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

User:   lacmarco@node047.cluster
Date:   Wed Mar 22 21:31:31 2023
Arch:   x86_64
Pid:    76302
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: 222.85 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             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                APd            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Au     Pd      Au     Pd             
              Au      Pd     Au                   
        Pd             Au             Pd          
                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 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 Au     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 Au     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 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 Au     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 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 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 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 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 21:34:33  -177.307792
iter:   2 21:35:29  -165.612371  -1.32  -1.21
iter:   3 21:36:25  -164.161417  -1.48  -1.27
iter:   4 21:37:25  -197.542268  -0.79  -1.29
iter:   5 21:38:43  -158.050129  -0.72  -1.27
iter:   6 21:40:01  -143.636338  -1.72  -1.73
iter:   7 21:41:20  -139.271127  -1.92  -1.81
iter:   8 21:42:39  -138.469680  -2.28  -1.85
iter:   9 21:43:59  -138.717979  -2.21  -1.93
iter:  10 21:45:18  -138.038012  -2.61  -1.98
iter:  11 21:46:36  -137.548819  -2.78  -2.05
iter:  12 21:47:55  -137.305195  -3.22  -2.20
iter:  13 21:49:14  -137.161126  -3.11  -2.28
iter:  14 21:50:33  -137.123053c -3.42  -2.45
iter:  15 21:51:51  -137.199132c -3.65  -2.53
iter:  16 21:53:11  -137.083948c -3.89  -2.54
iter:  17 21:54:29  -137.047607c -3.76  -2.69
iter:  18 21:55:48  -137.044097c -3.73  -2.87
iter:  19 21:57:08  -137.031064c -4.61  -3.01
iter:  20 21:58:27  -137.029151c -5.10  -3.12
iter:  21 21:59:46  -137.036172c -4.70  -3.21
iter:  22 22:01:05  -137.029447c -5.10  -3.10
iter:  23 22:02:23  -137.028601c -5.18  -3.31
iter:  24 22:03:43  -137.028303c -5.73  -3.44
iter:  25 22:05:01  -137.028142c -5.63  -3.53
iter:  26 22:06:21  -137.027812c -5.69  -3.57
iter:  27 22:07:40  -137.027837c -6.41  -3.74
iter:  28 22:08:58  -137.027902c -6.11  -3.77
iter:  29 22:10:16  -137.027756c -6.42  -3.76
iter:  30 22:11:34  -137.027791c -6.19  -3.94
iter:  31 22:12:53  -137.027568c -6.67  -4.01c
iter:  32 22:14:09  -137.027600c -7.15  -4.23c
iter:  33 22:15:26  -137.027552c -7.05  -4.25c
iter:  34 22:16:42  -137.027563c -7.52c -4.40c

Converged after 34 iterations.

Dipole moment: (-158.555466, -1.317748, -0.064708) |e|*Ang

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

Kinetic:       -229.139297
Potential:      +28.402642
External:        +0.000000
XC:             +68.464173
Entropy (-ST):   -2.634498
Local:           -3.437832
--------------------------
Free energy:   -138.344813
Extrapolated:  -137.027563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37293    1.49289
  0   358     -0.35577    1.42524
  0   359     -0.33958    1.35673
  0   360     -0.30649    1.20473

  1   357     -0.31113    1.22684
  1   358     -0.29070    1.12802
  1   359     -0.28032    1.07666
  1   360     -0.26421    0.99626


Fermi level: -0.26496

No gap

Forces in eV/Ang:
  0 Pd    0.07698   -0.09915    0.48123
  1 Pd    0.09686   -0.24839    0.21489
  2 Pd   -0.07720    0.11024   -0.06028
  3 Pd    0.01265   -0.14159   -0.11300
  4 Au   -0.38526   -0.10948   -0.70473
  5 Pd    0.01864   -0.12056   -0.47665
  6 Au    0.02130   -0.19691   -0.04834
  7 Pd   -0.08954   -0.24639   -0.02759
  8 Au    0.08386    0.04637   -0.21562
  9 Pd   -0.23409   -0.11913   -0.03441
 10 Pd    0.23328   -0.13895    0.02506
 11 Au    0.24405   -0.04773    0.09501
 12 Pd    0.03401   -0.15486   -0.01069
 13 Pd    0.15389   -0.02148   -0.05797
 14 Pd   -0.23690    0.00938    0.10601
 15 Au   -0.18326    0.18167    0.15808
 16 Pd    0.06573   -0.28931    0.29734
 17 Au    0.17471   -0.20432   -0.04005
 18 Pd   -0.06984   -0.19731    0.22181
 19 Pd    0.21556    0.00545    0.20374
 20 Au   -0.08660    0.05486    0.35121
 21 Pd    0.05100   -0.00206    0.03120
 22 Pd    0.07424    0.05101   -0.43854
 23 Pd   -0.13753   -0.11044   -0.23131
 24 Pd    0.23096   -0.03241    0.17753
 25 Pd    0.09906   -0.04057    0.48733
 26 Pd   -0.08124    0.13408    0.04505
 27 Pd   -0.20624    0.18770    0.01216
 28 Pd    0.05884    0.13384   -0.52696
 29 Au   -0.04476    0.34269   -0.89916
 30 Pd    0.06277   -0.03563   -0.18027
 31 Pd    0.26445    0.22275   -0.22103
 32 Pd   -0.24070    0.09215    0.09737
 33 Pd    0.05830    0.26120   -0.03124
 34 Au   -0.06778   -0.06156    0.28854
 35 Pd   -0.15657    0.04186    0.35056
 36 Pd    0.15093   -0.00912   -0.00874
 37 Pd   -0.12336    0.02707    0.20035
 38 Pd   -0.01747    0.34340   -0.09692
 39 Pd   -0.24189    0.03952   -0.08310
 40 Pd    0.19511    0.08520    0.04780
 41 Pd    0.18436   -0.13219    0.26931
 42 Pd   -0.02769    0.06547    0.32063
 43 Pd    0.05958   -0.00926    0.25615
 44 Pd   -0.18423    0.17170    0.06225
 45 Pd   -0.11276    0.06484   -0.10884
 46 Au    0.07422    0.11165    0.23307
 47 Pd    0.00848   -0.01438   -0.36736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288583   -0.009915   10.048123    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085759    2.173806   10.021489    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580387    4.041873   10.813358    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794186    1.818046   10.808087    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.242360    3.653461   11.568300    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487564    1.453707   11.591108    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.975795    3.278276   12.453326    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169525    1.074684   12.455401    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.698899    2.936164   13.255984    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871918    0.720969   13.274105    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406621    2.551191   14.099439    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.612512    0.361668   14.106434    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079473    2.183159   14.915251    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296274   -0.002148   14.910522    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769230    1.833142   15.746308    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.569781    4.049016   15.751515    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492273    1.436832   16.584827    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.298357    3.643976   16.551088    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171495    1.079591   17.396661    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995221    3.298513   17.394854    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.886667    0.738367   18.228988    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695613    2.931321   18.196986    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595530    0.371542   18.969399    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369540    2.554042   18.990122    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894354    4.394049   10.017753    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676350    6.591878   10.048733    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170355    8.441547   10.823892    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.362669    6.248265   10.820603    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877143    8.075082   11.586077    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.071596    5.897322   11.548858    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.570315    7.691695   12.440133    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795297    5.518887   12.436057    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.256816    7.338032   13.287284    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491530    5.156291   13.274423    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.966887    6.956220   14.125787    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.162822    4.767917   14.131989    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681538    6.595023   14.915446    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858922    4.399997   14.936354    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381546    6.263834   15.726014    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.154290    8.432091   15.727397    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095583    5.871574   16.559873    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889694    8.048479   16.582024    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766083    5.503160   17.406543    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.569996    7.694332   17.400095    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467277    5.147341   18.200092    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269610    7.335301   18.182982    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.185901    4.774896   19.036559    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974513    6.960938   18.976517    ( 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 22:18:23  -144.842136  -1.37
iter:   2 22:19:34  -153.924243  -1.46  -1.84
iter:   3 22:20:45  -144.590715  -1.72  -1.70
iter:   4 22:21:57  -138.539023  -2.54  -1.86
iter:   5 22:23:08  -137.707635  -2.73  -2.29
iter:   6 22:24:21  -137.637750  -3.27  -2.43
iter:   7 22:25:32  -137.525747c -3.55  -2.45
iter:   8 22:26:43  -137.453528c -3.40  -2.59
iter:   9 22:27:55  -137.409660c -3.93  -2.72
iter:  10 22:29:07  -137.403364c -4.23  -2.93
iter:  11 22:30:19  -137.401573c -4.72  -3.05
iter:  12 22:31:30  -137.400698c -4.61  -3.12
iter:  13 22:32:43  -137.399963c -4.76  -3.25
iter:  14 22:33:55  -137.399034c -5.12  -3.31
iter:  15 22:35:07  -137.399065c -5.22  -3.47
iter:  16 22:36:19  -137.398263c -5.45  -3.54
iter:  17 22:37:42  -137.397970c -5.46  -3.63
iter:  18 22:38:54  -137.397417c -5.62  -3.68
iter:  19 22:40:07  -137.397387c -6.19  -3.82
iter:  20 22:41:20  -137.397244c -6.36  -3.87
iter:  21 22:42:34  -137.397213c -6.11  -3.95
iter:  22 22:44:03  -137.397171c -6.63  -3.99
iter:  23 22:45:18  -137.397191c -6.93  -4.10c
iter:  24 22:46:33  -137.397308c -6.39  -4.13c
iter:  25 22:47:49  -137.397288c -6.99  -4.38c
iter:  26 22:49:03  -137.397286c -7.18  -4.43c
iter:  27 22:50:18  -137.397249c -6.97  -4.51c
iter:  28 22:51:32  -137.397223c -7.45c -4.70c

Converged after 28 iterations.

Dipole moment: (-151.950028, -1.350062, -0.058366) |e|*Ang

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

Kinetic:       -231.656131
Potential:      +29.838631
External:        +0.000000
XC:             +69.212030
Entropy (-ST):   -2.627945
Local:           -3.477780
--------------------------
Free energy:   -138.711195
Extrapolated:  -137.397223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38274    1.49351
  0   358     -0.36020    1.40363
  0   359     -0.34575    1.34145
  0   360     -0.31372    1.19312

  1   357     -0.31998    1.22306
  1   358     -0.29783    1.11560
  1   359     -0.28988    1.07624
  1   360     -0.27060    0.97997


Fermi level: -0.27460

No gap

Forces in eV/Ang:
  0 Pd    0.05057   -0.05083    0.16318
  1 Pd    0.07673   -0.15783    0.10456
  2 Pd   -0.05189   -0.00028   -0.09703
  3 Pd    0.05307   -0.08930   -0.09719
  4 Au   -0.02367    0.03935   -0.30624
  5 Pd   -0.07798   -0.05275   -0.26272
  6 Au   -0.21229    0.21167    0.05099
  7 Pd   -0.11127    0.03641    0.04875
  8 Au    0.11514   -0.03726    0.02514
  9 Pd    0.08824   -0.12509    0.01212
 10 Pd    0.01566    0.00862   -0.06410
 11 Au   -0.02724    0.01223   -0.04792
 12 Pd    0.02631   -0.04423    0.00955
 13 Pd   -0.01416    0.02456    0.02541
 14 Pd   -0.02132   -0.07703   -0.01091
 15 Au    0.04687   -0.03875   -0.00644
 16 Pd    0.01822   -0.04998   -0.06396
 17 Au    0.02877    0.00043    0.11548
 18 Pd    0.02260   -0.09461    0.16640
 19 Pd    0.06121    0.00667    0.19725
 20 Au   -0.08867    0.01746    0.18914
 21 Pd    0.02272    0.01720    0.03467
 22 Pd    0.02204    0.01274   -0.14942
 23 Pd   -0.06427    0.02797   -0.12960
 24 Pd    0.15405   -0.08216    0.10132
 25 Pd    0.05827    0.00225    0.13601
 26 Pd   -0.01497    0.07025   -0.00811
 27 Pd   -0.02713    0.05172   -0.02006
 28 Pd   -0.01870    0.10599   -0.17827
 29 Au   -0.04075    0.02263   -0.31076
 30 Pd   -0.08618    0.08441    0.09243
 31 Pd   -0.13917    0.10483    0.09681
 32 Pd    0.05675   -0.08306   -0.04823
 33 Pd    0.10042   -0.02321    0.03052
 34 Au   -0.00129   -0.00680   -0.17754
 35 Pd   -0.03008    0.02267   -0.18943
 36 Pd    0.01559    0.03247    0.01760
 37 Pd   -0.02766   -0.01519   -0.02753
 38 Pd   -0.00677    0.02178    0.07196
 39 Pd    0.01369    0.05498    0.08312
 40 Pd   -0.01344   -0.01911    0.12162
 41 Pd    0.04812   -0.00215   -0.00799
 42 Pd    0.03237    0.01515    0.24692
 43 Pd    0.07268   -0.07509    0.17352
 44 Pd    0.01112    0.06763    0.01120
 45 Pd   -0.03688   -0.01268   -0.03991
 46 Au   -0.04469    0.05106    0.04418
 47 Pd   -0.02862    0.01193   -0.14912

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296990   -0.018904   10.081030    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098019    2.147368   10.040255    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571805    4.044574   10.799399    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801317    1.803061   10.792798    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.229755    3.655797   11.511470    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478011    1.443938   11.545531    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.949059    3.300574   12.458675    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153010    1.073243   12.460978    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.715769    2.932530   13.253859    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.877439    0.701945   13.274807    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.414423    2.548848   14.091829    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.615072    0.362053   14.102639    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083696    2.173633   14.916212    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298277    0.000474   14.912347    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.760611    1.823482   15.747538    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.571251    4.048549   15.754613    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496245    1.423230   16.583995    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.306389    3.638959   16.564926    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172663    1.062540   17.423540    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008435    3.299505   17.425247    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.873129    0.741972   18.262000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699798    2.933478   18.202213    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600204    0.374445   18.939320    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357871    2.554893   18.967734    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.919875    4.382692   10.035174    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686293    6.591159   10.078301    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166416    8.453900   10.823969    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.354063    6.259567   10.818328    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.876202    8.092017   11.550097    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.065250    5.908737   11.486621    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.560805    7.701652   12.447529    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783989    5.537882   12.443003    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.258128    7.329652   13.283507    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505874    5.159796   13.277567    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.965039    6.953818   14.110149    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155071    4.771867   14.116364    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687288    6.598967   14.917489    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852308    4.398718   14.937793    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380242    6.275157   15.732850    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150042    8.440134   15.736009    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.098700    5.871235   16.576679    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900452    8.044921   16.587684    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769553    5.506732   17.446218    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580810    7.684458   17.428741    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.464131    5.160290   18.203076    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262074    7.335282   18.175153    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.182004    4.784225   19.048020    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971048    6.962114   18.948243    ( 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 22:53:12  -140.415883  -1.77
iter:   2 22:54:10  -139.110287  -1.97  -2.02
iter:   3 22:55:09  -139.165730  -2.64  -2.23
iter:   4 22:56:08  -137.733387  -3.11  -2.12
iter:   5 22:57:11  -137.567600  -3.77  -2.54
iter:   6 22:58:32  -137.543996c -3.77  -2.82
iter:   7 22:59:52  -137.530997c -4.33  -2.89
iter:   8 23:01:13  -137.524024c -4.09  -3.01
iter:   9 23:02:33  -137.522929c -4.61  -3.18
iter:  10 23:03:53  -137.528633c -4.88  -3.29
iter:  11 23:05:14  -137.526565c -4.96  -3.20
iter:  12 23:06:34  -137.521505c -5.03  -3.27
iter:  13 23:07:54  -137.521169c -5.39  -3.59
iter:  14 23:09:14  -137.521093c -5.92  -3.64
iter:  15 23:10:36  -137.520678c -5.96  -3.75
iter:  16 23:11:56  -137.520708c -5.76  -3.84
iter:  17 23:13:17  -137.521033c -6.12  -3.89
iter:  18 23:14:38  -137.520497c -6.44  -3.83
iter:  19 23:15:58  -137.520463c -6.87  -4.18c
iter:  20 23:17:19  -137.520553c -6.74  -4.23c
iter:  21 23:18:39  -137.520496c -7.06  -4.34c
iter:  22 23:19:59  -137.520522c -7.22  -4.42c
iter:  23 23:21:19  -137.520586c -7.37  -4.46c
iter:  24 23:22:39  -137.520552c -7.57c -4.37c

Converged after 24 iterations.

Dipole moment: (-151.277309, -1.464117, -0.053948) |e|*Ang

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

Kinetic:       -234.886214
Potential:      +32.380806
External:        +0.000000
XC:             +69.749670
Entropy (-ST):   -2.614130
Local:           -3.457749
--------------------------
Free energy:   -138.827617
Extrapolated:  -137.520552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38952    1.48283
  0   358     -0.36807    1.39641
  0   359     -0.35052    1.32000
  0   360     -0.32263    1.18988

  1   357     -0.32719    1.21174
  1   358     -0.30619    1.10957
  1   359     -0.29767    1.06729
  1   360     -0.27872    0.97268


Fermi level: -0.28419

No gap

Forces in eV/Ang:
  0 Pd    0.02089   -0.02275   -0.00835
  1 Pd    0.06112   -0.05542    0.04551
  2 Pd   -0.01259   -0.02205    0.00285
  3 Pd   -0.01044    0.04092    0.02277
  4 Au   -0.01967    0.01178   -0.17202
  5 Pd   -0.05628    0.04204   -0.13616
  6 Au   -0.00629    0.03086    0.04108
  7 Pd   -0.01191    0.09452    0.09525
  8 Au   -0.06276    0.00958   -0.06419
  9 Pd    0.03239    0.07196   -0.05284
 10 Pd    0.00548    0.04900   -0.06874
 11 Au   -0.05345    0.01443   -0.07257
 12 Pd   -0.01293    0.03394    0.05516
 13 Pd   -0.01828    0.00262    0.07164
 14 Pd    0.03333   -0.03325    0.04280
 15 Au    0.02642   -0.03694    0.00929
 16 Pd    0.04238    0.02611   -0.17414
 17 Au    0.06195    0.02105   -0.03660
 18 Pd    0.00344    0.01260    0.08367
 19 Pd    0.00487    0.00457    0.10691
 20 Au   -0.01030    0.01881    0.09214
 21 Pd   -0.00368    0.00351   -0.00492
 22 Pd   -0.02017   -0.00086    0.00752
 23 Pd   -0.02769    0.05070   -0.01571
 24 Pd    0.07561   -0.09244    0.04990
 25 Pd    0.01744    0.01872    0.00978
 26 Pd    0.01662   -0.00665    0.00795
 27 Pd    0.00904   -0.01404    0.00059
 28 Pd   -0.03308    0.00991   -0.08436
 29 Au   -0.00807    0.01062   -0.17815
 30 Pd   -0.05359    0.02532    0.16541
 31 Pd   -0.08428   -0.02092    0.12752
 32 Pd    0.05139   -0.01558   -0.04406
 33 Pd   -0.01203   -0.05254   -0.03560
 34 Au   -0.02378   -0.02170   -0.07235
 35 Pd   -0.01106    0.00775   -0.07122
 36 Pd   -0.03018   -0.00502    0.08431
 37 Pd    0.01440   -0.00433    0.04375
 38 Pd    0.02831   -0.06813    0.03294
 39 Pd    0.09020   -0.03090    0.06116
 40 Pd   -0.01992   -0.05141   -0.09089
 41 Pd   -0.02025   -0.01061   -0.14346
 42 Pd    0.06290   -0.03532    0.08300
 43 Pd    0.00527   -0.03273    0.07863
 44 Pd    0.04122   -0.01545    0.02316
 45 Pd    0.02420   -0.02840    0.05225
 46 Au   -0.06473    0.01891    0.03991
 47 Pd   -0.04450    0.04831    0.03575

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303753   -0.026382   10.096837    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.112021    2.127474   10.055673    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566145    4.043657   10.794200    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802507    1.801946   10.789343    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.218244    3.657057   11.459367    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466935    1.445057   11.504984    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.938975    3.310587   12.465800    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144507    1.083275   12.476030    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.713836    2.933111   13.241680    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881331    0.704019   13.267242    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.420549    2.553361   14.079758    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.611183    0.363686   14.092156    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083748    2.173316   14.924187    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298129    0.001528   14.922416    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.759612    1.815502   15.755172    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.573441    4.045216   15.758776    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504338    1.418873   16.562534    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.319883    3.637868   16.564218    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172779    1.056093   17.447265    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.016188    3.300559   17.453277    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.865936    0.746501   18.290524    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701327    2.934711   18.203715    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599846    0.375917   18.924870    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348325    2.561090   18.955044    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.942089    4.365325   10.050319    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693359    6.593085   10.095546    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166456    8.458820   10.825617    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.349997    6.263677   10.817743    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871875    8.100882   11.519660    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.061377    5.918080   11.429579    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550614    7.708330   12.471385    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.771097    5.544129   12.460918    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.263132    7.325531   13.277065    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.509897    5.156558   13.273323    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.960287    6.949233   14.097674    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.149035    4.774819   14.104745    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686758    6.599551   14.929967    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.850621    4.397959   14.946686    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383567    6.273405   15.738814    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158527    8.439068   15.746722    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099175    5.864837   16.570366    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903458    8.040698   16.572516    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779313    5.503757   17.475467    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586032    7.676268   17.452764    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466761    5.164604   18.208079    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.261559    7.332006   18.178522    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.172356    4.791423   19.060275    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963663    6.969161   18.939193    ( 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 23:24:35  -138.754556  -2.08
iter:   2 23:25:56  -142.826352  -2.15  -2.21
iter:   3 23:27:16  -138.823890  -2.44  -1.96
iter:   4 23:28:36  -137.654312  -3.20  -2.25
iter:   5 23:29:56  -137.602900  -3.69  -2.79
iter:   6 23:31:14  -137.582576c -4.34  -2.90
iter:   7 23:32:31  -137.577898c -4.45  -3.11
iter:   8 23:33:44  -137.576393c -4.55  -3.25
iter:   9 23:34:58  -137.575547c -5.07  -3.38
iter:  10 23:36:15  -137.576098c -5.15  -3.47
iter:  11 23:37:29  -137.575064c -5.36  -3.46
iter:  12 23:38:44  -137.574643c -5.52  -3.69
iter:  13 23:39:59  -137.574838c -5.95  -3.77
iter:  14 23:41:14  -137.574528c -6.11  -3.84
iter:  15 23:42:30  -137.574398c -6.11  -3.93
iter:  16 23:43:44  -137.574402c -6.32  -4.10c
iter:  17 23:45:00  -137.574410c -6.58  -4.17c
iter:  18 23:46:14  -137.574301c -7.02  -4.22c
iter:  19 23:47:29  -137.574390c -7.04  -4.31c
iter:  20 23:48:45  -137.574318c -7.11  -4.30c
iter:  21 23:50:00  -137.574317c -7.20  -4.42c
iter:  22 23:51:15  -137.574330c -7.50c -4.58c

Converged after 22 iterations.

Dipole moment: (-151.174428, -1.008971, -0.049837) |e|*Ang

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

Kinetic:       -237.583297
Potential:      +34.498455
External:        +0.000000
XC:             +70.268992
Entropy (-ST):   -2.602396
Local:           -3.457282
--------------------------
Free energy:   -138.875527
Extrapolated:  -137.574330

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39679    1.47240
  0   358     -0.37732    1.39342
  0   359     -0.35530    1.29654
  0   360     -0.33229    1.18841

  1   357     -0.33731    1.21247
  1   358     -0.31691    1.11328
  1   359     -0.30577    1.05802
  1   360     -0.28860    0.97220


Fermi level: -0.29416

No gap

Forces in eV/Ang:
  0 Pd    0.00197    0.00422   -0.02718
  1 Pd    0.01708    0.03132   -0.00410
  2 Pd    0.02039    0.01265    0.01831
  3 Pd   -0.02923    0.05202    0.01190
  4 Au    0.06512   -0.00425   -0.04762
  5 Pd    0.00815    0.03844   -0.00902
  6 Au   -0.02516    0.02569    0.02897
  7 Pd    0.01585    0.05245    0.04314
  8 Au   -0.05137    0.02026    0.02831
  9 Pd   -0.01470    0.08033    0.00718
 10 Pd   -0.05464    0.05962   -0.07550
 11 Au   -0.06184    0.04321   -0.09229
 12 Pd    0.02093    0.02611    0.06476
 13 Pd    0.02302   -0.01935    0.07071
 14 Pd    0.03706    0.01642    0.02267
 15 Au    0.02642   -0.03627   -0.03972
 16 Pd    0.02710    0.04491   -0.08714
 17 Au    0.02225    0.01366   -0.04276
 18 Pd    0.00102    0.04890    0.01124
 19 Pd   -0.03062    0.01349    0.03487
 20 Au    0.02970    0.01075    0.01340
 21 Pd   -0.00030   -0.02772   -0.01382
 22 Pd   -0.03311    0.00981    0.00164
 23 Pd   -0.00906    0.03461    0.00456
 24 Pd   -0.01148   -0.04150    0.00421
 25 Pd   -0.01374   -0.00011   -0.00414
 26 Pd    0.00571   -0.03635    0.00698
 27 Pd    0.00319   -0.03253    0.01593
 28 Pd   -0.01189   -0.05342    0.01424
 29 Au    0.04085   -0.07342   -0.05049
 30 Pd    0.00906   -0.00865    0.07122
 31 Pd   -0.03065   -0.04318    0.05181
 32 Pd    0.01441    0.03522    0.00070
 33 Pd   -0.05969   -0.03952   -0.02008
 34 Au   -0.03587    0.01176   -0.07184
 35 Pd    0.01257   -0.01168   -0.07394
 36 Pd   -0.02471   -0.03297    0.08326
 37 Pd    0.03023   -0.02862    0.06565
 38 Pd    0.01538   -0.06576   -0.02283
 39 Pd    0.05526   -0.02694    0.00865
 40 Pd    0.01288   -0.04519   -0.05325
 41 Pd   -0.03393   -0.01121   -0.06064
 42 Pd    0.00368   -0.01360   -0.01009
 43 Pd   -0.03716    0.02184   -0.00001
 44 Pd    0.05109   -0.06772    0.01752
 45 Pd    0.05272   -0.01392    0.06296
 46 Au   -0.03332    0.00053   -0.00122
 47 Pd   -0.02662    0.03083    0.03602

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306323   -0.028413   10.100702    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118403    2.124475   10.060499    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566657    4.045617   10.794115    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799648    1.806728   10.788538    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.222153    3.656687   11.435790    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464930    1.449061   11.490310    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.931402    3.317369   12.471322    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143130    1.091302   12.485070    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.708526    2.935638   13.242077    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880110    0.712799   13.266588    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.416070    2.561380   14.066986    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.603298    0.369483   14.078067    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086905    2.175373   14.934199    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301633   -0.000570   14.933573    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.762801    1.815162   15.760031    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.576936    4.040305   15.755205    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509995    1.421814   16.547643    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.326660    3.638432   16.559680    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172854    1.059058   17.456488    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015553    3.302609   17.466678    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.866875    0.749268   18.301878    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702098    2.931583   18.202782    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596118    0.377865   18.918359    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343831    2.566592   18.950478    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.947987    4.355361   10.055942    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694164    6.593297   10.102391    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166644    8.456582   10.826976    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.348287    6.261812   10.819504    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869531    8.097656   11.510749    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.065164    5.912445   11.403645    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549026    7.709360   12.485598    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764222    5.542095   12.471274    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.265496    7.328723   13.275760    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504452    5.151801   13.270067    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.954368    6.949435   14.085276    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.148332    4.774375   14.092415    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684368    6.595754   14.943377    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853263    4.394085   14.957590    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386065    6.266476   15.737446    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166365    8.436191   15.750561    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101707    5.857912   16.563820    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901131    8.037739   16.562812    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782014    5.501882   17.484452    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583423    7.676513   17.460844    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473110    5.158359   18.211778    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267278    7.329713   18.186338    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.165952    4.794069   19.064233    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958450    6.974630   18.938548    ( 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 23:53:03  -137.784534  -2.59
iter:   2 23:54:18  -137.768940  -3.08  -2.61
iter:   3 23:55:34  -137.984447c -3.45  -2.67
iter:   4 23:56:48  -137.608121  -3.88  -2.44
iter:   5 23:58:01  -137.598631  -4.70  -3.11
iter:   6 23:59:16  -137.596909c -4.68  -3.28
iter:   7 00:00:31  -137.595165c -5.01  -3.41
iter:   8 00:01:47  -137.594831c -5.24  -3.54
iter:   9 00:03:01  -137.595261c -5.60  -3.65
iter:  10 00:04:15  -137.595884c -5.61  -3.65
iter:  11 00:05:31  -137.594237c -5.77  -3.59
iter:  12 00:06:45  -137.594411c -6.06  -3.89
iter:  13 00:08:01  -137.594244c -6.54  -4.05c
iter:  14 00:09:16  -137.594322c -6.52  -4.12c
iter:  15 00:10:30  -137.594280c -6.44  -4.28c
iter:  16 00:11:45  -137.594321c -6.88  -4.35c
iter:  17 00:13:00  -137.594200c -7.17  -4.26c
iter:  18 00:14:16  -137.594232c -7.39  -4.57c
iter:  19 00:15:31  -137.594180c -7.43c -4.64c

Converged after 19 iterations.

Dipole moment: (-151.550343, -0.590477, -0.049108) |e|*Ang

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

Kinetic:       -239.053924
Potential:      +35.694729
External:        +0.000000
XC:             +70.505019
Entropy (-ST):   -2.598578
Local:           -3.440715
--------------------------
Free energy:   -138.893469
Extrapolated:  -137.594180

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40155    1.46788
  0   358     -0.38253    1.39038
  0   359     -0.35977    1.28989
  0   360     -0.33894    1.19190

  1   357     -0.34306    1.21166
  1   358     -0.32386    1.11833
  1   359     -0.31053    1.05220
  1   360     -0.29517    0.97546


Fermi level: -0.30008

No gap

Forces in eV/Ang:
  0 Pd   -0.00332    0.00589   -0.00575
  1 Pd    0.00379    0.02212   -0.03131
  2 Pd    0.02379    0.01434    0.01273
  3 Pd   -0.00625    0.00703    0.02259
  4 Au    0.03898   -0.00167   -0.01027
  5 Pd    0.01679    0.01322    0.01408
  6 Au    0.00229    0.00028    0.02691
  7 Pd    0.00480    0.00776    0.01606
  8 Au   -0.05589    0.01865    0.00518
  9 Pd   -0.03415    0.05332    0.01246
 10 Pd   -0.01430    0.01654   -0.05478
 11 Au   -0.00255   -0.00433   -0.03120
 12 Pd    0.00713    0.00425    0.04047
 13 Pd   -0.00154    0.00002    0.02798
 14 Pd    0.01896    0.00419    0.02842
 15 Au    0.02450   -0.00869    0.00428
 16 Pd    0.00545    0.00971   -0.03446
 17 Au   -0.00355    0.00895   -0.03793
 18 Pd    0.01252    0.01849    0.00665
 19 Pd   -0.01991    0.00665    0.03206
 20 Au    0.00721    0.01199   -0.02100
 21 Pd   -0.00153   -0.00931   -0.01184
 22 Pd   -0.01186    0.01059   -0.00850
 23 Pd   -0.00077    0.00006    0.00749
 24 Pd   -0.01383   -0.01242   -0.03435
 25 Pd   -0.01495   -0.00537    0.00210
 26 Pd   -0.00174   -0.03296    0.01191
 27 Pd    0.00476   -0.01234    0.01725
 28 Pd   -0.00252   -0.02710    0.02138
 29 Au    0.01575   -0.04174   -0.01250
 30 Pd    0.01964   -0.01176    0.02364
 31 Pd    0.00353   -0.02104    0.01569
 32 Pd   -0.01090    0.01535   -0.00069
 33 Pd   -0.02357    0.00443   -0.01937
 34 Au   -0.00981    0.00174   -0.03658
 35 Pd   -0.00459    0.00470   -0.04826
 36 Pd   -0.03029    0.00450    0.02969
 37 Pd    0.00548   -0.00265    0.04206
 38 Pd    0.01666   -0.02745   -0.00772
 39 Pd    0.01790   -0.01646    0.01948
 40 Pd    0.01350   -0.01122   -0.01962
 41 Pd   -0.02036    0.00578   -0.02599
 42 Pd   -0.00091   -0.00684   -0.00735
 43 Pd   -0.00275    0.00941   -0.00280
 44 Pd    0.00855   -0.02844   -0.01387
 45 Pd    0.01084    0.01061    0.00937
 46 Au    0.00433   -0.00805   -0.00323
 47 Pd    0.00157    0.00310    0.01535

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307056   -0.028702   10.102617    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.121606    2.125122   10.058351    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569742    4.048213   10.795270    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798376    1.808318   10.791100    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.227798    3.656517   11.424183    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466032    1.451711   11.485350    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.928662    3.320204   12.477191    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142527    1.094831   12.490578    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699330    2.938919   13.242123    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875139    0.722307   13.267864    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413547    2.565840   14.054968    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.601009    0.370207   14.069525    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088788    2.176169   14.943001    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302195   -0.000873   14.940907    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766050    1.814920   15.765877    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.581584    4.037687   15.755419    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512671    1.423258   16.537804    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.328676    3.639702   16.553355    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174805    1.061583   17.461782    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013286    3.304151   17.477085    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.867309    0.752065   18.303946    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702253    2.929647   18.201046    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593634    0.380058   18.913891    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.341797    2.568226   18.949161    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.949339    4.349888   10.053456    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692824    6.592640   10.106125    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166316    8.451803   10.829167    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.348138    6.260130   10.822377    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868335    8.093934   11.509075    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.067924    5.905840   11.390735    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550699    7.708538   12.493999    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762078    5.539429   12.477253    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.264748    7.331204   13.274840    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500402    5.151310   13.266269    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.951255    6.949383   14.075790    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.146886    4.775289   14.081234    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679411    6.595765   14.951611    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.854369    4.392757   14.966878    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389291    6.261034   15.736580    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171198    8.433258   15.755276    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104393    5.854295   16.559542    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898056    8.037605   16.555970    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783192    5.500356   17.488311    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583094    7.677168   17.464537    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475865    5.153368   18.210893    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269903    7.330599   18.189434    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.164478    4.794157   19.065704    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.956982    6.976768   18.939333    ( 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 00:16:56  -137.646598  -2.96
iter:   2 00:17:55  -137.681982  -3.62  -2.90
iter:   3 00:18:54  -137.751752c -3.84  -2.79
iter:   4 00:19:53  -137.603667c -4.38  -2.64
iter:   5 00:20:51  -137.601651c -5.04  -3.41
iter:   6 00:21:51  -137.601153c -5.04  -3.47
iter:   7 00:22:49  -137.600333c -5.29  -3.61
iter:   8 00:23:46  -137.600291c -5.75  -3.74
iter:   9 00:24:42  -137.600989c -5.76  -3.84
iter:  10 00:25:40  -137.600451c -6.04  -3.70
iter:  11 00:26:38  -137.600088c -6.22  -3.88
iter:  12 00:27:36  -137.600212c -6.55  -4.17c
iter:  13 00:28:34  -137.600069c -6.89  -4.24c
iter:  14 00:29:33  -137.600128c -6.94  -4.33c
iter:  15 00:30:31  -137.600094c -6.96  -4.48c
iter:  16 00:31:29  -137.600095c -7.23  -4.44c
iter:  17 00:32:45  -137.600061c -7.66c -4.58c

Converged after 17 iterations.

Dipole moment: (-151.512754, -0.297237, -0.049736) |e|*Ang

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

Kinetic:       -239.644923
Potential:      +36.182614
External:        +0.000000
XC:             +70.604462
Entropy (-ST):   -2.596621
Local:           -3.443903
--------------------------
Free energy:   -138.898372
Extrapolated:  -137.600061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40322    1.46596
  0   358     -0.38423    1.38840
  0   359     -0.36155    1.28813
  0   360     -0.34160    1.19427

  1   357     -0.34557    1.21331
  1   358     -0.32646    1.12047
  1   359     -0.31188    1.04813
  1   360     -0.29774    0.97749


Fermi level: -0.30224

No gap

Forces in eV/Ang:
  0 Pd   -0.00250    0.00076    0.01452
  1 Pd    0.00835   -0.00356   -0.00851
  2 Pd    0.00844    0.00152    0.01135
  3 Pd   -0.00002   -0.01385    0.02230
  4 Au    0.01186   -0.00689    0.00443
  5 Pd    0.00798    0.00251    0.02698
  6 Au    0.00090   -0.01115   -0.01178
  7 Pd    0.00886   -0.01091   -0.01403
  8 Au   -0.00224    0.00218    0.01752
  9 Pd   -0.02380   -0.00255    0.02449
 10 Pd   -0.00929    0.00045   -0.02677
 11 Au    0.00092    0.00731   -0.00426
 12 Pd   -0.00672   -0.00424    0.01802
 13 Pd    0.00490   -0.00019    0.00626
 14 Pd    0.00690    0.00518    0.00475
 15 Au    0.00043    0.01033   -0.01590
 16 Pd    0.00563   -0.00669    0.00503
 17 Au   -0.00408   -0.00455   -0.01222
 18 Pd   -0.00386    0.00908   -0.00027
 19 Pd   -0.01419    0.00428    0.02036
 20 Au    0.00184   -0.00522   -0.01223
 21 Pd    0.00167    0.00220   -0.00055
 22 Pd   -0.00095    0.00508   -0.01866
 23 Pd    0.00841   -0.01129   -0.00993
 24 Pd    0.00103   -0.00726   -0.01967
 25 Pd   -0.00581   -0.00216    0.01348
 26 Pd   -0.00785   -0.00587    0.01553
 27 Pd    0.00100    0.00751    0.00522
 28 Pd   -0.00161   -0.00267    0.02238
 29 Au    0.00576   -0.00974    0.00524
 30 Pd    0.01434   -0.00825   -0.01499
 31 Pd    0.01283   -0.00481   -0.01713
 32 Pd   -0.01065    0.01140    0.01294
 33 Pd   -0.00945    0.00933    0.00731
 34 Au   -0.01382    0.00841   -0.00909
 35 Pd   -0.00919    0.00842   -0.01459
 36 Pd    0.00202   -0.00131    0.00524
 37 Pd   -0.00385    0.00490    0.02386
 38 Pd    0.00028    0.01158   -0.01218
 39 Pd   -0.00940   -0.00840   -0.00458
 40 Pd    0.00209    0.00979    0.00217
 41 Pd   -0.00348    0.00500    0.01011
 42 Pd   -0.00030    0.00675   -0.00546
 43 Pd    0.00715    0.00224   -0.00978
 44 Pd    0.00319    0.00236   -0.01507
 45 Pd   -0.00250    0.00097   -0.00883
 46 Au    0.00791   -0.00417   -0.01262
 47 Pd    0.00878   -0.00024   -0.00764

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.830    28.830   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    125.063   125.063   1.1% |
Hamiltonian:                                18.554     0.088   0.0% |
 Atomic:                                     3.858     2.617   0.0% |
  XC Correction:                             1.241     1.241   0.0% |
 Calculate atomic Hamiltonians:              9.936     9.936   0.1% |
 Communicate:                                0.076     0.076   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 4.547     4.547   0.0% |
LCAO initialization:                       108.129     0.391   0.0% |
 LCAO eigensolver:                           7.037     0.002   0.0% |
  Calculate projections:                     0.064     0.064   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.129     0.129   0.0% |
  Orbital Layouts:                           0.448     0.448   0.0% |
  Potential matrix:                          6.315     6.315   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              99.208    99.208   0.9% |
 Set positions (LCAO WFS):                   1.493     0.326   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.823     0.823   0.0% |
  ST tci:                                    0.274     0.274   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.836     0.836   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                               10568.775  1295.419  11.9% |----|
 Davidson:                                7975.166  1568.371  14.4% |-----|
  Apply H:                                 770.006   754.996   6.9% |--|
   HMM T:                                   15.010    15.010   0.1% |
  Subspace diag:                          1329.807     0.045   0.0% |
   calc_h_matrix:                          971.266   211.556   1.9% ||
    Apply H:                               759.710   744.125   6.8% |--|
     HMM T:                                 15.584    15.584   0.1% |
   diagonalize:                             23.676    23.676   0.2% |
   rotate_psi:                             334.820   334.820   3.1% ||
  calc. matrices:                         2933.965  1339.738  12.3% |----|
   Apply H:                               1594.227  1562.745  14.3% |-----|
    HMM T:                                  31.481    31.481   0.3% |
  diagonalize:                             745.045   745.045   6.8% |--|
  rotate_psi:                              627.971   627.971   5.8% |-|
 Density:                                  803.567     0.008   0.0% |
  Atomic density matrices:                   1.987     1.987   0.0% |
  Mix:                                     303.102   303.102   2.8% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          498.354   498.346   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              466.767     2.248   0.0% |
  Atomic:                                  106.517    77.204   0.7% |
   XC Correction:                           29.313    29.313   0.3% |
  Calculate atomic Hamiltonians:           245.056   245.056   2.2% ||
  Communicate:                               2.501     2.501   0.0% |
  Poisson:                                   1.191     1.191   0.0% |
  XC 3D grid:                              109.254   109.254   1.0% |
 Orthonormalize:                            27.857     0.003   0.0% |
  calc_s_matrix:                             4.693     4.693   0.0% |
  inverse-cholesky:                          0.316     0.316   0.0% |
  projections:                              15.572    15.572   0.1% |
  rotate_psi_s:                              7.272     7.272   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      47.444    47.444   0.4% |
-------------------------------------------------------------------
Total:                                             10897.670 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 00:33:08 2023
