20.837     0.109   0.0% |
 Atomic:                                     1.776     0.156   0.0% |
  XC Correction:                             1.620     1.620   0.0% |
 Calculate atomic Hamiltonians:             13.021    13.021   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.067     0.067   0.0% |
 XC 3D grid:                                 5.860     5.860   0.1% |
LCAO initialization:                       119.969     0.328   0.0% |
 LCAO eigensolver:                           6.575     0.003   0.0% |
  Calculate projections:                     0.071     0.071   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.091     0.091   0.0% |
  Orbital Layouts:                           0.559     0.559   0.0% |
  Potential matrix:                          5.775     5.775   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                             111.705   111.705   1.0% |
 Set positions (LCAO WFS):                   1.361     0.315   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.738     0.738   0.0% |
  ST tci:                                    0.243     0.243   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.501     0.501   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                               10605.381   118.031   1.1% |
 Davidson:                                9144.830  1667.141  15.2% |-----|
  Apply H:                                 959.609   944.334   8.6% |--|
   HMM T:                                   15.275    15.275   0.1% |
  Subspace diag:                          1611.696     0.039   0.0% |
   calc_h_matrix:                         1211.320   265.195   2.4% ||
    Apply H:                               946.125   930.556   8.5% |--|
     HMM T:                                 15.569    15.569   0.1% |
   diagonalize:                             42.821    42.821   0.4% |
   rotate_psi:                             357.515   357.515   3.3% ||
  calc. matrices:                         3403.932  1587.067  14.5% |-----|
   Apply H:                               1816.865  1787.208  16.3% |------|
    HMM T:                                  29.657    29.657   0.3% |
  diagonalize:                             830.603   830.603   7.6% |--|
  rotate_psi:                              671.850   671.850   6.1% |-|
 Density:                                  825.988     0.008   0.0% |
  Atomic density matrices:                   1.715     1.715   0.0% |
  Mix:                                     329.533   329.533   3.0% ||
  Multipole moments:                         0.138     0.138   0.0% |
  Pseudo density:                          494.593   494.587   4.5% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              478.449     2.309   0.0% |
  Atomic:                                   47.846     8.567   0.1% |
   XC Correction:                           39.279    39.279   0.4% |
  Calculate atomic Hamiltonians:           295.041   295.041   2.7% ||
  Communicate:                               0.306     0.306   0.0% |
  Poisson:                                   1.330     1.330   0.0% |
  XC 3D grid:                              131.617   131.617   1.2% |
 Orthonormalize:                            38.084     0.003   0.0% |
  calc_s_matrix:                             8.480     8.480   0.1% |
  inverse-cholesky:                          0.776     0.776   0.0% |
  projections:                              18.978    18.978   0.2% |
  rotate_psi_s:                              9.847     9.847   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      47.259    47.259   0.4% |
-------------------------------------------------------------------
Total:                                             10971.815 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 14:08:53 2023
