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

User:   lacmarco@node025.cluster
Date:   Fri Mar 24 07:16:41 2023
Arch:   x86_64
Pid:    75700
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: 223.99 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Au      Au     Au             
              Au      Au     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                PPd    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 Pd     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 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     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 Au     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 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 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 Au     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 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:20:04  -179.753132
iter:   2 07:21:10  -172.576881  -1.24  -1.20
iter:   3 07:22:17  -174.141541  -1.57  -1.25
iter:   4 07:23:24  -163.889861  -1.46  -1.24
iter:   5 07:24:31  -153.739924  -0.75  -1.30
iter:   6 07:25:39  -148.789789  -1.24  -1.56
iter:   7 07:26:46  -142.491871  -1.94  -1.76
iter:   8 07:27:53  -139.622820  -1.90  -1.83
iter:   9 07:29:00  -139.346664  -2.33  -1.94
iter:  10 07:30:06  -138.717980  -2.32  -2.04
iter:  11 07:31:14  -138.789942  -3.15  -2.17
iter:  12 07:32:19  -138.592144c -3.12  -2.14
iter:  13 07:33:23  -138.395132  -3.34  -2.19
iter:  14 07:34:32  -138.248179c -2.98  -2.26
iter:  15 07:35:40  -138.161700c -3.17  -2.44
iter:  16 07:36:49  -138.136585c -3.58  -2.57
iter:  17 07:37:57  -138.104588c -3.69  -2.67
iter:  18 07:39:04  -138.078427c -4.07  -2.82
iter:  19 07:40:11  -138.081153c -4.14  -2.97
iter:  20 07:41:16  -138.079040c -4.63  -3.05
iter:  21 07:42:14  -138.074659c -4.69  -3.14
iter:  22 07:43:06  -138.074079c -5.29  -3.32
iter:  23 07:43:58  -138.072248c -5.33  -3.40
iter:  24 07:44:51  -138.072073c -5.71  -3.65
iter:  25 07:45:44  -138.072154c -5.99  -3.75
iter:  26 07:46:37  -138.071200c -5.94  -3.86
iter:  27 07:47:30  -138.072237c -6.19  -3.81
iter:  28 07:48:22  -138.072003c -6.74  -3.97
iter:  29 07:49:17  -138.071629c -6.52  -4.09c
iter:  30 07:50:26  -138.071725c -6.84  -4.20c
iter:  31 07:51:35  -138.071784c -7.15  -4.31c
iter:  32 07:52:44  -138.071527c -7.24  -4.35c
iter:  33 07:53:52  -138.071857c -7.39  -4.34c
iter:  34 07:55:00  -138.071838c -7.50c -4.47c

Converged after 34 iterations.

Dipole moment: (-157.819979, -0.790660, -0.119234) |e|*Ang

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

Kinetic:       -234.702404
Potential:      +30.237950
External:        +0.000000
XC:             +71.136801
Entropy (-ST):   -2.632464
Local:           -3.427953
--------------------------
Free energy:   -139.388069
Extrapolated:  -138.071838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40969    1.50446
  0   358     -0.39234    1.43703
  0   359     -0.37691    1.37258
  0   360     -0.34284    1.21754

  1   357     -0.33918    1.20002
  1   358     -0.32680    1.13990
  1   359     -0.30557    1.03467
  1   360     -0.28412    0.92758


Fermi level: -0.29863

No gap

Forces in eV/Ang:
  0 Pd    0.03351    0.06128    0.45105
  1 Pd   -0.05841   -0.05101    0.45279
  2 Pd   -0.04687    0.01315    0.09626
  3 Au    0.09130   -0.07252   -0.36873
  4 Pd    0.01757   -0.12654   -0.18649
  5 Pd    0.11548   -0.00331   -0.19696
  6 Pd   -0.17721    0.14306    0.03466
  7 Pd   -0.09367    0.07240   -0.01272
  8 Pd    0.12601    0.04043    0.22006
  9 Pd   -0.02020   -0.13688    0.22050
 10 Pd   -0.05882   -0.07843   -0.14237
 11 Pd    0.00902   -0.00610    0.07427
 12 Pd    0.16562   -0.03061   -0.39068
 13 Pd   -0.12961    0.06109   -0.34209
 14 Pd   -0.03954    0.03085   -0.08748
 15 Pd   -0.23868   -0.13980   -0.20311
 16 Pd   -0.18929   -0.15615   -0.30667
 17 Au    0.01061   -0.12243   -0.11055
 18 Au    0.31212   -0.35821    0.55214
 19 Pd    0.31940   -0.26169    0.25929
 20 Pd   -0.06696    0.16921   -0.12315
 21 Pd   -0.17793    0.03460   -0.12307
 22 Au   -0.03048    0.02646    0.12996
 23 Au   -0.13591    0.09647    0.37867
 24 Pd    0.03858    0.06403    0.45358
 25 Pd   -0.05601   -0.04795    0.45003
 26 Pd   -0.01944    0.04635    0.09620
 27 Au    0.08168   -0.06608   -0.35780
 28 Pd    0.02565   -0.11541   -0.19846
 29 Pd    0.12447    0.00608   -0.18654
 30 Pd   -0.19731    0.15901    0.01184
 31 Pd   -0.08951    0.07420   -0.01445
 32 Pd    0.15883    0.11326    0.03276
 33 Pd   -0.08132   -0.18251    0.03186
 34 Pd    0.06610    0.07216   -0.13941
 35 Pd    0.11764   -0.09445   -0.34259
 36 Pd   -0.08733    0.11135   -0.34132
 37 Pd    0.06457   -0.15431   -0.39109
 38 Au   -0.31601    0.25693   -0.15499
 39 Pd    0.09117    0.26107   -0.20266
 40 Au    0.12601    0.01659   -0.11080
 41 Pd    0.12110    0.21937   -0.30606
 42 Au    0.41585   -0.23096    0.55403
 43 Pd    0.09750   -0.08168    0.19982
 44 Pd   -0.09256    0.13267    0.13205
 45 Pd   -0.14478    0.06896    0.13049
 46 Pd   -0.05670    0.05055   -0.03907
 47 Au   -0.12332    0.11488    0.38021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284237    0.006128   10.045105    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070231    2.193544   10.045279    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583420    4.032164   10.829013    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.802051    1.824952   10.782513    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282643    3.651755   11.620125    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497248    1.465433   11.619077    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955944    3.312274   12.461625    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169112    1.106563   12.456888    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703114    2.935570   13.299552    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893307    0.719194   13.299596    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377410    2.557242   14.082696    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589009    0.365831   14.104360    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.092635    2.195584   14.877251    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267925    0.006109   14.882111    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788967    1.835289   15.726959    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564238    4.016869   15.715395    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.466770    1.450149   16.524426    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.281947    3.652165   16.544038    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.209691    1.063501   17.429693    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005605    3.271798   17.400408    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888631    0.749802   18.181552    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672721    2.934987   18.181559    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.585058    0.369086   19.026248    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.369702    2.574733   19.051120    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875116    4.403693   10.045358    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660843    6.591140   10.045003    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176535    8.432774   10.829007    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.391460    6.222886   10.783607    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.873823    8.050157   11.618928    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.088519    5.863661   11.620119    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544307    7.711159   12.459343    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759901    5.504032   12.456715    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296769    7.340142   13.280822    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.477568    5.111921   13.280732    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.980275    6.969592   14.082992    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190243    4.754286   14.062675    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657711    6.607070   14.882188    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877715    4.381859   14.877211    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.351692    6.255187   15.720207    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.187596    8.454246   15.715440    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.088673    5.864713   16.544013    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883368    8.083636   16.524487    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.810436    5.473517   17.429883    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573788    7.687090   17.394462    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476444    5.143439   18.207072    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266408    7.335713   18.206916    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.172809    4.768786   19.009346    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.961333    6.973864   19.051274    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:56:53  -156.355351  -1.37
iter:   2 07:58:08  -219.295813  -0.85  -1.62
iter:   3 07:59:23  -146.411060  -1.59  -1.31
iter:   4 08:00:39  -139.235714  -2.07  -1.89
iter:   5 08:01:54  -138.568391  -2.61  -2.29
iter:   6 08:03:10  -138.473953  -3.36  -2.49
iter:   7 08:04:26  -138.432166c -3.37  -2.61
iter:   8 08:05:35  -138.459611c -3.62  -2.74
iter:   9 08:06:42  -138.403261c -4.04  -2.70
iter:  10 08:07:43  -138.388101c -4.58  -2.89
iter:  11 08:08:48  -138.382731c -4.65  -3.00
iter:  12 08:09:52  -138.379382c -4.47  -3.11
iter:  13 08:10:56  -138.379386c -4.94  -3.22
iter:  14 08:12:00  -138.378993c -5.23  -3.34
iter:  15 08:13:05  -138.384814c -4.95  -3.33
iter:  16 08:14:09  -138.377738c -5.43  -3.41
iter:  17 08:15:13  -138.377703c -5.33  -3.55
iter:  18 08:16:17  -138.377703c -5.98  -3.81
iter:  19 08:17:21  -138.378078c -6.19  -3.95
iter:  20 08:18:25  -138.377699c -6.48  -4.00c
iter:  21 08:19:31  -138.378426c -6.24  -4.09c
iter:  22 08:20:36  -138.377494c -6.64  -4.09c
iter:  23 08:21:41  -138.377917c -6.80  -4.17c
iter:  24 08:22:45  -138.377914c -7.03  -4.33c
iter:  25 08:23:50  -138.377857c -7.29  -4.39c
iter:  26 08:24:46  -138.377656c -7.19  -4.49c
iter:  27 08:25:42  -138.377865c -7.54c -4.64c

Converged after 27 iterations.

Dipole moment: (-155.688336, -1.587302, -0.119210) |e|*Ang

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

Kinetic:       -243.840927
Potential:      +38.069820
External:        +0.000000
XC:             +72.131922
Entropy (-ST):   -2.624274
Local:           -3.426542
--------------------------
Free energy:   -139.690002
Extrapolated:  -138.377865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40990    1.48365
  0   358     -0.39206    1.41244
  0   359     -0.37811    1.35294
  0   360     -0.35168    1.23231

  1   357     -0.34363    1.19393
  1   358     -0.33246    1.13962
  1   359     -0.30833    1.01991
  1   360     -0.29039    0.93032


Fermi level: -0.30435

No gap

Forces in eV/Ang:
  0 Pd    0.02379    0.00729    0.27252
  1 Pd   -0.00501   -0.02354    0.27298
  2 Pd   -0.00514   -0.02787    0.09637
  3 Au    0.07448   -0.06078   -0.05896
  4 Pd   -0.07236    0.01371   -0.16100
  5 Pd   -0.07052    0.04322   -0.12671
  6 Pd    0.06094   -0.05149   -0.06722
  7 Pd   -0.01204    0.01441    0.04987
  8 Pd   -0.02505   -0.12144   -0.12745
  9 Pd    0.11052    0.04492   -0.12666
 10 Pd    0.01558   -0.00557   -0.08639
 11 Pd   -0.06097    0.04874   -0.16006
 12 Pd   -0.04599   -0.00488   -0.01368
 13 Pd   -0.00724    0.12983   -0.04546
 14 Pd   -0.03302    0.02620   -0.06472
 15 Pd   -0.02704    0.01821   -0.01264
 16 Pd    0.11044   -0.02731    0.04105
 17 Au    0.04130   -0.13670   -0.02634
 18 Au   -0.10657    0.03064    0.19551
 19 Pd    0.01661   -0.01363    0.03388
 20 Pd    0.13269   -0.04576   -0.02791
 21 Pd    0.07268   -0.11676   -0.02830
 22 Au   -0.04114    0.03484   -0.00623
 23 Au   -0.12056    0.06125    0.03702
 24 Pd    0.02144    0.00705    0.27306
 25 Pd   -0.00435   -0.02694    0.27133
 26 Pd    0.02676    0.01157    0.09679
 27 Au    0.07231   -0.05854   -0.08889
 28 Pd   -0.05761    0.05858   -0.12720
 29 Pd   -0.02982    0.06703   -0.16067
 30 Pd    0.00307   -0.00451   -0.00566
 31 Pd   -0.01734    0.00652    0.04889
 32 Pd    0.00127   -0.04714   -0.10324
 33 Pd    0.04474    0.00545   -0.10302
 34 Pd    0.00999   -0.01375   -0.08627
 35 Pd   -0.05946    0.04904   -0.08928
 36 Pd   -0.12933   -0.02010   -0.04617
 37 Pd   -0.00326    0.04626   -0.01339
 38 Au   -0.00517    0.00448   -0.04192
 39 Pd   -0.02321    0.02250   -0.01323
 40 Au    0.14545   -0.01146   -0.02564
 41 Pd    0.05298   -0.09986    0.04071
 42 Au   -0.05072    0.09758    0.19809
 43 Pd   -0.04698    0.03839    0.09866
 44 Pd    0.11112   -0.02621    0.02722
 45 Pd    0.04973   -0.09880    0.02591
 46 Pd   -0.04443    0.03905   -0.13185
 47 Au   -0.08360    0.10835    0.03816

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287854    0.008417   10.088085    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068281    2.189553   10.088354    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581721    4.029142   10.842747    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.813057    1.816017   10.766936    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274411    3.650461   11.596585    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491503    1.470516   11.599389    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959116    3.309439   12.454403    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165505    1.109959   12.462547    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703041    2.922008   13.289432    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906034    0.721388   13.289580    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377908    2.554761   14.069086    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581939    0.371508   14.086971    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090979    2.194292   14.866572    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264059    0.023024   14.868762    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784109    1.839132   15.717206    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.555483    4.015807   15.709183    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475572    1.443273   16.522225    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.287124    3.633009   16.538334    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.204195    1.058865   17.465821    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014984    3.264112   17.410457    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902922    0.748257   18.175368    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677278    2.921849   18.175331    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.579441    0.373859   19.028514    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.352161    2.584279   19.064308    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878570    4.406018   10.088461    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659027    6.586813   10.087818    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179280    8.435228   10.842790    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.401985    6.214368   10.764710    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867540    8.054479   11.599146    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.087841    5.871805   11.596618    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540105    7.714302   12.458942    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755758    5.506529   12.462217    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300599    7.337137   13.269256    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481026    5.108346   13.269171    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982998    6.969621   14.069465    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185868    4.757953   14.044082    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.640248    6.607249   14.868773    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878820    4.383810   14.866556    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.343757    6.261671   15.711614    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186936    8.462977   15.709168    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.108955    5.863729   16.538386    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892497    8.076793   16.522260    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.814011    5.479819   17.466361    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570437    7.689782   17.410868    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487567    5.143382   18.213379    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.268992    7.325515   18.213030    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.166191    4.774618   18.992700    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.948497    6.989460   19.064634    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:27:04  -146.358315  -1.83
iter:   2 08:28:00  -183.104496  -1.18  -1.81
iter:   3 08:28:56  -142.921208  -1.86  -1.46
iter:   4 08:30:04  -138.950252  -2.38  -2.03
iter:   5 08:31:19  -138.565225  -2.99  -2.47
iter:   6 08:32:34  -138.508000  -3.52  -2.70
iter:   7 08:33:49  -138.511592c -4.07  -2.89
iter:   8 08:35:01  -138.481217c -4.18  -2.88
iter:   9 08:36:08  -138.481159c -4.45  -3.08
iter:  10 08:37:15  -138.478783c -4.91  -3.16
iter:  11 08:38:20  -138.475848c -4.99  -3.25
iter:  12 08:39:27  -138.475081c -4.98  -3.45
iter:  13 08:40:31  -138.477762c -5.46  -3.41
iter:  14 08:41:35  -138.474025c -5.48  -3.55
iter:  15 08:42:41  -138.474076c -5.88  -3.46
iter:  16 08:43:55  -138.473594c -6.08  -3.62
iter:  17 08:45:14  -138.473324c -5.96  -3.62
iter:  18 08:46:33  -138.473491c -6.07  -3.74
iter:  19 08:47:52  -138.475946c -5.63  -3.92
iter:  20 08:49:10  -138.473597c -6.23  -3.79
iter:  21 08:50:24  -138.474195c -6.83  -4.11c
iter:  22 08:51:34  -138.474062c -7.24  -4.39c
iter:  23 08:52:49  -138.474106c -7.49c -4.44c

Converged after 23 iterations.

Dipole moment: (-158.366741, -2.753230, -0.119637) |e|*Ang

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

Kinetic:       -243.222400
Potential:      +37.381785
External:        +0.000000
XC:             +72.098259
Entropy (-ST):   -2.613277
Local:           -3.425111
--------------------------
Free energy:   -139.780745
Extrapolated:  -138.474106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41386    1.47106
  0   358     -0.39832    1.40847
  0   359     -0.38302    1.34280
  0   360     -0.35977    1.23645

  1   357     -0.35117    1.19544
  1   358     -0.33784    1.13063
  1   359     -0.31339    1.00911
  1   360     -0.29831    0.93380


Fermi level: -0.31157

No gap

Forces in eV/Ang:
  0 Pd    0.02314   -0.02084    0.09055
  1 Pd    0.02138   -0.01942    0.06795
  2 Pd    0.00857   -0.01731    0.01440
  3 Au    0.02990   -0.02580   -0.07973
  4 Pd   -0.03749    0.02904   -0.08878
  5 Pd   -0.03924    0.02113   -0.07997
  6 Pd    0.03146   -0.02669    0.06655
  7 Pd    0.00675    0.01040    0.11876
  8 Pd   -0.03063   -0.02686   -0.08980
  9 Pd    0.01901    0.03388   -0.09012
 10 Pd   -0.02429    0.05943   -0.05249
 11 Pd   -0.01751    0.01385   -0.07858
 12 Pd   -0.02501    0.02279    0.06175
 13 Pd    0.00851   -0.00171    0.07282
 14 Pd    0.01714   -0.01406   -0.03470
 15 Pd    0.02440    0.06117    0.03201
 16 Pd    0.05798   -0.00149    0.01990
 17 Au    0.03542    0.00838   -0.04876
 18 Au   -0.03639    0.02342    0.10061
 19 Pd   -0.03402    0.02802   -0.02024
 20 Pd    0.02625   -0.05070   -0.03814
 21 Pd    0.05675   -0.01316   -0.03760
 22 Au   -0.00119    0.00285    0.01377
 23 Au   -0.05890    0.05257    0.01062
 24 Pd    0.02201   -0.01901    0.06781
 25 Pd    0.02404   -0.02001    0.08930
 26 Pd    0.01724   -0.00536    0.01489
 27 Au    0.03343   -0.02798   -0.06107
 28 Pd   -0.02992    0.03304   -0.08034
 29 Pd   -0.03662    0.02940   -0.08834
 30 Pd    0.03559   -0.03056    0.08706
 31 Pd   -0.01045   -0.01100    0.11848
 32 Pd   -0.03613   -0.02420   -0.04155
 33 Pd    0.01573    0.03892   -0.04107
 34 Pd   -0.06251    0.01191   -0.05330
 35 Pd   -0.03726    0.03093   -0.00639
 36 Pd    0.00339   -0.00860    0.07297
 37 Pd   -0.02711    0.01904    0.06170
 38 Au    0.03686   -0.02963    0.01463
 39 Pd   -0.05511   -0.03673    0.03207
 40 Au    0.00151   -0.03446   -0.04871
 41 Pd    0.01461   -0.05473    0.02018
 42 Au   -0.02948    0.03101    0.10282
 43 Pd    0.00520   -0.00346    0.02231
 44 Pd    0.05232   -0.02678   -0.05438
 45 Pd    0.03832   -0.04288   -0.05505
 46 Pd    0.00384   -0.00073   -0.09629
 47 Au   -0.06154    0.04989    0.01142

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292560    0.006672   10.117579    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070224    2.185086   10.114575    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581986    4.026006   10.849457    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.821302    1.809119   10.746864    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267066    3.652866   11.575412    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485711    1.474845   11.580343    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962373    3.306551   12.462796    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164459    1.113213   12.481243    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700057    2.915173   13.276395    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911752    0.725247   13.276528    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373751    2.561916   14.056253    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577714    0.374884   14.071999    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088907    2.196945   14.868229    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262769    0.027733   14.871969    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784935    1.838400   15.708615    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.553982    4.022825   15.709867    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483982    1.439442   16.520873    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.293744    3.627975   16.528408    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.201273    1.056795   17.496311    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.016208    3.263130   17.413141    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909526    0.742483   18.166728    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684586    2.917061   18.166761    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.577496    0.375788   19.032680    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.337488    2.595551   19.073757    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883132    4.404584   10.114677    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661424    6.582213   10.117075    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182260    8.435616   10.849582    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.410510    6.207332   10.746683    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861891    8.059006   11.580005    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083808    5.878226   11.575519    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541886    7.712531   12.471770    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752103    5.506438   12.480811    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298180    7.334210   13.260669    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483211    5.110951   13.260645    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975301    6.972255   14.056571    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180735    4.762262   14.034345    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.635330    6.607385   14.871995    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875899    4.385217   14.868208    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.343350    6.262058   15.709736    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179787    8.462934   15.709850    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.115765    5.858625   16.528484    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898389    8.069715   16.520950    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.815627    5.483138   17.497288    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571550    7.688953   17.420663    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496899    5.141047   18.208570    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273504    7.317514   18.208058    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.164416    4.776579   18.973935    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.934762    7.002071   19.074263    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:54:37  -140.307905  -2.23
iter:   2 08:55:50  -154.868726  -1.78  -2.13
iter:   3 08:57:04  -139.653038  -2.36  -1.70
iter:   4 08:58:17  -138.575812  -2.92  -2.30
iter:   5 08:59:31  -138.529916  -3.55  -2.86
iter:   6 09:00:44  -138.522664c -4.44  -3.07
iter:   7 09:01:58  -138.517757c -4.52  -3.15
iter:   8 09:03:11  -138.516040c -4.59  -3.30
iter:   9 09:04:25  -138.517927c -5.26  -3.47
iter:  10 09:05:39  -138.514912c -5.31  -3.50
iter:  11 09:06:53  -138.516015c -5.67  -3.50
iter:  12 09:08:06  -138.514949c -5.44  -3.72
iter:  13 09:09:19  -138.514761c -5.96  -3.83
iter:  14 09:10:24  -138.514677c -6.04  -3.91
iter:  15 09:11:29  -138.514457c -6.26  -4.09c
iter:  16 09:12:29  -138.515196c -6.43  -4.21c
iter:  17 09:13:29  -138.514554c -7.00  -4.14c
iter:  18 09:14:33  -138.514857c -7.00  -4.27c
iter:  19 09:15:35  -138.514940c -7.12  -4.35c
iter:  20 09:16:38  -138.514852c -7.15  -4.41c
iter:  21 09:17:41  -138.514834c -7.44c -4.56c

Converged after 21 iterations.

Dipole moment: (-159.975262, -3.046872, -0.116438) |e|*Ang

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

Kinetic:       -243.311578
Potential:      +37.456203
External:        +0.000000
XC:             +72.042326
Entropy (-ST):   -2.603060
Local:           -3.400255
--------------------------
Free energy:   -139.816364
Extrapolated:  -138.514834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41759    1.46428
  0   358     -0.40302    1.40523
  0   359     -0.38779    1.33970
  0   360     -0.36405    1.23079

  1   357     -0.35658    1.19516
  1   358     -0.34181    1.12320
  1   359     -0.31695    0.99956
  1   360     -0.30271    0.92849


Fermi level: -0.31704

No gap

Forces in eV/Ang:
  0 Pd    0.02566   -0.03678    0.00380
  1 Pd    0.03545   -0.01818   -0.02196
  2 Pd   -0.00128    0.00956   -0.04188
  3 Au   -0.01200    0.00820   -0.08286
  4 Pd    0.01890    0.00741   -0.01609
  5 Pd    0.01729   -0.02340   -0.01959
  6 Pd   -0.00391    0.00230    0.05981
  7 Pd   -0.01093    0.01130    0.07318
  8 Pd   -0.02078    0.03741   -0.00381
  9 Pd   -0.04058    0.01334   -0.00370
 10 Pd   -0.03904    0.03135    0.00015
 11 Pd    0.01405   -0.01188    0.00367
 12 Pd   -0.00442   -0.01201    0.09343
 13 Pd   -0.00139   -0.01086    0.11079
 14 Pd    0.03277   -0.02653   -0.02117
 15 Pd    0.00527    0.02087   -0.00306
 16 Pd    0.01640    0.01394    0.00306
 17 Au   -0.01406   -0.01591   -0.02241
 18 Au   -0.02425    0.04570    0.03296
 19 Pd   -0.00076    0.00166   -0.03621
 20 Pd    0.00087   -0.00197   -0.04465
 21 Pd    0.00383    0.00057   -0.04410
 22 Au    0.01911   -0.01333   -0.00027
 23 Au    0.00230    0.01930   -0.02016
 24 Pd    0.02382   -0.03243   -0.02242
 25 Pd    0.04064   -0.01914    0.00369
 26 Pd   -0.01190   -0.00288   -0.04181
 27 Au   -0.00682    0.00392   -0.04256
 28 Pd    0.02571   -0.01343   -0.02003
 29 Pd   -0.00389   -0.02107   -0.01623
 30 Pd    0.01885   -0.01705    0.06811
 31 Pd   -0.01379    0.00730    0.07302
 32 Pd   -0.04385    0.00455    0.00191
 33 Pd   -0.01343    0.04210    0.00210
 34 Pd   -0.03833    0.03179   -0.00048
 35 Pd   -0.01316    0.01056   -0.01998
 36 Pd    0.01008    0.00307    0.11119
 37 Pd    0.01023    0.00565    0.09366
 38 Au    0.02576   -0.02072   -0.01060
 39 Pd   -0.01933   -0.00935   -0.00340
 40 Au    0.01472    0.01849   -0.02251
 41 Pd   -0.00992   -0.01810    0.00328
 42 Au   -0.04872    0.01526    0.03453
 43 Pd    0.00896   -0.00618   -0.00666
 44 Pd    0.00135   -0.01042   -0.05600
 45 Pd    0.01181    0.00181   -0.05606
 46 Pd    0.03400   -0.02551   -0.03467
 47 Au   -0.01617   -0.00347   -0.01963

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297488    0.001726   10.130260    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075084    2.181140   10.123084    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581665    4.026178   10.847156    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.823003    1.807487   10.729086    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266881    3.654179   11.565445    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.486051    1.473384   11.570833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962826    3.305980   12.471997    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162311    1.115918   12.496029    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696714    2.917010   13.271827    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909158    0.728043   13.271982    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367608    2.567465   14.051545    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577782    0.374748   14.067040    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087805    2.195875   14.879377    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261745    0.029277   14.885545    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788887    1.835174   15.702627    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.553170    4.027057   15.708804    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488937    1.439454   16.520412    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.294096    3.622564   16.522317    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.197118    1.061428   17.512446    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.017683    3.262062   17.410359    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912682    0.740794   18.157990    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687201    2.914632   18.158107    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.578903    0.375041   19.034041    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.332206    2.601952   19.075194    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887771    4.400290   10.123130    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667090    6.578077   10.129663    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181710    8.435632   10.847315    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.412900    6.205156   10.734351    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863225    8.058710   11.570402    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082346    5.877912   11.565556    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544171    7.710338   12.483835    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748880    5.507695   12.495534    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292393    7.333878   13.257627    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482276    5.116559   13.257643    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968718    6.977138   14.051776    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177403    4.764998   14.027073    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.633550    6.607945   14.885622    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876683    4.386356   14.879388    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.345497    6.260360   15.706854    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175501    8.462848   15.708738    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.121583    5.859684   16.522393    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899613    8.065100   16.520527    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.810433    5.486379   17.513774    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572749    7.688136   17.424105    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.500449    5.139227   18.200829    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276295    7.314780   18.200246    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.167683    4.774380   18.962989    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.927794    7.006467   19.075832    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:19:11  -138.629494  -2.72
iter:   2 09:20:13  -140.121585  -2.91  -2.69
iter:   3 09:21:17  -138.555050  -3.30  -2.18
iter:   4 09:22:19  -138.534147  -4.14  -3.09
iter:   5 09:23:22  -138.533056c -4.74  -3.30
iter:   6 09:24:24  -138.532508c -4.90  -3.38
iter:   7 09:25:25  -138.532593c -5.06  -3.52
iter:   8 09:26:28  -138.533481c -5.38  -3.68
iter:   9 09:27:30  -138.531914c -5.65  -3.80
iter:  10 09:28:33  -138.533548c -5.72  -3.68
iter:  11 09:29:36  -138.532413c -5.98  -3.91
iter:  12 09:30:39  -138.532750c -6.29  -4.09c
iter:  13 09:31:41  -138.532491c -6.64  -4.12c
iter:  14 09:32:43  -138.532386c -6.70  -4.25c
iter:  15 09:33:45  -138.532077c -6.59  -4.39c
iter:  16 09:34:48  -138.532475c -7.26  -4.48c
iter:  17 09:35:51  -138.532124c -7.34  -4.46c
iter:  18 09:36:53  -138.532254c -7.66c -4.58c

Converged after 18 iterations.

Dipole moment: (-159.993224, -2.898925, -0.110485) |e|*Ang

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

Kinetic:       -243.018816
Potential:      +37.157684
External:        +0.000000
XC:             +72.014702
Entropy (-ST):   -2.598937
Local:           -3.386355
--------------------------
Free energy:   -139.831723
Extrapolated:  -138.532254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42011    1.46113
  0   358     -0.40653    1.40603
  0   359     -0.39132    1.34064
  0   360     -0.36665    1.22741

  1   357     -0.35942    1.19285
  1   358     -0.34454    1.12029
  1   359     -0.31895    0.99296
  1   360     -0.30491    0.92288


Fermi level: -0.32036

No gap

Forces in eV/Ang:
  0 Pd    0.01599   -0.01835    0.00012
  1 Pd    0.01419   -0.01183   -0.01151
  2 Pd    0.00777   -0.00498   -0.01143
  3 Au    0.00662   -0.00723   -0.02143
  4 Pd    0.01435   -0.00408    0.00718
  5 Pd    0.00657   -0.01261    0.00513
  6 Pd   -0.00297    0.00200    0.03881
  7 Pd   -0.01226    0.00901    0.03046
  8 Pd   -0.01026    0.02481   -0.02033
  9 Pd   -0.02619    0.00552   -0.02051
 10 Pd   -0.02739    0.01285   -0.00729
 11 Pd    0.01045   -0.00861    0.00550
 12 Pd    0.00460    0.00164    0.04553
 13 Pd   -0.00509   -0.00834    0.06569
 14 Pd    0.02946   -0.02364   -0.02428
 15 Pd   -0.00187    0.00893   -0.00477
 16 Pd   -0.02555    0.00363    0.00589
 17 Au   -0.01054    0.03199   -0.01327
 18 Au    0.00651    0.01031    0.02405
 19 Pd    0.00290   -0.00120   -0.02371
 20 Pd   -0.00768    0.00726   -0.03247
 21 Pd   -0.00740    0.00690   -0.03199
 22 Au    0.01697   -0.01195   -0.01571
 23 Au    0.00937    0.00713   -0.01123
 24 Pd    0.01334   -0.01268   -0.01183
 25 Pd    0.02061   -0.01358    0.00003
 26 Pd    0.00475   -0.00864   -0.01149
 27 Au    0.00410   -0.00506   -0.00579
 28 Pd    0.01273   -0.00487    0.00461
 29 Pd    0.00630   -0.01429    0.00681
 30 Pd    0.00520   -0.00502    0.04792
 31 Pd   -0.01194    0.00909    0.03050
 32 Pd   -0.02117    0.01742   -0.01432
 33 Pd   -0.02141    0.01738   -0.01447
 34 Pd   -0.01821    0.02384   -0.00774
 35 Pd    0.00811   -0.00684   -0.00446
 36 Pd    0.00653    0.00580    0.06633
 37 Pd   -0.00141   -0.00581    0.04547
 38 Au    0.02661   -0.02129   -0.00963
 39 Pd   -0.00892    0.00040   -0.00514
 40 Au   -0.03234    0.00521   -0.01346
 41 Pd   -0.00818    0.02510    0.00654
 42 Au   -0.00795   -0.00725    0.02512
 43 Pd    0.01240   -0.00913    0.00478
 44 Pd   -0.01506    0.00443   -0.04494
 45 Pd   -0.00601    0.01487   -0.04512
 46 Pd    0.02980   -0.02226   -0.02485
 47 Au   -0.00282   -0.00786   -0.01100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303470   -0.003866   10.143074    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079925    2.176362   10.131539    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582884    4.024638   10.846089    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.826946    1.803809   10.713795    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267729    3.654303   11.557756    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.486027    1.471455   11.563600    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963354    3.305333   12.483510    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158744    1.119410   12.510968    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692867    2.920214   13.263287    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905132    0.731098   13.263425    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.359470    2.572998   14.045400    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578538    0.374064   14.062318    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087601    2.195967   14.892189    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259966    0.030507   14.903033    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795724    1.829651   15.693643    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.551703    4.031468   15.707175    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488433    1.439151   16.521216    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.293622    3.623838   16.515544    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.195346    1.064978   17.530569    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.019570    3.260795   17.405806    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914855    0.740358   18.146665    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688493    2.913000   18.146911    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.581903    0.373176   19.032350    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.328284    2.608266   19.075812    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893104    4.396066   10.131503    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673531    6.572842   10.142376    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183003    8.434277   10.846269    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.416677    6.201656   10.724243    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864819    8.058773   11.563015    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082177    5.876711   11.557814    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546146    7.708375   12.499485    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744521    5.510062   12.510428    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285879    7.336189   13.251472    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478598    5.122365   13.251487    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961714    6.983917   14.045507    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176287    4.765898   14.020475    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.631830    6.609185   14.903244    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876425    4.386282   14.892205    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.350851    6.256101   15.702949    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170938    8.463434   15.707014    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.120748    5.860338   16.515594    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900115    8.065990   16.521470    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.806866    5.487667   17.532331    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575296    7.686317   17.429053    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.501514    5.138827   18.189034    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.277346    7.314311   18.188349    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.173807    4.770066   18.949771    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.921435    7.009862   19.076587    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:38:26  -138.667949  -2.61
iter:   2 09:39:28  -140.573095  -2.80  -2.65
iter:   3 09:40:32  -138.563271  -3.20  -2.12
iter:   4 09:41:35  -138.544137  -4.01  -3.06
iter:   5 09:42:35  -138.542610c -4.62  -3.20
iter:   6 09:43:29  -138.542900c -4.78  -3.33
iter:   7 09:44:24  -138.542300c -5.00  -3.51
iter:   8 09:45:19  -138.544039c -5.30  -3.63
iter:   9 09:46:14  -138.542036c -5.58  -3.70
iter:  10 09:47:10  -138.542505c -5.57  -3.76
iter:  11 09:48:22  -138.541948c -5.93  -3.96
iter:  12 09:49:36  -138.542359c -6.31  -4.11c
iter:  13 09:50:51  -138.541760c -6.54  -4.08c
iter:  14 09:52:06  -138.542164c -6.68  -4.26c
iter:  15 09:53:21  -138.541771c -6.52  -4.26c
iter:  16 09:54:36  -138.541963c -7.17  -4.48c
iter:  17 09:55:50  -138.541781c -7.27  -4.55c
iter:  18 09:57:05  -138.541858c -7.53c -4.59c

Converged after 18 iterations.

Dipole moment: (-159.867538, -2.566950, -0.105207) |e|*Ang

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

Kinetic:       -242.266441
Potential:      +36.496494
External:        +0.000000
XC:             +71.912220
Entropy (-ST):   -2.594574
Local:           -3.386843
--------------------------
Free energy:   -139.839145
Extrapolated:  -138.541858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42346    1.46100
  0   358     -0.41061    1.40892
  0   359     -0.39521    1.34286
  0   360     -0.36836    1.21942

  1   357     -0.36248    1.19129
  1   358     -0.34739    1.11769
  1   359     -0.32113    0.98694
  1   360     -0.30724    0.91765


Fermi level: -0.32375

No gap

Forces in eV/Ang:
  0 Pd    0.00336   -0.00662   -0.00340
  1 Pd    0.00410   -0.00496   -0.00399
  2 Pd    0.01039   -0.01029   -0.01123
  3 Au    0.00750   -0.00735    0.01185
  4 Pd    0.01534   -0.01507    0.02311
  5 Pd    0.01231   -0.01474    0.01991
  6 Pd   -0.00318    0.00213   -0.00413
  7 Pd   -0.01303    0.00372   -0.00359
  8 Pd   -0.00490    0.00903    0.00448
  9 Pd   -0.00973    0.00331    0.00436
 10 Pd   -0.00948   -0.00555    0.01655
 11 Pd    0.00059   -0.00081    0.01310
 12 Pd    0.00191   -0.00525    0.00355
 13 Pd   -0.00178    0.00178    0.02050
 14 Pd    0.00384   -0.00256   -0.03134
 15 Pd   -0.01082   -0.00828   -0.02287
 16 Pd   -0.01268    0.01638   -0.00109
 17 Au   -0.02194   -0.00456   -0.00260
 18 Au    0.00045    0.01380   -0.00099
 19 Pd    0.00803   -0.00552   -0.01057
 20 Pd    0.00024    0.01312   -0.00306
 21 Pd   -0.01173   -0.00201   -0.00295
 22 Au    0.00523   -0.00232   -0.00537
 23 Au    0.00921   -0.00100   -0.01040
 24 Pd    0.00472   -0.00428   -0.00421
 25 Pd    0.00614   -0.00355   -0.00327
 26 Pd    0.01065   -0.01002   -0.01147
 27 Au    0.00909   -0.00859    0.01220
 28 Pd    0.01628   -0.01033    0.01966
 29 Pd    0.01689   -0.01290    0.02265
 30 Pd   -0.01357    0.01042    0.00536
 31 Pd   -0.00668    0.01151   -0.00349
 32 Pd   -0.00018    0.01317    0.00536
 33 Pd   -0.01318   -0.00224    0.00548
 34 Pd    0.00340    0.01020    0.01634
 35 Pd    0.00777   -0.00669   -0.00408
 36 Pd   -0.00288    0.00068    0.02087
 37 Pd    0.00501   -0.00137    0.00354
 38 Au   -0.00796    0.00678   -0.04058
 39 Pd    0.00651    0.01297   -0.02330
 40 Au    0.00045    0.02340   -0.00270
 41 Pd   -0.01802    0.00975   -0.00106
 42 Au   -0.01272   -0.00211   -0.00057
 43 Pd    0.00770   -0.00541    0.00442
 44 Pd   -0.00811    0.00436   -0.00446
 45 Pd   -0.00454    0.00804   -0.00472
 46 Pd    0.01264   -0.00846    0.00568
 47 Au    0.00450   -0.00651   -0.01033

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    30.226    30.226   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    119.284   119.284   1.2% |
Hamiltonian:                                23.473     0.105   0.0% |
 Atomic:                                     6.412     5.240   0.1% |
  XC Correction:                             1.172     1.172   0.0% |
 Calculate atomic Hamiltonians:             11.522    11.522   0.1% |
 Communicate:                                0.105     0.105   0.0% |
 Initialize Hamiltonian:                     0.015     0.015   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 5.261     5.261   0.1% |
LCAO initialization:                       116.154     0.443   0.0% |
 LCAO eigensolver:                           6.595     0.002   0.0% |
  Calculate projections:                     0.059     0.059   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.489     0.489   0.0% |
  Potential matrix:                          5.921     5.921   0.1% |
  Sum over cells:                            0.071     0.071   0.0% |
 LCAO to grid:                             107.027   107.027   1.1% |
 Set positions (LCAO WFS):                   2.088     0.957   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.724     0.724   0.0% |
  ST tci:                                    0.348     0.348   0.0% |
  mktci:                                     0.057     0.057   0.0% |
PWDescriptor:                                0.779     0.779   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                9309.845   644.926   6.7% |--|
 Davidson:                                7476.398  1350.134  14.0% |-----|
  Apply H:                                 776.094   760.249   7.9% |--|
   HMM T:                                   15.845    15.845   0.2% |
  Subspace diag:                          1305.268     0.035   0.0% |
   calc_h_matrix:                          988.559   212.043   2.2% ||
    Apply H:                               776.516   759.927   7.9% |--|
     HMM T:                                 16.589    16.589   0.2% |
   diagonalize:                             25.523    25.523   0.3% |
   rotate_psi:                             291.151   291.151   3.0% ||
  calc. matrices:                         2820.369  1276.835  13.2% |----|
   Apply H:                               1543.534  1511.917  15.7% |-----|
    HMM T:                                  31.617    31.617   0.3% |
  diagonalize:                             680.299   680.299   7.1% |--|
  rotate_psi:                              544.234   544.234   5.6% |-|
 Density:                                  764.186     0.007   0.0% |
  Atomic density matrices:                   1.529     1.529   0.0% |
  Mix:                                     302.973   302.973   3.1% ||
  Multipole moments:                         0.098     0.098   0.0% |
  Pseudo density:                          459.579   459.573   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              399.019     2.020   0.0% |
  Atomic:                                   39.251    16.553   0.2% |
   XC Correction:                           22.698    22.698   0.2% |
  Calculate atomic Hamiltonians:           250.232   250.232   2.6% ||
  Communicate:                               0.932     0.932   0.0% |
  Poisson:                                   1.098     1.098   0.0% |
  XC 3D grid:                              105.487   105.487   1.1% |
 Orthonormalize:                            25.316     0.003   0.0% |
  calc_s_matrix:                             4.581     4.581   0.0% |
  inverse-cholesky:                          0.301     0.301   0.0% |
  projections:                              13.787    13.787   0.1% |
  rotate_psi_s:                              6.644     6.644   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      46.865    46.865   0.5% |
-------------------------------------------------------------------
Total:                                              9646.658 100.0%

Memory usage: 1.32 GiB
Date: Fri Mar 24 09:57:28 2023
