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

User:   lacmarco@node027.cluster
Date:   Fri Mar 24 12:27:46 2023
Arch:   x86_64
Pid:    69917
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: -10001714.413917

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: 224.59 MiB
  Calculator: 698.01 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: 607.70 MiB
      Arrays psit_nG: 278.47 MiB
      Eigensolver: 310.93 MiB
      Projections: 2.89 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: 549
Number of bands in calculation: 438
Number of valence electrons: 723
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 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 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     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 Au    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 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 12:31:13  -181.106435
iter:   2 12:32:22  -169.470155  -1.25  -1.20
iter:   3 12:33:32  -163.849941  -1.64  -1.26
iter:   4 12:34:41  -210.419201  -0.78  -1.29
iter:   5 12:35:52  -155.763809  -0.83  -1.23
iter:   6 12:37:02  -145.786721  -1.67  -1.68
iter:   7 12:38:11  -141.865125  -2.11  -1.79
iter:   8 12:39:20  -140.321904  -2.18  -1.85
iter:   9 12:40:27  -140.265459  -2.14  -1.96
iter:  10 12:41:36  -139.863355  -2.60  -2.04
iter:  11 12:42:44  -139.358581  -3.30  -2.11
iter:  12 12:43:52  -139.282980  -3.37  -2.18
iter:  13 12:45:00  -139.095699c -2.97  -2.23
iter:  14 12:46:08  -138.951476c -3.09  -2.33
iter:  15 12:47:15  -138.848177c -3.61  -2.44
iter:  16 12:48:24  -138.770585c -3.27  -2.59
iter:  17 12:49:34  -138.759694c -3.62  -2.85
iter:  18 12:50:43  -138.756478c -4.40  -3.03
iter:  19 12:51:53  -138.753973c -4.56  -3.14
iter:  20 12:53:03  -138.752061c -4.86  -3.24
iter:  21 12:54:12  -138.752688c -5.45  -3.41
iter:  22 12:55:22  -138.752829c -5.65  -3.43
iter:  23 12:56:30  -138.752023c -5.62  -3.43
iter:  24 12:57:39  -138.751705c -5.42  -3.55
iter:  25 12:58:48  -138.751942c -5.90  -3.77
iter:  26 12:59:58  -138.751482c -6.20  -3.86
iter:  27 13:01:16  -138.751533c -6.35  -3.94
iter:  28 13:02:32  -138.751434c -6.36  -4.04c
iter:  29 13:03:39  -138.751296c -6.87  -4.01c
iter:  30 13:04:47  -138.751302c -7.01  -4.14c
iter:  31 13:05:55  -138.751371c -7.01  -4.22c
iter:  32 13:07:02  -138.751249c -7.08  -4.36c
iter:  33 13:08:10  -138.751345c -7.29  -4.30c
iter:  34 13:09:17  -138.751335c -7.77c -4.61c

Converged after 34 iterations.

Dipole moment: (-156.610907, 0.685698, 0.004418) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -241.304917
Potential:      +31.635717
External:        +0.000000
XC:             +75.909652
Entropy (-ST):   -2.729523
Local:           -3.627025
--------------------------
Free energy:   -140.116097
Extrapolated:  -138.751335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41220    1.51691
  0   360     -0.39995    1.47063
  0   361     -0.38933    1.42825
  0   362     -0.35824    1.29341

  1   359     -0.33675    1.19243
  1   360     -0.32980    1.15876
  1   361     -0.31053    1.06369
  1   362     -0.29918    1.00700


Fermi level: -0.29778

No gap

Forces in eV/Ang:
  0 Pd    0.04823    0.02666    0.37647
  1 Pd   -0.08271    0.06115    0.41543
  2 Au    0.27515   -0.15700   -0.33085
  3 Au    0.02611    0.11921   -0.46871
  4 Pd    0.10854   -0.00150   -0.14766
  5 Pd    0.27228    0.05039   -0.12971
  6 Pd   -0.20595    0.17659    0.09415
  7 Pd   -0.22219    0.13873    0.06450
  8 Pd    0.07128   -0.01451    0.37997
  9 Pd   -0.06258    0.04270    0.48281
 10 Pd    0.00154   -0.03094    0.09220
 11 Pd    0.07132    0.07538    0.26492
 12 Pd   -0.04161    0.01960   -0.10940
 13 Pd   -0.00928    0.22937   -0.31669
 14 Pd   -0.01086    0.15805   -0.20365
 15 Pd   -0.16734   -0.13107   -0.02965
 16 Pd    0.12264    0.20588   -0.14869
 17 Pd    0.10349   -0.20048    0.10958
 18 Pd    0.05404    0.16590    0.17947
 19 Pd   -0.02657    0.09374    0.15940
 20 Au   -0.32547    0.10403    0.32019
 21 Pd    0.03920    0.25362   -0.14150
 22 Au    0.05210    0.09961    0.16893
 23 Pd    0.00729    0.13334   -0.44177
 24 Pd   -0.13644   -0.03498    0.32152
 25 Au    0.07672    0.06992   -0.19173
 26 Au   -0.23345   -0.18028   -0.43679
 27 Pd    0.13531   -0.00361    0.12132
 28 Au    0.07706   -0.06387   -0.41269
 29 Pd   -0.13247   -0.24875   -0.13288
 30 Pd    0.09861    0.16543    0.16918
 31 Pd   -0.23032   -0.04675    0.25591
 32 Pd    0.00259   -0.06729    0.05664
 33 Pd    0.07835   -0.04648    0.09645
 34 Pd   -0.03527   -0.09262    0.26482
 35 Pd    0.12966   -0.08342   -0.02341
 36 Pd   -0.18613   -0.05464   -0.29140
 37 Pd    0.00054    0.01240   -0.08179
 38 Au    0.11576   -0.08772   -0.11930
 39 Pd    0.01444    0.10705   -0.19192
 40 Pd    0.21765   -0.08358    0.11943
 41 Pd   -0.04084   -0.24181   -0.27734
 42 Pd   -0.09689   -0.22474    0.20194
 43 Au    0.03772   -0.01791    0.64579
 44 Pd    0.01847   -0.22673    0.02743
 45 Pd    0.14992   -0.08082    0.06596
 46 Pd   -0.04318    0.05760   -0.49990
 47 Pd   -0.10910   -0.15012   -0.39288

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285709    0.002666   10.037647    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067801    2.204760   10.041543    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615622    4.015149   10.786302    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.795532    1.844125   10.772515    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291740    3.664258   11.624007    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.512927    1.470802   11.625802    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953070    3.315626   12.467575    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156260    1.113196   12.464610    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697641    2.930076   13.315543    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889070    0.737152   13.325828    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383447    2.561992   14.106153    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595239    0.373979   14.123425    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071911    2.200605   14.905380    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279958    0.022937   14.884651    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791835    1.848009   15.715342    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571373    4.017742   15.732741    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497964    1.486351   16.540224    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291234    3.644361   16.566051    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183883    1.115913   17.392427    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971008    3.307341   17.390420    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.862781    0.743285   18.225885    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694433    2.956889   18.179716    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.593317    0.376402   19.030146    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384021    2.578420   18.969076    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857614    4.393792   10.032152    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.674117    6.602927    9.980827    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.155134    8.410111   10.775707    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396824    6.229133   10.831518    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.878964    8.055312   11.597504    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062825    5.838178   11.625485    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.573898    7.711800   12.475078    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745819    5.491938   12.483750    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281145    7.322087   13.283210    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493535    5.125523   13.287191    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970138    6.953114   14.123415    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191445    4.755389   14.094592    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.647831    6.590471   14.887180    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871312    4.398530   14.908141    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.394868    6.220723   15.723777    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179923    8.438844   15.716514    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097837    5.854695   16.567036    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.867174    8.037518   16.527359    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.759162    5.474139   17.394674    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.567810    7.693467   17.439059    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487547    5.107499   18.196609    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295878    7.320735   18.200462    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.174161    4.769491   18.963263    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962755    6.947364   18.973965    ( 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 13:11:18  -143.730107  -1.53
iter:   2 13:12:47  -160.443482  -1.52  -1.90
iter:   3 13:14:01  -140.499263  -2.03  -1.63
iter:   4 13:15:10  -139.370671  -2.55  -2.20
iter:   5 13:16:17  -139.254354  -3.29  -2.44
iter:   6 13:17:25  -139.226194c -3.28  -2.51
iter:   7 13:18:34  -139.078929c -3.84  -2.53
iter:   8 13:19:42  -139.063930c -3.64  -2.76
iter:   9 13:20:50  -139.050428c -4.00  -2.89
iter:  10 13:21:58  -139.050307c -4.56  -3.04
iter:  11 13:23:06  -139.045268c -4.96  -3.09
iter:  12 13:24:15  -139.044585c -4.67  -3.16
iter:  13 13:25:23  -139.046053c -4.93  -3.27
iter:  14 13:26:31  -139.043486c -5.15  -3.25
iter:  15 13:27:39  -139.042903c -5.40  -3.45
iter:  16 13:28:46  -139.043127c -5.39  -3.53
iter:  17 13:29:55  -139.042642c -5.70  -3.73
iter:  18 13:31:02  -139.042399c -5.94  -3.76
iter:  19 13:32:10  -139.042482c -6.15  -3.92
iter:  20 13:33:23  -139.042358c -6.16  -3.90
iter:  21 13:34:32  -139.042115c -6.56  -4.03c
iter:  22 13:35:41  -139.042234c -6.55  -4.13c
iter:  23 13:36:49  -139.042076c -6.94  -4.20c
iter:  24 13:37:57  -139.042112c -7.15  -4.31c
iter:  25 13:39:05  -139.042061c -7.07  -4.32c
iter:  26 13:40:22  -139.042047c -7.41c -4.42c

Converged after 26 iterations.

Dipole moment: (-158.025676, -0.557171, 0.005465) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -248.053056
Potential:      +37.347247
External:        +0.000000
XC:             +76.659720
Entropy (-ST):   -2.721000
Local:           -3.635457
--------------------------
Free energy:   -140.402547
Extrapolated:  -139.042047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41728    1.50837
  0   360     -0.40499    1.46141
  0   361     -0.39043    1.40222
  0   362     -0.36330    1.28272

  1   359     -0.34107    1.17759
  1   360     -0.33297    1.13810
  1   361     -0.31581    1.05312
  1   362     -0.30792    1.01374


Fermi level: -0.30517

No gap

Forces in eV/Ang:
  0 Pd   -0.01997    0.00928    0.20675
  1 Pd   -0.07074    0.03617    0.27040
  2 Au    0.08990   -0.00657   -0.09570
  3 Au    0.02247   -0.05896   -0.04166
  4 Pd   -0.02058    0.04111   -0.08128
  5 Pd   -0.01435    0.06336   -0.03890
  6 Pd    0.02068   -0.05832    0.08997
  7 Pd    0.05443    0.05783    0.05829
  8 Pd    0.04084   -0.02721   -0.11279
  9 Pd    0.02464   -0.02473   -0.13988
 10 Pd    0.01387    0.10239   -0.00225
 11 Pd   -0.02098   -0.00274   -0.01643
 12 Pd   -0.03052    0.06040    0.03477
 13 Pd   -0.00401   -0.01131    0.09976
 14 Pd   -0.07763    0.01525    0.16493
 15 Pd   -0.01770    0.07071    0.01908
 16 Pd    0.02234   -0.07280    0.00133
 17 Pd    0.08315   -0.02155   -0.13567
 18 Pd    0.03214   -0.01875    0.05631
 19 Pd    0.05081   -0.01808    0.07422
 20 Au   -0.00478    0.08498    0.11298
 21 Pd   -0.04550    0.00374   -0.08006
 22 Au   -0.12331    0.12158   -0.04886
 23 Pd   -0.01029    0.05238   -0.21370
 24 Pd   -0.03474    0.04193    0.23956
 25 Au    0.11579   -0.07075    0.00628
 26 Au    0.07310   -0.02058   -0.07633
 27 Pd   -0.01433   -0.06780    0.09195
 28 Au   -0.11720    0.08184   -0.12082
 29 Pd   -0.08189   -0.00338   -0.06277
 30 Pd   -0.05959   -0.01282    0.03311
 31 Pd    0.00020   -0.01574   -0.04247
 32 Pd    0.08213    0.00666   -0.06161
 33 Pd   -0.00079   -0.08499   -0.04606
 34 Pd   -0.07625   -0.00957   -0.05863
 35 Pd    0.02772   -0.04552    0.05002
 36 Pd    0.06950    0.00486    0.05749
 37 Pd   -0.05265   -0.02570    0.05947
 38 Au   -0.06101    0.02455    0.09983
 39 Pd   -0.04682    0.05582    0.08727
 40 Pd    0.03566   -0.07876   -0.08983
 41 Pd    0.05544    0.02814    0.04139
 42 Pd    0.04124   -0.07756    0.09112
 43 Au    0.06414   -0.05793    0.20787
 44 Pd   -0.00654   -0.05001   -0.07430
 45 Pd    0.02663   -0.02252   -0.06602
 46 Pd   -0.02732    0.02044   -0.24921
 47 Pd   -0.00688   -0.02036   -0.23793

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284395    0.004294   10.069422    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.057886    2.210221   10.081503    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.631750    4.011132   10.768347    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.798678    1.839763   10.757965    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291605    3.668992   11.611522    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.516911    1.479193   11.618602    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951195    3.312528   12.479957    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157960    1.122777   12.472705    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703854    2.926621   13.310349    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890628    0.735170   13.319626    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385086    2.573219   14.107804    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594287    0.375225   14.127015    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067509    2.208013   14.907141    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279301    0.026383   14.889647    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782610    1.853055   15.730237    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565851    4.023221   15.734338    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503098    1.482182   16.537294    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303020    3.637705   16.552598    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188730    1.117180   17.402677    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976348    3.307190   17.402330    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.855476    0.755293   18.245622    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689972    2.962582   18.167501    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.580103    0.392562   19.027986    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382980    2.587258   18.935142    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.850757    4.397928   10.066591    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.689131    6.596177    9.977578    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.158766    8.403986   10.757800    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397969    6.221199   10.844694    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.866976    8.063474   11.574940    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.050585    5.832627   11.615452    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.569035    7.713746   12.482425    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741065    5.489144   12.484135    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290719    7.321464   13.277242    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495068    5.114707   13.283852    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960567    6.950084   14.122111    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.197347    4.748383   14.099905    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652027    6.589901   14.887800    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865221    4.395808   14.913338    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.390197    6.221750   15.732875    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174795    8.447535   15.722650    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106485    5.843832   16.559100    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.872754    8.035764   16.526404    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761933    5.460486   17.409424    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.576027    7.686381   17.476548    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487172    5.097000   18.188565    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.302074    7.316448   18.194177    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.170099    4.773055   18.924007    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959696    6.941890   18.938236    ( 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 13:42:04  -140.034567  -2.10
iter:   2 13:43:13  -143.023151  -2.28  -2.28
iter:   3 13:44:24  -139.728904  -2.58  -2.00
iter:   4 13:45:27  -139.153644  -3.52  -2.39
iter:   5 13:46:26  -139.152754  -3.89  -2.92
iter:   6 13:47:24  -139.136843c -4.49  -2.91
iter:   7 13:48:24  -139.132756c -4.55  -3.05
iter:   8 13:49:22  -139.130453c -4.38  -3.18
iter:   9 13:50:21  -139.130360c -4.98  -3.42
iter:  10 13:51:20  -139.131684c -5.18  -3.49
iter:  11 13:52:19  -139.129032c -5.28  -3.41
iter:  12 13:53:18  -139.128691c -5.54  -3.67
iter:  13 13:54:33  -139.128614c -5.76  -3.81
iter:  14 13:55:55  -139.128473c -5.90  -3.95
iter:  15 13:57:17  -139.128527c -6.25  -4.12c
iter:  16 13:58:38  -139.128489c -6.44  -4.17c
iter:  17 14:00:00  -139.128537c -6.66  -4.28c
iter:  18 14:01:03  -139.128500c -7.01  -4.36c
iter:  19 14:02:04  -139.128546c -7.20  -4.28c
iter:  20 14:03:08  -139.128533c -7.26  -4.45c
iter:  21 14:04:10  -139.128532c -7.28  -4.59c
iter:  22 14:05:13  -139.128515c -7.59c -4.72c

Converged after 22 iterations.

Dipole moment: (-158.285917, -0.609685, 0.007195) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -246.276416
Potential:      +35.752797
External:        +0.000000
XC:             +76.363623
Entropy (-ST):   -2.706911
Local:           -3.615063
--------------------------
Free energy:   -140.481970
Extrapolated:  -139.128515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.42122    1.50398
  0   360     -0.40965    1.45958
  0   361     -0.39339    1.39310
  0   362     -0.36892    1.28500

  1   359     -0.34395    1.16668
  1   360     -0.33708    1.13311
  1   361     -0.31882    1.04259
  1   362     -0.31436    1.02032


Fermi level: -0.31030

No gap

Forces in eV/Ang:
  0 Pd   -0.00931   -0.02020    0.09733
  1 Pd   -0.01326    0.00488    0.10299
  2 Au   -0.02468   -0.00898   -0.07095
  3 Au    0.01811    0.00741   -0.00759
  4 Pd   -0.03015    0.03407   -0.01064
  5 Pd   -0.05745    0.01844    0.01599
  6 Pd    0.08221   -0.04707    0.09658
  7 Pd    0.04403   -0.03927    0.11728
  8 Pd   -0.01501   -0.01982   -0.09542
  9 Pd    0.03085   -0.00645   -0.09217
 10 Pd   -0.02056    0.02175   -0.02727
 11 Pd   -0.04610   -0.01359   -0.05696
 12 Pd    0.02863   -0.03787    0.05174
 13 Pd   -0.00025   -0.05115    0.10488
 14 Pd   -0.03027   -0.04934    0.04440
 15 Pd    0.01464    0.02287   -0.04481
 16 Pd   -0.01422   -0.09873   -0.02686
 17 Pd    0.00714    0.01200   -0.16135
 18 Pd    0.01554   -0.05633    0.02445
 19 Pd    0.02292   -0.03979    0.05843
 20 Au    0.01468    0.01324    0.08876
 21 Pd   -0.02486   -0.04659    0.01735
 22 Au   -0.09834    0.08148   -0.05238
 23 Pd   -0.01902    0.00468   -0.06927
 24 Pd    0.02387    0.02051    0.11280
 25 Au    0.06232   -0.05582    0.05294
 26 Au    0.03307   -0.00002   -0.03827
 27 Pd   -0.02927   -0.00339    0.01902
 28 Au    0.00649   -0.02153   -0.04190
 29 Pd   -0.01703    0.03898   -0.00567
 30 Pd   -0.08169   -0.03654    0.04054
 31 Pd    0.04174    0.04559   -0.01836
 32 Pd   -0.00394    0.01746    0.01432
 33 Pd   -0.01452    0.00505   -0.00437
 34 Pd    0.00731    0.03303   -0.08282
 35 Pd   -0.04763    0.04755   -0.01207
 36 Pd    0.03240    0.01922    0.08138
 37 Pd    0.03943   -0.00995    0.02079
 38 Au   -0.02014    0.04149   -0.02094
 39 Pd    0.00404    0.01643    0.05633
 40 Pd   -0.00367    0.01297   -0.17360
 41 Pd    0.05500    0.04653    0.01955
 42 Pd    0.05294    0.03128    0.02337
 43 Au   -0.01592   -0.00854    0.11280
 44 Pd   -0.01461    0.00973   -0.03302
 45 Pd    0.01282    0.03083   -0.03647
 46 Pd   -0.01944   -0.00080   -0.07566
 47 Pd    0.02283    0.03539   -0.09423

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283143    0.002129   10.100600    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.051242    2.213717   10.116967    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.637338    4.006245   10.746714    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.802915    1.840937   10.745418    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.288378    3.675871   11.603506    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.513135    1.485661   11.616778    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960393    3.306562   12.500398    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162359    1.121996   12.494405    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704702    2.922166   13.298935    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895076    0.734047   13.309718    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382536    2.580120   14.105435    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587832    0.374586   14.123078    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069784    2.205093   14.914241    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278907    0.022813   14.903283    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774558    1.849380   15.739612    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563915    4.026926   15.727642    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504367    1.468309   16.530164    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309665    3.634521   16.524558    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193547    1.111200   17.412440    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981399    3.302284   17.417623    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.850813    0.762960   18.270474    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685102    2.960830   18.163952    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.561042    0.412099   19.021437    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379792    2.592879   18.906632    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.850173    4.402072   10.100354    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.705022    6.586159    9.981993    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.162019    8.399418   10.739784    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.395686    6.217819   10.853889    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.864747    8.062217   11.555038    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041877    5.833329   11.609262    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556101    7.711033   12.493490    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742717    5.494520   12.484859    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293542    7.323025   13.278075    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494427    5.111031   13.283281    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.957827    6.952842   14.112476    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193861    4.752080   14.099626    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656006    6.591919   14.896620    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869113    4.393484   14.917278    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.386993    6.227307   15.731304    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173790    8.454555   15.730907    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.111880    5.840861   16.531269    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882618    8.039060   16.525376    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769742    5.457457   17.420916    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.577000    7.682323   17.515702    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485046    5.091758   18.181019    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.308227    7.318581   18.187237    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.165107    4.774961   18.891858    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.960661    6.943380   18.905913    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:06:46  -139.354718  -2.18
iter:   2 14:07:49  -139.739950  -2.89  -2.64
iter:   3 14:08:53  -139.411204  -3.20  -2.37
iter:   4 14:10:09  -139.203517  -3.71  -2.56
iter:   5 14:11:24  -139.187198c -4.20  -2.95
iter:   6 14:12:40  -139.184247c -4.47  -3.12
iter:   7 14:13:56  -139.183194c -4.60  -3.22
iter:   8 14:15:11  -139.183368c -4.67  -3.36
iter:   9 14:16:25  -139.182469c -5.12  -3.52
iter:  10 14:17:34  -139.181860c -5.11  -3.66
iter:  11 14:18:41  -139.182280c -5.61  -3.85
iter:  12 14:19:50  -139.181701c -5.80  -3.68
iter:  13 14:20:58  -139.181390c -6.05  -3.93
iter:  14 14:22:05  -139.181203c -6.10  -4.08c
iter:  15 14:23:15  -139.181208c -6.45  -4.22c
iter:  16 14:24:23  -139.181212c -6.80  -4.28c
iter:  17 14:25:31  -139.181245c -6.91  -4.35c
iter:  18 14:26:40  -139.181389c -6.99  -4.37c
iter:  19 14:27:49  -139.181319c -7.23  -4.29c
iter:  20 14:28:57  -139.181322c -7.52c -4.57c

Converged after 20 iterations.

Dipole moment: (-157.904986, -0.383565, 0.007786) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -244.464722
Potential:      +34.170636
External:        +0.000000
XC:             +76.043201
Entropy (-ST):   -2.692643
Local:           -3.584115
--------------------------
Free energy:   -140.527644
Extrapolated:  -139.181322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.42479    1.49614
  0   360     -0.41494    1.45812
  0   361     -0.39598    1.38006
  0   362     -0.37482    1.28615

  1   359     -0.34930    1.16523
  1   360     -0.34263    1.13263
  1   361     -0.32367    1.03857
  1   362     -0.31958    1.01815


Fermi level: -0.31595

No gap

Forces in eV/Ang:
  0 Pd   -0.00403   -0.00905    0.04032
  1 Pd    0.01846   -0.01159    0.02205
  2 Au   -0.02200   -0.00850   -0.02152
  3 Au   -0.00329   -0.02236   -0.00010
  4 Pd   -0.00952   -0.00257    0.05283
  5 Pd   -0.01828   -0.01058    0.03208
  6 Pd    0.01782    0.00916    0.06715
  7 Pd   -0.00760   -0.05226    0.08240
  8 Pd   -0.01871    0.01180   -0.03774
  9 Pd    0.01209   -0.01844   -0.05233
 10 Pd   -0.01279   -0.05076   -0.04011
 11 Pd   -0.02129   -0.00059   -0.05201
 12 Pd    0.03222   -0.02673    0.04147
 13 Pd   -0.01937   -0.02582    0.06878
 14 Pd    0.01996   -0.03145   -0.01398
 15 Pd    0.01750   -0.04772   -0.01813
 16 Pd   -0.01610   -0.02256   -0.03258
 17 Pd   -0.03482    0.00583   -0.06098
 18 Pd   -0.01710   -0.01566    0.00797
 19 Pd   -0.01438    0.00699    0.00157
 20 Au   -0.01428   -0.01087    0.04284
 21 Pd   -0.00232   -0.00586    0.00853
 22 Au   -0.02951    0.03093   -0.00669
 23 Pd   -0.00138   -0.01586   -0.02595
 24 Pd    0.01340    0.00400    0.00334
 25 Au    0.01361   -0.02176    0.02817
 26 Au    0.02205    0.01312    0.01260
 27 Pd   -0.00753    0.02384   -0.00111
 28 Au    0.02205   -0.02481   -0.02988
 29 Pd    0.01329    0.02450    0.03276
 30 Pd   -0.02408   -0.00758    0.04597
 31 Pd    0.04248    0.02885    0.03875
 32 Pd   -0.03208    0.03756    0.00377
 33 Pd   -0.03307    0.02394   -0.02488
 34 Pd    0.04659    0.03344   -0.05976
 35 Pd   -0.00912    0.01739   -0.08210
 36 Pd   -0.01226    0.01193    0.07896
 37 Pd    0.04338   -0.00297    0.01432
 38 Au   -0.01458    0.03062    0.01156
 39 Pd    0.05366   -0.01325    0.01318
 40 Pd    0.00383    0.02636   -0.09034
 41 Pd    0.00766    0.02309   -0.02029
 42 Pd    0.01017    0.03039   -0.02827
 43 Au   -0.02239    0.01150    0.05491
 44 Pd    0.00496    0.02977   -0.04319
 45 Pd   -0.00835    0.01133   -0.02824
 46 Pd   -0.00091   -0.00088   -0.03888
 47 Pd    0.01699    0.01669   -0.01466

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282074    0.000550   10.122385    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.050031    2.214168   10.138884    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.639418    4.002421   10.733143    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.804280    1.837436   10.737861    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286322    3.678310   11.606370    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.510839    1.487621   11.619336    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964724    3.306144   12.518741    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162182    1.116171   12.514486    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703517    2.921981   13.290152    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898253    0.730725   13.299273    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380226    2.576529   14.099352    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582857    0.374756   14.115614    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074283    2.201738   14.922454    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275762    0.019233   14.917451    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773500    1.845040   15.742422    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564484    4.021533   15.723278    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503624    1.460819   16.522348    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308847    3.632698   16.505347    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193414    1.107873   17.418793    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981610    3.302172   17.424835    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.845115    0.766041   18.288434    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682652    2.961224   18.161540    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.548935    0.425519   19.018649    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378514    2.594124   18.887155    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.850343    4.404518   10.117710    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.714557    6.579016    9.986301    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.166272    8.398445   10.732037    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.394505    6.218916   10.859123    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.865356    8.059532   11.539617    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.038743    5.835457   11.610151    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548227    7.709955   12.505296    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747990    5.499678   12.491604    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291367    7.328761   13.277901    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489820    5.111401   13.279044    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962100    6.957778   14.101333    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192987    4.754164   14.088252    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655585    6.594008   14.910194    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875524    4.391908   14.921278    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383352    6.233390   15.733976    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180576    8.456484   15.735829    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.116187    5.841679   16.508809    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887475    8.042442   16.521133    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773712    5.457951   17.423263    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.575588    7.681511   17.543712    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485167    5.092127   18.171020    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.310287    7.319841   18.180071    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.162684    4.776194   18.868270    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962591    6.944846   18.886840    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:30:38  -139.429950  -2.43
iter:   2 14:31:47  -139.403171  -2.91  -2.57
iter:   3 14:32:56  -139.333811c -3.47  -2.64
iter:   4 14:34:05  -139.212293c -3.98  -2.67
iter:   5 14:35:07  -139.204746c -4.41  -3.09
iter:   6 14:36:05  -139.203813c -4.74  -3.24
iter:   7 14:37:04  -139.202934c -4.96  -3.34
iter:   8 14:38:03  -139.202965c -4.91  -3.46
iter:   9 14:39:01  -139.203075c -5.46  -3.64
iter:  10 14:39:59  -139.203917c -5.57  -3.70
iter:  11 14:41:01  -139.202401c -5.58  -3.57
iter:  12 14:42:21  -139.202242c -5.84  -3.94
iter:  13 14:43:42  -139.202090c -6.31  -4.15c
iter:  14 14:44:57  -139.202038c -6.45  -4.22c
iter:  15 14:46:17  -139.201996c -6.67  -4.29c
iter:  16 14:47:34  -139.201957c -6.75  -4.37c
iter:  17 14:48:45  -139.201995c -7.09  -4.26c
iter:  18 14:49:52  -139.201995c -7.22  -4.45c
iter:  19 14:50:59  -139.201992c -7.44c -4.56c

Converged after 19 iterations.

Dipole moment: (-157.697495, -0.222896, 0.007226) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -242.512193
Potential:      +32.495607
External:        +0.000000
XC:             +75.733857
Entropy (-ST):   -2.684886
Local:           -3.576820
--------------------------
Free energy:   -140.544435
Extrapolated:  -139.201992

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.42699    1.49229
  0   360     -0.41754    1.45568
  0   361     -0.39733    1.37206
  0   362     -0.37801    1.28600

  1   359     -0.35249    1.16509
  1   360     -0.34583    1.13253
  1   361     -0.32675    1.03785
  1   362     -0.32179    1.01310


Fermi level: -0.31917

No gap

Forces in eV/Ang:
  0 Pd    0.00917    0.00251    0.01018
  1 Pd    0.01979   -0.01729    0.00648
  2 Au   -0.01494   -0.01717    0.01179
  3 Au   -0.00730    0.00812    0.00865
  4 Pd   -0.00485   -0.02575    0.04489
  5 Pd   -0.00410   -0.01757    0.01967
  6 Pd    0.00917    0.00465   -0.00667
  7 Pd   -0.00664   -0.02912    0.02323
  8 Pd   -0.01552    0.01586   -0.00947
  9 Pd    0.00050   -0.00275   -0.00680
 10 Pd   -0.01222   -0.04142   -0.01720
 11 Pd   -0.00696    0.00102   -0.02795
 12 Pd    0.02064   -0.02461    0.02210
 13 Pd   -0.01240   -0.01862    0.04626
 14 Pd    0.02594   -0.02214   -0.03025
 15 Pd    0.02285   -0.03878   -0.02789
 16 Pd   -0.02081   -0.00323   -0.01849
 17 Pd   -0.03307    0.01379   -0.02743
 18 Pd   -0.01367    0.00138   -0.00937
 19 Pd   -0.01445    0.00839   -0.03181
 20 Au   -0.02728   -0.00902   -0.00356
 21 Pd    0.00068    0.01653   -0.00169
 22 Au    0.00581   -0.00301    0.00787
 23 Pd    0.00179   -0.00304    0.00708
 24 Pd    0.01107   -0.01671   -0.01633
 25 Au   -0.00939   -0.00174    0.01630
 26 Au   -0.01455    0.01114    0.02970
 27 Pd    0.00684    0.02123   -0.00321
 28 Au    0.04330   -0.02816   -0.01343
 29 Pd    0.03075    0.01275    0.02948
 30 Pd   -0.00271   -0.00084    0.03816
 31 Pd    0.02610    0.00624    0.03140
 32 Pd   -0.02928    0.01729    0.02945
 33 Pd   -0.02434    0.02487    0.01623
 34 Pd    0.03543    0.01873   -0.03144
 35 Pd   -0.02049    0.02543   -0.02596
 36 Pd   -0.00323    0.00003    0.04811
 37 Pd    0.03058    0.00386    0.00538
 38 Au    0.00219   -0.00322   -0.03964
 39 Pd    0.04423   -0.01626   -0.02026
 40 Pd   -0.00595    0.02532   -0.03649
 41 Pd   -0.01017    0.02060   -0.01703
 42 Pd   -0.00949    0.01866   -0.04273
 43 Au   -0.03818    0.03632    0.01379
 44 Pd    0.00874    0.00749   -0.01782
 45 Pd    0.00671    0.00550   -0.00475
 46 Pd   -0.00076    0.00880   -0.01026
 47 Pd   -0.00335    0.00673    0.01323

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282837    0.000538   10.132016    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.051616    2.212329   10.148752    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.638879    3.998923   10.729926    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.803931    1.837092   10.736477    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284854    3.675935   11.612324    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.509454    1.486459   11.622284    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967496    3.305970   12.523817    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161861    1.111219   12.523836    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701494    2.923759   13.285235    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899472    0.729227   13.294056    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378038    2.571061   14.095352    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580284    0.374897   14.109601    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078023    2.198028   14.928090    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273203    0.015558   14.928722    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775870    1.840949   15.740807    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567570    4.015596   15.718376    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500809    1.457447   16.517679    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305037    3.633862   16.494740    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191910    1.106896   17.419873    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980281    3.303015   17.423338    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.839777    0.766577   18.294144    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681569    2.963588   18.159836    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.545029    0.430131   19.018395    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378266    2.594648   18.880479    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.851562    4.403344   10.122938    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.717167    6.576043    9.989808    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.166158    8.399443   10.733045    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.394949    6.221381   10.861108    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.870266    8.055755   11.532248    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041195    5.837751   11.613699    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544982    7.709373   12.514112    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752981    5.501814   12.497233    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287648    7.332710   13.281314    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485266    5.114008   13.279723    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967264    6.961586   14.093365    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190138    4.757827   14.082257    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655810    6.594639   14.921052    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.880933    4.391734   14.923714    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.382048    6.234864   15.730165    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.187917    8.455427   15.735339    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.116920    5.844541   16.496579    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888069    8.046501   16.518105    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773993    5.459831   17.419105    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.570622    7.685648   17.555591    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486292    5.092665   18.165120    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.312117    7.320745   18.176788    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.161591    4.777958   18.857736    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962582    6.945986   18.880795    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:52:37  -139.444543  -2.84
iter:   2 14:53:44  -139.512906  -2.92  -2.54
iter:   3 14:54:52  -139.536699c -3.40  -2.57
iter:   4 14:56:00  -139.214453c -3.94  -2.48
iter:   5 14:57:07  -139.211022c -4.86  -3.23
iter:   6 14:58:14  -139.209542c -4.92  -3.34
iter:   7 14:59:17  -139.209299c -5.46  -3.53
iter:   8 15:00:18  -139.209267c -5.31  -3.62
iter:   9 15:01:19  -139.209364c -5.94  -3.81
iter:  10 15:02:20  -139.209518c -5.98  -3.85
iter:  11 15:03:20  -139.209210c -6.09  -3.77
iter:  12 15:04:21  -139.208941c -6.12  -4.00
iter:  13 15:05:22  -139.208864c -6.61  -4.28c
iter:  14 15:06:24  -139.208821c -6.86  -4.38c
iter:  15 15:07:27  -139.208802c -6.84  -4.48c
iter:  16 15:08:33  -139.208838c -7.25  -4.53c
iter:  17 15:09:49  -139.208812c -7.60c -4.61c

Converged after 17 iterations.

Dipole moment: (-157.486338, -0.055109, 0.006677) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -241.190722
Potential:      +31.380665
External:        +0.000000
XC:             +75.516068
Entropy (-ST):   -2.683185
Local:           -3.573231
--------------------------
Free energy:   -140.550405
Extrapolated:  -139.208812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.42781    1.49058
  0   360     -0.41854    1.45461
  0   361     -0.39795    1.36925
  0   362     -0.37902    1.28481

  1   359     -0.35385    1.16552
  1   360     -0.34712    1.13262
  1   361     -0.32760    1.03577
  1   362     -0.32278    1.01169


Fermi level: -0.32044

No gap

Forces in eV/Ang:
  0 Pd    0.00137    0.00299   -0.00574
  1 Pd    0.00608   -0.00884   -0.00837
  2 Au    0.00805   -0.00180    0.02146
  3 Au    0.00352   -0.00905    0.00745
  4 Pd    0.00097   -0.01099    0.02344
  5 Pd   -0.00002   -0.01626   -0.00345
  6 Pd   -0.01058    0.00826   -0.00910
  7 Pd   -0.00411   -0.00371    0.00476
  8 Pd   -0.00832    0.00437    0.00564
  9 Pd    0.00009    0.00617    0.00627
 10 Pd    0.00377   -0.01622    0.00155
 11 Pd    0.00093   -0.00233   -0.00622
 12 Pd    0.00061   -0.00013   -0.01125
 13 Pd   -0.00001    0.00002    0.01520
 14 Pd    0.01141    0.00127   -0.02052
 15 Pd    0.00874   -0.01727   -0.01060
 16 Pd   -0.01209    0.01524    0.00836
 17 Pd   -0.00901   -0.00085    0.00255
 18 Pd   -0.00757    0.01178   -0.01138
 19 Pd   -0.00917    0.00429   -0.03446
 20 Au   -0.00676    0.00826   -0.01893
 21 Pd   -0.00581    0.00816   -0.00920
 22 Au   -0.00508   -0.00059    0.01553
 23 Pd    0.00192    0.00447    0.00881
 24 Pd    0.00513   -0.01057   -0.01759
 25 Au   -0.00162   -0.00147    0.00656
 26 Au    0.00216   -0.00250    0.03295
 27 Pd    0.00889   -0.00598    0.01187
 28 Au    0.01281    0.00062   -0.01384
 29 Pd    0.01647   -0.00137    0.01368
 30 Pd    0.01470    0.00080    0.01487
 31 Pd    0.00541   -0.01105    0.00740
 32 Pd   -0.00533    0.00170    0.01027
 33 Pd   -0.00436    0.00267    0.00265
 34 Pd    0.01575    0.00219   -0.00568
 35 Pd    0.00512   -0.00540   -0.00210
 36 Pd   -0.00328    0.00066    0.01373
 37 Pd   -0.00400   -0.00303   -0.01319
 38 Au    0.00273   -0.00199    0.00132
 39 Pd    0.00978   -0.00964   -0.02017
 40 Pd   -0.00360    0.01316    0.00491
 41 Pd   -0.01843    0.00683    0.00126
 42 Pd   -0.01092    0.00787   -0.02414
 43 Au   -0.00330    0.00710   -0.00089
 44 Pd   -0.00241    0.01502   -0.01195
 45 Pd   -0.01430    0.00147   -0.00987
 46 Pd    0.00147    0.00562   -0.00297
 47 Pd   -0.00551    0.00313    0.01010

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.923    31.923   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    122.599   122.599   1.3% ||
Hamiltonian:                                20.329     0.076   0.0% |
 Atomic:                                     6.603     5.464   0.1% |
  XC Correction:                             1.140     1.140   0.0% |
 Calculate atomic Hamiltonians:              8.984     8.984   0.1% |
 Communicate:                                0.005     0.005   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.042     0.042   0.0% |
 XC 3D grid:                                 4.617     4.617   0.0% |
LCAO initialization:                       121.544     0.320   0.0% |
 LCAO eigensolver:                           6.753     0.002   0.0% |
  Calculate projections:                     0.050     0.050   0.0% |
  DenseAtomicCorrection:                     0.046     0.046   0.0% |
  Distribute overlap matrix:                 0.460     0.460   0.0% |
  Orbital Layouts:                           0.574     0.574   0.0% |
  Potential matrix:                          5.560     5.560   0.1% |
  Sum over cells:                            0.061     0.061   0.0% |
 LCAO to grid:                             113.124   113.124   1.2% |
 Set positions (LCAO WFS):                   1.347     0.335   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.711     0.711   0.0% |
  ST tci:                                    0.238     0.238   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.790     0.790   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                9401.374   711.392   7.3% |--|
 Davidson:                                7464.587  1310.845  13.5% |----|
  Apply H:                                 771.698   758.191   7.8% |--|
   HMM T:                                   13.508    13.508   0.1% |
  Subspace diag:                          1296.929     0.039   0.0% |
   calc_h_matrix:                          980.654   203.039   2.1% ||
    Apply H:                               777.614   762.944   7.8% |--|
     HMM T:                                 14.670    14.670   0.2% |
   diagonalize:                             31.996    31.996   0.3% |
   rotate_psi:                             284.240   284.240   2.9% ||
  calc. matrices:                         2786.784  1238.920  12.7% |----|
   Apply H:                               1547.863  1521.193  15.6% |-----|
    HMM T:                                  26.670    26.670   0.3% |
  diagonalize:                             736.965   736.965   7.6% |--|
  rotate_psi:                              561.366   561.366   5.8% |-|
 Density:                                  759.798     0.007   0.0% |
  Atomic density matrices:                   2.960     2.960   0.0% |
  Mix:                                     282.749   282.749   2.9% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          473.966   473.959   4.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              440.958     1.950   0.0% |
  Atomic:                                  110.428    85.881   0.9% |
   XC Correction:                           24.547    24.547   0.3% |
  Calculate atomic Hamiltonians:           225.544   225.544   2.3% ||
  Communicate:                               0.202     0.202   0.0% |
  Poisson:                                   1.170     1.170   0.0% |
  XC 3D grid:                              101.664   101.664   1.0% |
 Orthonormalize:                            24.640     0.003   0.0% |
  calc_s_matrix:                             4.448     4.448   0.0% |
  inverse-cholesky:                          0.471     0.471   0.0% |
  projections:                              13.384    13.384   0.1% |
  rotate_psi_s:                              6.335     6.335   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      46.368    46.368   0.5% |
-------------------------------------------------------------------
Total:                                              9744.960 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 15:10:11 2023
