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

User:   lacmarco@node046.cluster
Date:   Thu Mar 23 00:18:49 2023
Arch:   x86_64
Pid:    73653
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: -10760468.648328

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.18 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 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: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Au        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Au      Pd     Pd             
              Pd      Au     Au                   
        Au             Pd             Au          
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 Au     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 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 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 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 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 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     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 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:22:32  -178.176173
iter:   2 00:23:52  -166.033404  -1.28  -1.20
iter:   3 00:25:08  -158.394892  -1.60  -1.27
iter:   4 00:26:24  -143.402962  -0.62  -1.32
iter:   5 00:27:40  -145.274842  -1.67  -1.70
iter:   6 00:28:55  -142.637458  -1.90  -1.72
iter:   7 00:29:54  -139.306063  -2.09  -1.79
iter:   8 00:30:51  -138.524552  -2.73  -1.98
iter:   9 00:31:48  -138.047799  -2.61  -2.02
iter:  10 00:32:45  -137.909941  -2.77  -2.12
iter:  11 00:33:42  -137.676223  -2.93  -2.19
iter:  12 00:34:45  -137.489963  -3.08  -2.29
iter:  13 00:35:46  -137.310865  -3.02  -2.39
iter:  14 00:37:10  -137.289831c -3.64  -2.60
iter:  15 00:38:34  -137.277418c -3.93  -2.65
iter:  16 00:39:58  -137.267514c -4.17  -2.77
iter:  17 00:41:21  -137.298762c -4.00  -2.80
iter:  18 00:42:46  -137.272939c -4.25  -2.78
iter:  19 00:44:10  -137.256152c -4.54  -2.88
iter:  20 00:45:33  -137.255295c -5.04  -3.14
iter:  21 00:47:19  -137.254787c -4.90  -3.22
iter:  22 00:48:48  -137.254631c -5.25  -3.31
iter:  23 00:50:11  -137.255363c -5.43  -3.42
iter:  24 00:51:35  -137.254286c -5.71  -3.44
iter:  25 00:53:01  -137.253519c -5.77  -3.50
iter:  26 00:54:25  -137.253159c -5.62  -3.69
iter:  27 00:55:40  -137.252879c -6.04  -3.87
iter:  28 00:56:58  -137.252986c -6.25  -3.97
iter:  29 00:58:16  -137.252933c -6.79  -4.00c
iter:  30 00:59:34  -137.252867c -6.70  -4.05c
iter:  31 01:00:52  -137.252816c -6.76  -3.99
iter:  32 01:02:11  -137.252789c -6.88  -4.25c
iter:  33 01:03:28  -137.252733c -7.12  -4.39c
iter:  34 01:04:46  -137.252778c -7.55c -4.48c

Converged after 34 iterations.

Dipole moment: (-156.696654, 0.476065, -0.051940) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -226.240504
Potential:      +27.622690
External:        +0.000000
XC:             +65.877906
Entropy (-ST):   -2.575632
Local:           -3.225055
--------------------------
Free energy:   -138.540594
Extrapolated:  -137.252778

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41382    1.53132
  0   355     -0.39654    1.46650
  0   356     -0.38792    1.43210
  0   357     -0.33710    1.20541

  1   354     -0.35098    1.27083
  1   355     -0.33509    1.19575
  1   356     -0.32752    1.15910
  1   357     -0.30041    1.02493


Fermi level: -0.29543

No gap

Forces in eV/Ang:
  0 Pd    0.10756    0.15251    0.39007
  1 Pd    0.00293   -0.12223    0.32793
  2 Pd   -0.01600   -0.23388    0.11928
  3 Pd    0.08470    0.16171   -0.12396
  4 Pd   -0.13066   -0.06187   -0.23204
  5 Pd    0.08572    0.23135   -0.22213
  6 Au   -0.12775    0.26092   -0.17431
  7 Pd   -0.30173    0.01512   -0.28926
  8 Pd    0.32067    0.11872    0.08511
  9 Au    0.05716   -0.01714   -0.02277
 10 Pd   -0.03032    0.21102   -0.12924
 11 Pd    0.01222    0.02473    0.05719
 12 Pd   -0.09743    0.32239    0.13020
 13 Au   -0.01011    0.02418   -0.47025
 14 Pd   -0.04808    0.28099    0.07090
 15 Pd   -0.12380    0.16510   -0.08248
 16 Au   -0.06022    0.42232   -0.02860
 17 Pd    0.09659    0.01376   -0.09435
 18 Pd    0.28563    0.18518    0.48872
 19 Pd    0.14627   -0.10788    0.13610
 20 Pd   -0.10040    0.05350   -0.03470
 21 Pd   -0.12326    0.24268   -0.09268
 22 Au   -0.23024   -0.01338    0.33515
 23 Pd    0.01591    0.14521   -0.21887
 24 Pd    0.05456   -0.05243    0.29020
 25 Au   -0.06097   -0.11163   -0.18306
 26 Pd   -0.16110    0.05108   -0.09374
 27 Au    0.31607   -0.10361   -0.32021
 28 Au   -0.03275    0.00697   -0.63431
 29 Pd   -0.09179   -0.01638   -0.24421
 30 Pd   -0.00904    0.17128    0.10758
 31 Pd   -0.01194   -0.07605    0.12744
 32 Pd    0.03418   -0.25957   -0.05169
 33 Pd   -0.00415   -0.17501    0.23392
 34 Pd    0.12361   -0.30634    0.20461
 35 Pd   -0.08371    0.06091    0.17439
 36 Pd   -0.17522   -0.25545   -0.23661
 37 Pd    0.05152    0.08468    0.08779
 38 Pd   -0.00872   -0.35280   -0.11829
 39 Au    0.13960   -0.07213    0.28426
 40 Pd    0.17568   -0.11327   -0.03823
 41 Pd   -0.12496   -0.26942   -0.06516
 42 Pd   -0.01035   -0.18175    0.17429
 43 Au    0.16958   -0.47211    0.79769
 44 Pd   -0.10296   -0.08569   -0.10716
 45 Pd    0.06364    0.03638    0.04824
 46 Au   -0.01789    0.00504    0.00501
 47 Pd   -0.04341    0.00750   -0.33252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291642    0.015251   10.039007    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076365    2.186422   10.032793    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586507    4.007461   10.831315    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801391    1.848375   10.806991    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267820    3.658221   11.615569    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494271    1.488898   11.616560    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.960890    3.324059   12.440728    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148306    1.100834   12.429234    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.722580    2.943399   13.286057    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901044    0.731167   13.275269    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380260    2.586188   14.084009    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589329    0.368914   14.102652    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066329    2.230884   14.929339    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279875    0.002418   14.869295    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788113    1.860303   15.742796    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575726    4.047359   15.727458    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.479677    1.507996   16.552233    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290545    3.665784   16.545658    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207042    1.117840   17.423352    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988292    3.287179   17.388089    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885288    0.738232   18.190396    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678188    2.955794   18.184599    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.565083    0.365103   19.046768    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384884    2.579607   18.991366    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876714    4.392047   10.029020    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.660348    6.584772    9.981694    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162369    8.433247   10.810013    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.414900    6.219133   10.787366    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.867983    8.062395   11.575342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066893    5.861415   11.614352    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.563134    7.712386   12.468918    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767657    5.489008   12.470904    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284303    7.302860   13.272378    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485284    5.112671   13.300938    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.986026    6.931742   14.117394    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170108    4.769821   14.114372    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.648922    6.570390   14.892659    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876410    4.405759   14.925098    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382420    6.194214   15.723878    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.192439    8.420926   15.764132    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093640    5.851726   16.551270    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.858762    8.034756   16.548577    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.767817    5.478438   17.391908    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.580995    7.648047   17.454249    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475404    5.121603   18.183150    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287250    7.332455   18.198690    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.176690    4.764235   19.013754    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.969324    6.963126   18.980000    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:06:41  -141.651964  -1.45
iter:   2 01:07:59  -141.044891  -1.99  -1.97
iter:   3 01:09:19  -142.643626  -2.13  -1.97
iter:   4 01:10:40  -138.029307  -2.69  -1.92
iter:   5 01:11:59  -137.702425  -3.12  -2.40
iter:   6 01:13:19  -137.620221  -3.40  -2.58
iter:   7 01:14:39  -137.584545c -3.45  -2.69
iter:   8 01:15:56  -137.574540c -3.74  -2.82
iter:   9 01:17:13  -137.567224c -4.50  -2.95
iter:  10 01:18:29  -137.562931c -4.60  -3.01
iter:  11 01:19:57  -137.560806c -4.70  -3.11
iter:  12 01:21:18  -137.559082c -4.68  -3.20
iter:  13 01:22:39  -137.559190c -5.22  -3.36
iter:  14 01:23:58  -137.560214c -5.29  -3.44
iter:  15 01:25:17  -137.561891c -5.37  -3.49
iter:  16 01:26:28  -137.558530c -5.29  -3.36
iter:  17 01:27:51  -137.558347c -5.75  -3.75
iter:  18 01:29:10  -137.558082c -6.08  -3.88
iter:  19 01:30:27  -137.558016c -6.36  -3.95
iter:  20 01:31:45  -137.557997c -6.50  -4.04c
iter:  21 01:33:04  -137.557922c -6.54  -4.07c
iter:  22 01:34:16  -137.557865c -6.75  -3.98
iter:  23 01:35:17  -137.557849c -7.03  -4.20c
iter:  24 01:36:17  -137.557802c -7.25  -4.26c
iter:  25 01:37:18  -137.557827c -7.09  -4.30c
iter:  26 01:38:19  -137.557847c -7.34  -4.40c
iter:  27 01:39:29  -137.557826c -7.34  -4.49c
iter:  28 01:40:56  -137.557861c -7.62c -4.34c

Converged after 28 iterations.

Dipole moment: (-158.460716, -0.765394, -0.049787) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -237.739780
Potential:      +37.607034
External:        +0.000000
XC:             +67.042822
Entropy (-ST):   -2.571406
Local:           -3.182234
--------------------------
Free energy:   -138.843564
Extrapolated:  -137.557861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41489    1.50757
  0   355     -0.39873    1.44519
  0   356     -0.39099    1.41360
  0   357     -0.34413    1.20282

  1   354     -0.35691    1.26324
  1   355     -0.34039    1.18481
  1   356     -0.33167    1.14241
  1   357     -0.30697    1.01986


Fermi level: -0.30300

No gap

Forces in eV/Ang:
  0 Pd   -0.00630    0.00817    0.17341
  1 Pd    0.02288   -0.06548    0.12350
  2 Pd    0.02589    0.00064    0.04603
  3 Pd    0.04137    0.05487   -0.00717
  4 Pd   -0.09012    0.04525   -0.15976
  5 Pd   -0.05667    0.06927   -0.15012
  6 Au   -0.06386    0.00399    0.16197
  7 Pd    0.00510    0.09308    0.01049
  8 Pd    0.00642   -0.02011    0.03079
  9 Au   -0.02212    0.00116   -0.00223
 10 Pd    0.04700    0.06601   -0.06121
 11 Pd   -0.08184   -0.01621   -0.02536
 12 Pd   -0.02230    0.03492   -0.01467
 13 Au    0.03711   -0.01177    0.25475
 14 Pd   -0.04722    0.07906   -0.03650
 15 Pd   -0.06656    0.09941   -0.00297
 16 Au    0.09112   -0.18218    0.05180
 17 Pd    0.09236    0.02138   -0.00282
 18 Pd   -0.00483    0.00166    0.18851
 19 Pd    0.04638   -0.00931    0.16697
 20 Pd    0.03912    0.06869    0.05982
 21 Pd   -0.05870    0.07878    0.03386
 22 Au   -0.13915    0.08153    0.02506
 23 Pd   -0.03816    0.08029   -0.11798
 24 Pd    0.06651   -0.00652    0.11150
 25 Au    0.12230   -0.12059   -0.02074
 26 Pd   -0.02463    0.03935   -0.02502
 27 Au   -0.02719   -0.10138   -0.18960
 28 Au   -0.04530    0.03267   -0.30266
 29 Pd   -0.02430    0.06145   -0.13374
 30 Pd   -0.09428   -0.09452   -0.14267
 31 Pd    0.02183    0.06472   -0.02770
 32 Pd    0.07514   -0.10321   -0.02026
 33 Pd    0.03815    0.03996   -0.08522
 34 Pd    0.01127   -0.04417   -0.11114
 35 Pd    0.01890    0.01553   -0.03180
 36 Pd    0.03026    0.02878    0.04605
 37 Pd   -0.01601   -0.06347    0.01490
 38 Pd   -0.05076    0.02048    0.00380
 39 Au   -0.12443    0.02613   -0.05291
 40 Pd    0.03434   -0.17234    0.03347
 41 Pd    0.24121   -0.01185    0.02468
 42 Pd   -0.01675   -0.08289    0.12694
 43 Au   -0.00416    0.07976    0.23111
 44 Pd    0.01692   -0.15393   -0.02462
 45 Pd    0.04264   -0.04155    0.03963
 46 Au   -0.01205    0.00828   -0.03810
 47 Pd   -0.03928   -0.00258   -0.18868

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293394    0.019735   10.068311    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079108    2.175937   10.054823    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589164    4.002125   10.839457    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808188    1.858533   10.803284    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254258    3.662081   11.591518    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489627    1.502352   11.593865    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.950467    3.330563   12.455636    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141921    1.112069   12.423767    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.730751    2.943794   13.291627    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899780    0.730906   13.274481    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385055    2.598790   14.073861    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580041    0.367590   14.101010    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061468    2.242426   14.930636    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.283981    0.001601   14.888205    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781479    1.876049   15.740168    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565079    4.062804   15.725203    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.488940    1.496464   16.557628    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303581    3.668603   16.543146    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213087    1.122320   17.456704    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997100    3.283595   17.410763    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887540    0.747502   18.196588    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668472    2.970622   18.186414    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.543484    0.374328   19.057453    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380790    2.592356   18.972505    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885754    4.390071   10.048774    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.673239    6.568087    9.975033    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.155761    8.439030   10.804918    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.419034    6.204880   10.757786    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.861928    8.066377   11.525272    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061929    5.868222   11.593062    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551899    7.705296   12.454724    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769934    5.494816   12.470614    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293881    7.284784   13.268812    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489649    5.113294   13.296386    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.990204    6.919488   14.109132    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170382    4.773047   14.114688    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.648406    6.567845   14.892569    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875731    4.400295   14.928872    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376283    6.188446   15.721585    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.181118    8.422312   15.764522    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101721    5.828953   16.554299    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884078    8.027137   16.549955    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765619    5.464540   17.410785    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.584432    7.646450   17.499732    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475000    5.101619   18.177791    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.293709    7.328438   18.204441    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.174866    4.765319   19.009414    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963726    6.962997   18.950242    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:43:04  -139.374947  -1.93
iter:   2 01:44:31  -138.445834  -2.23  -2.14
iter:   3 01:45:59  -138.025854  -2.91  -2.36
iter:   4 01:47:26  -138.116024  -3.24  -2.43
iter:   5 01:48:53  -137.676991  -3.75  -2.38
iter:   6 01:50:19  -137.658822  -4.02  -2.92
iter:   7 01:51:46  -137.651471c -4.24  -3.02
iter:   8 01:53:14  -137.649647c -4.41  -3.14
iter:   9 01:54:41  -137.649134c -4.97  -3.25
iter:  10 01:56:02  -137.662326c -4.87  -3.34
iter:  11 01:57:19  -137.649793c -4.96  -3.11
iter:  12 01:58:41  -137.648113c -5.38  -3.48
iter:  13 02:00:01  -137.648012c -5.59  -3.62
iter:  14 02:01:22  -137.647814c -5.99  -3.72
iter:  15 02:02:43  -137.647688c -6.01  -3.83
iter:  16 02:04:02  -137.647934c -5.98  -3.98
iter:  17 02:05:19  -137.647636c -6.26  -3.83
iter:  18 02:06:37  -137.647467c -6.57  -4.15c
iter:  19 02:07:54  -137.647499c -6.99  -4.26c
iter:  20 02:09:10  -137.647481c -7.05  -4.33c
iter:  21 02:10:28  -137.647478c -7.15  -4.44c
iter:  22 02:11:44  -137.647462c -7.35  -4.54c
iter:  23 02:13:02  -137.647494c -7.69c -4.50c

Converged after 23 iterations.

Dipole moment: (-157.804971, -0.955553, -0.049174) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -239.900151
Potential:      +39.278620
External:        +0.000000
XC:             +67.480027
Entropy (-ST):   -2.563390
Local:           -3.224294
--------------------------
Free energy:   -138.929189
Extrapolated:  -137.647494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41680    1.48726
  0   355     -0.40321    1.43372
  0   356     -0.39537    1.40136
  0   357     -0.34909    1.19149

  1   354     -0.36144    1.25021
  1   355     -0.34480    1.17073
  1   356     -0.33621    1.12877
  1   357     -0.31276    1.01222


Fermi level: -0.31031

No gap

Forces in eV/Ang:
  0 Pd   -0.03683   -0.04433    0.01787
  1 Pd    0.04202    0.01256    0.02431
  2 Pd    0.00309    0.04850   -0.01035
  3 Pd   -0.01658    0.01402    0.04215
  4 Pd    0.01089    0.04256   -0.10152
  5 Pd   -0.06355   -0.03621   -0.04918
  6 Au   -0.00808    0.00827    0.10327
  7 Pd    0.00015   -0.00510    0.21717
  8 Pd   -0.06704   -0.02501   -0.00027
  9 Au   -0.01536   -0.03507   -0.03299
 10 Pd    0.01119   -0.04350    0.01946
 11 Pd    0.00452   -0.02498   -0.08100
 12 Pd   -0.01255   -0.07819    0.03569
 13 Au   -0.02784   -0.02551    0.09246
 14 Pd    0.00655   -0.06002    0.00535
 15 Pd    0.03751   -0.05654    0.01974
 16 Au    0.01257   -0.06921   -0.02041
 17 Pd    0.00426   -0.03798   -0.02994
 18 Pd   -0.00998   -0.02918    0.08976
 19 Pd   -0.01639   -0.02162    0.12509
 20 Pd    0.03479    0.01725   -0.00525
 21 Pd    0.01732   -0.04823    0.03372
 22 Au   -0.08093    0.10619    0.00749
 23 Pd   -0.05634    0.01810   -0.02160
 24 Pd    0.02704   -0.00989    0.05376
 25 Au    0.10299   -0.08617   -0.04686
 26 Pd    0.00746   -0.00564    0.00837
 27 Au   -0.02643   -0.01381   -0.12319
 28 Au   -0.02270    0.04097   -0.15790
 29 Pd    0.00987    0.02484   -0.09338
 30 Pd   -0.02438   -0.01185    0.01334
 31 Pd   -0.00938    0.05026   -0.02164
 32 Pd   -0.03160    0.03531   -0.04874
 33 Pd    0.02152    0.08517   -0.11241
 34 Pd   -0.01553    0.06195   -0.09181
 35 Pd    0.01509    0.01638   -0.07530
 36 Pd    0.05996    0.09160    0.07944
 37 Pd   -0.01114   -0.01454    0.00540
 38 Pd   -0.02618    0.09318    0.06649
 39 Au    0.04826   -0.01525   -0.00796
 40 Pd    0.00078   -0.00013   -0.06026
 41 Pd    0.07647    0.02811   -0.03961
 42 Pd    0.01553    0.01938    0.07265
 43 Au    0.00113    0.04693    0.13461
 44 Pd    0.02064   -0.03322   -0.01477
 45 Pd    0.01103   -0.03318   -0.00945
 46 Au   -0.00373   -0.00421    0.01779
 47 Pd   -0.01917    0.00865   -0.07297

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290062    0.016839   10.085757    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086029    2.172550   10.069853    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590377    4.004386   10.842277    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809261    1.865976   10.806475    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249434    3.668752   11.565995    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479994    1.504712   11.576291    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.944143    3.336996   12.473550    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136254    1.115571   12.449040    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727881    2.941758   13.294550    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897810    0.725696   13.269311    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388013    2.599592   14.071486    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577467    0.363885   14.089689    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056860    2.239226   14.937575    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281438   -0.002004   14.902720    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779469    1.876450   15.740768    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565119    4.062284   15.726236    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.493365    1.487333   16.556386    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309961    3.664442   16.536979    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217070    1.121915   17.486808    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999614    3.278057   17.438021    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892109    0.753864   18.197692    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666020    2.971916   18.190763    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.521756    0.392409   19.066117    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371584    2.601120   18.960220    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893420    4.387381   10.066696    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.691659    6.548725    9.964000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.152619    8.440896   10.803205    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.420361    6.196644   10.726238    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.856191    8.073641   11.477945    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060495    5.873977   11.569540    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544328    7.703001   12.452690    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769303    5.503111   12.468901    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293279    7.280316   13.260105    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494197    5.123512   13.281589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.990917    6.920332   14.095563    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171659    4.777192   14.106189    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654672    6.576920   14.901034    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874501    4.397236   14.931974    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370298    6.195490   15.728766    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.185381    8.419862   15.766735    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106714    5.819458   16.546501    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.902532    8.025313   16.544159    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766892    5.460214   17.429743    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.587732    7.647165   17.543972    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476596    5.088794   18.172584    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.298299    7.322740   18.205728    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.173485    4.765176   19.010405    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958531    6.964249   18.925544    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:14:51  -138.613881  -2.18
iter:   2 02:15:50  -138.498222  -2.38  -2.24
iter:   3 02:16:49  -138.048160  -3.07  -2.37
iter:   4 02:17:48  -137.744885  -3.64  -2.46
iter:   5 02:18:47  -137.709033c -4.25  -2.86
iter:   6 02:20:06  -137.700487c -4.21  -3.04
iter:   7 02:21:27  -137.697586c -4.65  -3.16
iter:   8 02:22:49  -137.696532c -4.86  -3.29
iter:   9 02:24:11  -137.696236c -5.11  -3.38
iter:  10 02:25:32  -137.698254c -5.07  -3.53
iter:  11 02:26:54  -137.695937c -5.47  -3.45
iter:  12 02:28:15  -137.695622c -5.96  -3.74
iter:  13 02:29:37  -137.695527c -6.08  -3.86
iter:  14 02:30:58  -137.695375c -5.94  -3.97
iter:  15 02:32:20  -137.695309c -6.37  -4.15c
iter:  16 02:33:42  -137.695280c -6.74  -4.21c
iter:  17 02:35:04  -137.695262c -6.97  -4.24c
iter:  18 02:36:26  -137.695309c -6.71  -4.31c
iter:  19 02:37:38  -137.695244c -7.24  -4.41c
iter:  20 02:38:57  -137.695281c -7.44c -4.42c

Converged after 20 iterations.

Dipole moment: (-157.595975, -0.633967, -0.048325) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -242.449739
Potential:      +41.316462
External:        +0.000000
XC:             +67.927218
Entropy (-ST):   -2.553881
Local:           -3.212281
--------------------------
Free energy:   -138.972221
Extrapolated:  -137.695281

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42219    1.47833
  0   355     -0.41007    1.43028
  0   356     -0.40129    1.39383
  0   357     -0.35306    1.17343

  1   354     -0.36671    1.23875
  1   355     -0.35122    1.16450
  1   356     -0.34139    1.11633
  1   357     -0.31822    1.00097


Fermi level: -0.31802

No gap

Forces in eV/Ang:
  0 Pd   -0.00839   -0.01759   -0.01026
  1 Pd    0.01889    0.02010    0.03127
  2 Pd   -0.00598    0.00850   -0.02094
  3 Pd   -0.05365    0.00357    0.03992
  4 Pd    0.06027   -0.03485   -0.00329
  5 Pd    0.00536   -0.04472    0.03876
  6 Au    0.00221   -0.01381    0.01668
  7 Pd   -0.01105   -0.01655    0.09013
  8 Pd   -0.03881    0.01109    0.00325
  9 Au    0.00386   -0.02537   -0.00987
 10 Pd   -0.04708   -0.01616   -0.00647
 11 Pd    0.01529   -0.00549   -0.08204
 12 Pd    0.02913   -0.08671    0.08603
 13 Au   -0.01039   -0.03640    0.07393
 14 Pd    0.02553   -0.08180   -0.00122
 15 Pd    0.05238   -0.05377   -0.02908
 16 Au   -0.01771   -0.03243   -0.03107
 17 Pd   -0.02023   -0.01280   -0.02337
 18 Pd   -0.01453   -0.05271   -0.00301
 19 Pd   -0.03834    0.01092    0.02272
 20 Pd   -0.01263   -0.04001   -0.02547
 21 Pd    0.03321   -0.05842    0.00721
 22 Au   -0.00731    0.05216   -0.00822
 23 Pd   -0.03081   -0.02891    0.04142
 24 Pd   -0.01304   -0.01395   -0.00475
 25 Au    0.02456   -0.00941   -0.03292
 26 Pd   -0.03080   -0.00955    0.00883
 27 Au    0.02615    0.05739   -0.05123
 28 Au    0.05129   -0.02509   -0.06004
 29 Pd    0.01681    0.00548   -0.02800
 30 Pd   -0.01019    0.01884    0.03507
 31 Pd   -0.01579    0.05754    0.02185
 32 Pd   -0.06453    0.06886   -0.03133
 33 Pd   -0.00498    0.02651   -0.01134
 34 Pd    0.00611    0.06778   -0.06836
 35 Pd   -0.03931    0.02174   -0.04127
 36 Pd    0.02135    0.00242    0.05401
 37 Pd    0.02901    0.03450    0.04407
 38 Pd    0.01228    0.04192    0.01785
 39 Au    0.05556   -0.01877   -0.01076
 40 Pd   -0.01521    0.04075   -0.07531
 41 Pd   -0.00042    0.03021   -0.04396
 42 Pd    0.02941    0.04563   -0.01944
 43 Au   -0.03294    0.04896    0.07055
 44 Pd    0.01901    0.05202   -0.00243
 45 Pd    0.00086   -0.01209   -0.01597
 46 Au   -0.00374   -0.00575    0.00906
 47 Pd    0.00131    0.02634    0.00957

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288546    0.014657   10.092846    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090413    2.172774   10.080672    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590268    4.005093   10.841459    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803597    1.869671   10.811748    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254086    3.666257   11.556239    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477901    1.501555   11.573939    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.941412    3.337682   12.481861    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132513    1.115915   12.465330    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723566    2.942850   13.296491    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897704    0.721220   13.266773    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383273    2.599666   14.068531    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577468    0.362167   14.076332    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058862    2.229137   14.950496    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280162   -0.007636   14.918248    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781311    1.868418   15.740358    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570257    4.057610   15.722314    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.493436    1.479486   16.552902    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310756    3.662309   16.532186    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217065    1.115726   17.498252    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996580    3.277684   17.450439    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891782    0.751497   18.195566    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668269    2.966962   18.192899    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.512681    0.404538   19.068679    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364952    2.601279   18.959958    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894803    4.384664   10.073108    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.700827    6.540684    9.956242    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.146871    8.440966   10.803167    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.424775    6.200079   10.708067    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.860660    8.072581   11.451947    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061575    5.876984   11.557432    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539625    7.703910   12.454653    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767461    5.513260   12.471358    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286250    7.285429   13.253575    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495210    5.129226   13.276259    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.992544    6.927344   14.082519    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166851    4.781433   14.099077    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658679    6.578747   14.909809    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877910    4.400235   14.938979    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369642    6.201478   15.732262    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.191828    8.417082   15.765965    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107123    5.819148   16.535476    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.910353    8.027587   16.537380    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770648    5.463006   17.434304    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.584754    7.653292   17.570003    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479319    5.089657   18.170278    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.300423    7.319321   18.204833    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.172413    4.764566   19.011133    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.956696    6.967925   18.916729    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:40:52  -137.905259  -2.65
iter:   2 02:42:11  -137.847841  -3.07  -2.60
iter:   3 02:43:30  -137.752880c -3.75  -2.74
iter:   4 02:44:47  -137.755543c -4.18  -2.91
iter:   5 02:46:07  -137.719080c -4.68  -2.91
iter:   6 02:47:26  -137.716512c -4.70  -3.31
iter:   7 02:48:47  -137.716026c -5.10  -3.46
iter:   8 02:50:08  -137.715758c -5.41  -3.56
iter:   9 02:51:29  -137.715612c -5.61  -3.67
iter:  10 02:52:50  -137.716282c -5.64  -3.81
iter:  11 02:54:10  -137.715780c -5.99  -3.77
iter:  12 02:55:31  -137.715591c -6.36  -3.84
iter:  13 02:56:50  -137.715568c -6.66  -4.04c
iter:  14 02:58:10  -137.715416c -6.45  -4.10c
iter:  15 02:59:31  -137.715346c -6.53  -4.33c
iter:  16 03:00:52  -137.715373c -7.12  -4.52c
iter:  17 03:02:14  -137.715337c -7.38  -4.56c
iter:  18 03:03:35  -137.715352c -7.55c -4.55c

Converged after 18 iterations.

Dipole moment: (-157.643533, -0.380427, -0.046860) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.596576
Potential:      +42.230375
External:        +0.000000
XC:             +68.135572
Entropy (-ST):   -2.550176
Local:           -3.209635
--------------------------
Free energy:   -138.990440
Extrapolated:  -137.715352

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42774    1.47994
  0   355     -0.41603    1.43363
  0   356     -0.40581    1.39123
  0   357     -0.35567    1.16115

  1   354     -0.37100    1.23475
  1   355     -0.35623    1.16386
  1   356     -0.34474    1.10752
  1   357     -0.32192    0.99382


Fermi level: -0.32316

No gap

Forces in eV/Ang:
  0 Pd   -0.00237    0.01130   -0.02065
  1 Pd   -0.00503    0.00847    0.00872
  2 Pd    0.01574   -0.00336   -0.00180
  3 Pd   -0.02474   -0.01400    0.02882
  4 Pd    0.01745   -0.00511    0.00381
  5 Pd    0.00646   -0.00545    0.02491
  6 Au    0.01215    0.00807    0.04601
  7 Pd   -0.01456   -0.01587    0.05381
  8 Pd   -0.03671    0.03100   -0.01170
  9 Au    0.00929   -0.00498   -0.02704
 10 Pd   -0.01220   -0.01649   -0.00624
 11 Pd    0.02331   -0.00016   -0.05549
 12 Pd    0.01947   -0.01786    0.05195
 13 Au   -0.00862   -0.01572    0.02371
 14 Pd    0.02061   -0.02470    0.00737
 15 Pd    0.03359   -0.03669    0.00080
 16 Au   -0.01046    0.01999   -0.01216
 17 Pd   -0.02162   -0.01492    0.00106
 18 Pd   -0.01845   -0.02291    0.00717
 19 Pd   -0.00878    0.01054    0.00185
 20 Pd   -0.02795   -0.02398   -0.01121
 21 Pd    0.00560   -0.00158   -0.02361
 22 Au    0.00526    0.01120    0.01902
 23 Pd   -0.00651   -0.02390    0.02867
 24 Pd   -0.01532   -0.00090   -0.01396
 25 Au    0.00568   -0.00277   -0.03378
 26 Pd   -0.00162    0.00198   -0.00359
 27 Au    0.02968    0.00310   -0.00513
 28 Au    0.01520   -0.00722   -0.03976
 29 Pd    0.00434   -0.00622   -0.01370
 30 Pd    0.01782    0.00677    0.02701
 31 Pd   -0.00383    0.00763    0.00389
 32 Pd   -0.05295    0.03919   -0.02636
 33 Pd   -0.00800    0.01026   -0.03007
 34 Pd   -0.00111    0.02298   -0.05027
 35 Pd   -0.00983    0.00074   -0.02466
 36 Pd    0.01069   -0.01452    0.03456
 37 Pd    0.00276    0.00750    0.02669
 38 Pd    0.00893    0.00701    0.01202
 39 Au    0.03062   -0.02977   -0.01157
 40 Pd   -0.00250    0.02539   -0.03815
 41 Pd   -0.01720    0.00488   -0.02216
 42 Pd    0.02266    0.01417   -0.01671
 43 Au   -0.02252    0.01846    0.05309
 44 Pd    0.00673    0.03889   -0.00015
 45 Pd   -0.00531   -0.00812   -0.00246
 46 Au   -0.00018   -0.00391   -0.00613
 47 Pd    0.01036    0.01496    0.01466

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287143    0.015787   10.097683    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092660    2.172821   10.091413    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593572    4.004634   10.841997    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797413    1.870807   10.819428    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257237    3.665527   11.546668    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476313    1.500864   11.572684    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.940445    3.340787   12.498179    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.126982    1.114993   12.485141    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715294    2.948676   13.296211    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898898    0.717640   13.260009    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379875    2.598169   14.064623    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580227    0.360725   14.058548    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062255    2.222042   14.966692    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278235   -0.013614   14.934186    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784877    1.862011   15.741184    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577500    4.050518   15.720593    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.493309    1.476605   16.549657    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309481    3.658468   16.529238    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214660    1.109071   17.512047    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994859    3.278429   17.462380    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887473    0.747922   18.193499    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668924    2.966190   18.190413    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.504441    0.415419   19.075347    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359124    2.599501   18.961444    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894637    4.382747   10.077811    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.709900    6.532235    9.944597    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.142913    8.442253   10.801746    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.432551    6.199545   10.691714    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.864055    8.072140   11.421595    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062154    5.878776   11.544199    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538426    7.704228   12.458337    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766147    5.521061   12.472822    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274513    7.292346   13.244375    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495308    5.135159   13.265807    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.993571    6.933584   14.064586    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163138    4.784339   14.090212    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663300    6.577948   14.921319    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879684    4.401837   14.947781    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369495    6.205941   15.736723    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.199290    8.410355   15.763545    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.108288    5.819754   16.523004    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.916274    8.028602   16.529808    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776367    5.464779   17.437790    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.579959    7.659787   17.601695    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482024    5.093181   18.168015    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.301718    7.315071   18.204804    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.171517    4.763692   19.009919    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.956468    6.972446   18.909043    ( 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 03:05:31  -137.850693  -2.59
iter:   2 03:06:51  -137.831893  -3.15  -2.67
iter:   3 03:08:11  -137.797396c -3.76  -2.79
iter:   4 03:09:30  -137.734058c -4.20  -2.79
iter:   5 03:10:51  -137.725730c -4.72  -3.10
iter:   6 03:12:11  -137.723739c -4.71  -3.31
iter:   7 03:13:31  -137.723075c -5.05  -3.46
iter:   8 03:14:49  -137.722774c -5.36  -3.57
iter:   9 03:16:09  -137.722803c -5.48  -3.71
iter:  10 03:17:27  -137.722918c -5.72  -3.89
iter:  11 03:18:47  -137.723092c -6.06  -3.82
iter:  12 03:20:07  -137.722731c -6.38  -3.89
iter:  13 03:21:27  -137.722667c -6.53  -4.09c
iter:  14 03:22:48  -137.722584c -6.41  -4.18c
iter:  15 03:24:07  -137.722543c -6.69  -4.41c
iter:  16 03:25:21  -137.722508c -7.16  -4.51c
iter:  17 03:26:22  -137.722571c -7.37  -4.52c
iter:  18 03:27:23  -137.722508c -7.55c -4.47c

Converged after 18 iterations.

Dipole moment: (-157.686068, -0.252672, -0.045972) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.889596
Potential:      +43.259819
External:        +0.000000
XC:             +68.390373
Entropy (-ST):   -2.546034
Local:           -3.210088
--------------------------
Free energy:   -138.995525
Extrapolated:  -137.722508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43333    1.48483
  0   355     -0.42057    1.43454
  0   356     -0.40980    1.38985
  0   357     -0.35761    1.14954

  1   354     -0.37468    1.23176
  1   355     -0.36047    1.16350
  1   356     -0.34708    1.09774
  1   357     -0.32514    0.98834


Fermi level: -0.32747

No gap

Forces in eV/Ang:
  0 Pd    0.00237    0.01546   -0.00282
  1 Pd   -0.01922    0.00845    0.02211
  2 Pd   -0.00239   -0.01021   -0.00654
  3 Pd    0.00821   -0.00359    0.00158
  4 Pd    0.00969   -0.00904    0.03362
  5 Pd    0.00842    0.01420    0.01733
  6 Au   -0.00149    0.00044   -0.01489
  7 Pd    0.01108    0.00559   -0.03539
  8 Pd    0.00787    0.01922    0.00140
  9 Au   -0.00051    0.00938    0.00779
 10 Pd    0.00028    0.00397    0.00232
 11 Pd    0.01286    0.01031    0.01554
 12 Pd    0.00762    0.01231    0.01077
 13 Au   -0.00550    0.00627    0.00530
 14 Pd    0.00673    0.00097   -0.01225
 15 Pd    0.00773    0.01219   -0.01020
 16 Au   -0.00927    0.01534    0.00715
 17 Pd   -0.00441    0.00772    0.02019
 18 Pd   -0.01130    0.00108   -0.01740
 19 Pd    0.00479    0.00350   -0.02925
 20 Pd   -0.01472   -0.00292   -0.01047
 21 Pd   -0.00449    0.01791   -0.02440
 22 Au    0.00307   -0.01045    0.00723
 23 Pd    0.01379   -0.00716    0.01686
 24 Pd   -0.01381    0.00161   -0.00044
 25 Au   -0.00148    0.00827   -0.00105
 26 Pd    0.01225   -0.00040   -0.00621
 27 Au    0.00238   -0.00378    0.00877
 28 Au    0.01016   -0.01031   -0.00998
 29 Pd    0.00386   -0.01181    0.01903
 30 Pd    0.01039   -0.00380   -0.01025
 31 Pd    0.00974   -0.01745   -0.01642
 32 Pd    0.00449    0.00144    0.01329
 33 Pd   -0.01195   -0.02404    0.02770
 34 Pd   -0.00207   -0.01593    0.00134
 35 Pd   -0.01490    0.00346    0.01757
 36 Pd   -0.01112   -0.02900   -0.01824
 37 Pd    0.00437    0.00683    0.00960
 38 Pd    0.00520   -0.03465   -0.01973
 39 Au   -0.00485   -0.00760   -0.02383
 40 Pd    0.00205    0.00822    0.02070
 41 Pd   -0.02858   -0.00219   -0.00203
 42 Pd   -0.00028    0.00168   -0.01940
 43 Au   -0.00813    0.00127    0.01290
 44 Pd   -0.00069    0.01169    0.01258
 45 Pd   -0.01392    0.00489   -0.00132
 46 Au    0.00087    0.00084   -0.02162
 47 Pd    0.01499   -0.00916    0.01139

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.037    35.037   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    137.866   137.866   1.2% |
Hamiltonian:                                20.994     0.132   0.0% |
 Atomic:                                     2.701     1.402   0.0% |
  XC Correction:                             1.299     1.299   0.0% |
 Calculate atomic Hamiltonians:             12.838    12.838   0.1% |
 Communicate:                                0.007     0.007   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 5.236     5.236   0.0% |
LCAO initialization:                       129.516     0.413   0.0% |
 LCAO eigensolver:                           7.150     0.004   0.0% |
  Calculate projections:                     0.081     0.081   0.0% |
  DenseAtomicCorrection:                     0.061     0.061   0.0% |
  Distribute overlap matrix:                 0.074     0.074   0.0% |
  Orbital Layouts:                           0.478     0.478   0.0% |
  Potential matrix:                          6.403     6.403   0.1% |
  Sum over cells:                            0.049     0.049   0.0% |
 LCAO to grid:                             120.346   120.346   1.1% |
 Set positions (LCAO WFS):                   1.607     0.330   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.904     0.904   0.0% |
  ST tci:                                    0.298     0.298   0.0% |
  mktci:                                     0.072     0.072   0.0% |
PWDescriptor:                                0.865     0.865   0.0% |
Redistribute:                                0.059     0.059   0.0% |
SCF-cycle:                               10956.868   266.551   2.4% ||
 Davidson:                                9335.442  1677.644  14.8% |-----|
  Apply H:                                 984.891   964.458   8.5% |--|
   HMM T:                                   20.434    20.434   0.2% |
  Subspace diag:                          1610.597     0.045   0.0% |
   calc_h_matrix:                         1213.890   253.786   2.2% ||
    Apply H:                               960.104   938.140   8.3% |--|
     HMM T:                                 21.965    21.965   0.2% |
   diagonalize:                             31.306    31.306   0.3% |
   rotate_psi:                             365.356   365.356   3.2% ||
  calc. matrices:                         3469.512  1530.129  13.5% |----|
   Apply H:                               1939.384  1899.060  16.8% |------|
    HMM T:                                  40.324    40.324   0.4% |
  diagonalize:                             949.070   949.070   8.4% |--|
  rotate_psi:                              643.727   643.727   5.7% |-|
 Density:                                  859.946     0.010   0.0% |
  Atomic density matrices:                   2.777     2.777   0.0% |
  Mix:                                     343.611   343.611   3.0% ||
  Multipole moments:                         0.148     0.148   0.0% |
  Pseudo density:                          513.400   513.392   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              463.565     2.579   0.0% |
  Atomic:                                   72.779    43.264   0.4% |
   XC Correction:                           29.516    29.516   0.3% |
  Calculate atomic Hamiltonians:           269.630   269.630   2.4% ||
  Communicate:                               0.446     0.446   0.0% |
  Poisson:                                   1.297     1.297   0.0% |
  XC 3D grid:                              116.834   116.834   1.0% |
 Orthonormalize:                            31.363     0.003   0.0% |
  calc_s_matrix:                             5.120     5.120   0.0% |
  inverse-cholesky:                          0.452     0.452   0.0% |
  projections:                              17.649    17.649   0.2% |
  rotate_psi_s:                              8.140     8.140   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      49.465    49.465   0.4% |
-------------------------------------------------------------------
Total:                                             11330.672 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 03:27:40 2023
