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

User:   lacmarco@node051.cluster
Date:   Wed Mar 22 23:55:36 2023
Arch:   x86_64
Pid:    50291
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: 224.83 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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 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 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 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 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 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 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 23:59:31  -178.396449
iter:   2 00:00:53  -166.871182  -1.27  -1.20
iter:   3 00:02:15  -161.500923  -1.64  -1.27
iter:   4 00:03:36  -203.408600  -0.77  -1.30
iter:   5 00:04:57  -154.360518  -0.87  -1.25
iter:   6 00:06:17  -144.564768  -1.67  -1.68
iter:   7 00:07:38  -140.564742  -2.10  -1.79
iter:   8 00:09:01  -139.348058  -2.28  -1.85
iter:   9 00:10:24  -138.969879  -2.06  -1.94
iter:  10 00:11:47  -138.381002  -2.60  -2.03
iter:  11 00:13:08  -137.933444  -3.26  -2.13
iter:  12 00:14:29  -137.827539  -3.27  -2.18
iter:  13 00:15:51  -137.730084c -3.16  -2.25
iter:  14 00:17:19  -137.611916c -3.04  -2.31
iter:  15 00:18:45  -137.541845c -3.61  -2.42
iter:  16 00:20:11  -137.429133c -3.02  -2.54
iter:  17 00:21:35  -137.401172c -3.75  -2.77
iter:  18 00:23:01  -137.407825c -4.31  -2.96
iter:  19 00:24:39  -137.393153c -4.38  -2.96
iter:  20 00:26:29  -137.389932c -4.58  -3.14
iter:  21 00:27:56  -137.389932c -4.84  -3.33
iter:  22 00:29:10  -137.389320c -5.65  -3.41
iter:  23 00:30:19  -137.389140c -5.79  -3.48
iter:  24 00:31:28  -137.389022c -5.34  -3.52
iter:  25 00:32:38  -137.389855c -5.69  -3.67
iter:  26 00:33:47  -137.388943c -6.05  -3.67
iter:  27 00:34:57  -137.388865c -6.40  -3.82
iter:  28 00:36:06  -137.388726c -6.05  -3.89
iter:  29 00:37:15  -137.388620c -6.74  -3.95
iter:  30 00:38:25  -137.388629c -6.97  -4.05c
iter:  31 00:39:34  -137.388744c -6.74  -4.08c
iter:  32 00:40:44  -137.388626c -6.87  -4.21c
iter:  33 00:41:52  -137.388640c -7.09  -4.24c
iter:  34 00:43:02  -137.388631c -7.75c -4.61c

Converged after 34 iterations.

Dipole moment: (-158.218475, -1.015010, 0.004710) |e|*Ang

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

Kinetic:       -232.717424
Potential:      +33.544731
External:        +0.000000
XC:             +66.265459
Entropy (-ST):   -2.534564
Local:           -3.214115
--------------------------
Free energy:   -138.655913
Extrapolated:  -137.388631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39484    1.55200
  0   355     -0.38272    1.50847
  0   356     -0.35820    1.41205
  0   357     -0.30446    1.16775

  1   354     -0.31313    1.20953
  1   355     -0.30808    1.18529
  1   356     -0.29021    1.09778
  1   357     -0.26926    0.99336


Fermi level: -0.27059

No gap

Forces in eV/Ang:
  0 Pd   -0.06384   -0.21705    0.27450
  1 Au    0.24049    0.00716   -0.34668
  2 Pd   -0.13504   -0.10883   -0.14808
  3 Pd    0.16843   -0.03631    0.14383
  4 Au   -0.10613    0.24329   -0.70832
  5 Pd   -0.36434   -0.10197   -0.25507
  6 Pd    0.17436    0.14437    0.13467
  7 Au   -0.09113   -0.28876    0.17028
  8 Pd   -0.04228   -0.34491    0.03787
  9 Pd    0.23780   -0.08381    0.09240
 10 Pd   -0.05726   -0.08202    0.23888
 11 Pd   -0.06148   -0.03193   -0.08286
 12 Pd    0.07858    0.07137    0.06199
 13 Pd    0.10569   -0.04085   -0.19479
 14 Pd   -0.13253    0.15823   -0.28469
 15 Pd   -0.22218   -0.00229   -0.09060
 16 Au    0.02115    0.12318    0.03819
 17 Pd    0.23952   -0.18798   -0.23047
 18 Pd    0.11354    0.18483    0.18792
 19 Pd    0.09719    0.02148    0.13089
 20 Au    0.00104    0.20140    0.38594
 21 Pd   -0.06607    0.03283   -0.01482
 22 Pd   -0.11219    0.04533   -0.19334
 23 Pd   -0.01868    0.00784   -0.22795
 24 Pd    0.06387   -0.04289    0.28030
 25 Pd    0.11530    0.02714    0.33357
 26 Pd    0.14791   -0.23717    0.06931
 27 Pd    0.00272    0.20808   -0.08444
 28 Pd   -0.10812    0.18934   -0.25573
 29 Pd   -0.07568    0.22139   -0.26656
 30 Pd   -0.10832    0.20230   -0.10039
 31 Au   -0.27069    0.06763   -0.20711
 32 Pd    0.23128   -0.02945    0.05970
 33 Au    0.10108    0.06024    0.20258
 34 Pd   -0.10879    0.07714    0.17487
 35 Pd    0.20250    0.05508    0.33460
 36 Pd   -0.14239    0.06857   -0.00892
 37 Pd   -0.06168   -0.08343    0.08914
 38 Pd    0.09089    0.04648   -0.36151
 39 Pd   -0.02252    0.04552   -0.38510
 40 Pd    0.31689   -0.08486   -0.22851
 41 Pd   -0.04245   -0.23465   -0.11005
 42 Pd   -0.16350   -0.11972    0.13416
 43 Au   -0.14842   -0.02974    0.57025
 44 Au   -0.39181   -0.18292    0.41818
 45 Au    0.04177    0.28569    0.43434
 46 Au    0.22837   -0.19109    0.14988
 47 Pd    0.09366   -0.03031   -0.30798

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.274502   -0.021705   10.027450    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.100121    2.199361    9.965332    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574603    4.019966   10.804578    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809764    1.828573   10.833770    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270273    3.688738   11.567941    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449266    1.455566   11.613266    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.991101    3.312405   12.471627    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.169366    1.070446   12.475188    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686285    2.897036   13.281333    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919108    0.724500   13.286787    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377567    2.556884   14.120821    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581959    0.363248   14.088647    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083930    2.205782   14.922519    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291455   -0.004085   14.896840    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779668    1.848027   15.707237    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565889    4.030620   15.726647    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.487815    1.478081   16.558912    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304838    3.645611   16.532045    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189833    1.117806   17.393271    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983384    3.300115   17.387569    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895431    0.753022   18.232460    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683906    2.934810   18.192384    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576887    0.370974   18.993919    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381424    2.565870   18.990458    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877645    4.393001   10.028030    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677974    6.598649   10.033357    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.193270    8.404422   10.826318    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383564    6.250302   10.810943    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860446    8.080633   11.613200    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068504    5.885192   11.612117    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553206    7.715488   12.448121    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.741783    5.503376   12.437449    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.304013    7.325872   13.283517    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.495807    5.136196   13.297805    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962786    6.970090   14.114420    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.198728    4.769239   14.130393    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652205    6.602792   14.915428    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865090    4.388947   14.925234    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392382    6.234142   15.699556    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176227    8.432691   15.697197    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107761    5.854567   16.532242    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.867013    8.038233   16.544088    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.752501    5.484640   17.387895    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.549195    7.692283   17.431504    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.446519    5.111880   18.235684    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.285063    7.357386   18.237300    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.201316    4.744622   19.028241    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.983032    6.959344   18.982455    ( 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 00:44:41  -141.750366  -1.52
iter:   2 00:45:49  -155.054276  -1.63  -1.95
iter:   3 00:46:58  -138.816895  -2.12  -1.67
iter:   4 00:48:07  -138.092154  -2.62  -2.24
iter:   5 00:49:16  -137.887221  -3.27  -2.38
iter:   6 00:50:26  -137.827995c -3.27  -2.52
iter:   7 00:51:37  -137.722764c -3.81  -2.56
iter:   8 00:52:48  -137.702694c -3.60  -2.77
iter:   9 00:53:59  -137.694081c -4.21  -2.92
iter:  10 00:55:10  -137.693129c -4.62  -3.02
iter:  11 00:56:15  -137.686246c -4.77  -3.06
iter:  12 00:57:15  -137.685863c -4.68  -3.18
iter:  13 00:58:16  -137.686497c -5.00  -3.32
iter:  14 00:59:16  -137.686085c -5.16  -3.36
iter:  15 01:00:17  -137.685907c -5.45  -3.53
iter:  16 01:01:17  -137.685958c -5.51  -3.58
iter:  17 01:02:17  -137.685015c -5.80  -3.67
iter:  18 01:03:17  -137.684886c -5.94  -3.81
iter:  19 01:04:17  -137.684802c -6.18  -3.94
iter:  20 01:05:18  -137.684706c -6.38  -3.99
iter:  21 01:06:19  -137.684625c -6.63  -4.11c
iter:  22 01:07:20  -137.684668c -6.78  -4.15c
iter:  23 01:08:22  -137.684541c -7.05  -4.23c
iter:  24 01:09:24  -137.684558c -7.20  -4.32c
iter:  25 01:10:26  -137.684541c -7.15  -4.41c
iter:  26 01:11:28  -137.684552c -7.40c -4.47c

Converged after 26 iterations.

Dipole moment: (-156.508128, 0.520223, 0.002394) |e|*Ang

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

Kinetic:       -242.025091
Potential:      +41.337612
External:        +0.000000
XC:             +67.497572
Entropy (-ST):   -2.530727
Local:           -3.229282
--------------------------
Free energy:   -138.949916
Extrapolated:  -137.684552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40466    1.55402
  0   355     -0.39113    1.50540
  0   356     -0.36449    1.39974
  0   357     -0.30856    1.14268

  1   354     -0.32200    1.20783
  1   355     -0.31291    1.16395
  1   356     -0.29873    1.09425
  1   357     -0.27701    0.98593


Fermi level: -0.27982

No gap

Forces in eV/Ang:
  0 Pd    0.02013   -0.05723    0.14228
  1 Au    0.16906   -0.12211   -0.01258
  2 Pd   -0.05292   -0.01918    0.02290
  3 Pd   -0.02387   -0.03349    0.03800
  4 Au    0.01054   -0.02150   -0.28490
  5 Pd   -0.05639    0.03812   -0.14695
  6 Pd   -0.15669   -0.04226    0.02147
  7 Au    0.03810    0.22471   -0.11688
  8 Pd    0.06003    0.01333   -0.03226
  9 Pd    0.01506   -0.02389   -0.05657
 10 Pd    0.03166    0.01808   -0.14082
 11 Pd    0.03062   -0.06409    0.01767
 12 Pd    0.03897   -0.01571   -0.04091
 13 Pd   -0.05616   -0.07486    0.14787
 14 Pd   -0.04729   -0.03321    0.02882
 15 Pd   -0.07713    0.07752    0.02313
 16 Au   -0.03734   -0.11063   -0.05510
 17 Pd    0.04824    0.09172    0.02729
 18 Pd    0.08939   -0.00092    0.07718
 19 Pd    0.08185   -0.01289    0.12770
 20 Au    0.00872    0.09792    0.09517
 21 Pd   -0.08827   -0.01985   -0.02940
 22 Pd   -0.12045    0.06692   -0.10401
 23 Pd    0.00207    0.02442   -0.13584
 24 Pd    0.01648   -0.05919    0.09775
 25 Pd    0.07723    0.01079    0.15573
 26 Pd    0.05392    0.00225    0.01940
 27 Pd   -0.03593    0.09474    0.01149
 28 Pd   -0.07763    0.05267   -0.17191
 29 Pd   -0.07380    0.07137   -0.13232
 30 Pd   -0.13039   -0.03375    0.06606
 31 Au   -0.01043    0.09058    0.13662
 32 Pd    0.11308   -0.07764   -0.08588
 33 Au   -0.03191   -0.06454   -0.13629
 34 Pd    0.04390   -0.01531   -0.06366
 35 Pd    0.07357   -0.07059   -0.09624
 36 Pd   -0.04592    0.04059    0.01169
 37 Pd    0.06285    0.01198   -0.02938
 38 Pd   -0.00621    0.06325    0.23490
 39 Pd   -0.01996    0.06277    0.08396
 40 Pd   -0.03181   -0.00059    0.06766
 41 Pd   -0.03430    0.06169   -0.05376
 42 Pd   -0.03117   -0.09494    0.09704
 43 Au    0.07317   -0.06499    0.23713
 44 Au    0.01763    0.00992    0.11112
 45 Au   -0.01520   -0.03356    0.08500
 46 Au    0.04556   -0.03978   -0.07658
 47 Pd    0.04328   -0.02214   -0.21789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.275356   -0.033064   10.049750    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.124699    2.185661    9.956137    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565571    4.015351   10.803859    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810829    1.823958   10.841306    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269091    3.691749   11.519731    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.434702    1.457608   11.590871    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977223    3.310843   12.477082    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.171648    1.089481   12.465738    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692151    2.890820   13.278521    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926146    0.719910   13.282437    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379878    2.557098   14.110190    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584057    0.355258   14.088796    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090114    2.205598   14.919264    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287448   -0.013498   14.909259    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771331    1.847803   15.704129    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.552156    4.039368   15.727242    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484051    1.468284   16.553514    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315680    3.651809   16.529979    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202524    1.121843   17.406243    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994852    3.299133   17.404996    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.896444    0.768649   18.251911    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672406    2.933293   18.188715    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560702    0.379586   18.977781    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381241    2.568818   18.969931    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880947    4.385322   10.045406    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689324    6.600482   10.058507    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.202705    8.399364   10.830074    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379547    6.265719   10.810355    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849212    8.090853   11.587957    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058431    5.898254   11.591126    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535979    7.716190   12.453369    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.734534    5.515173   12.448315    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.322031    7.316399   13.275107    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.494451    5.130221   13.286874    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965331    6.970080   14.111113    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.211617    4.762461   14.126967    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.643802    6.608935   14.916555    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870842    4.388437   14.923896    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393714    6.242362   15.718118    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173457    8.440835   15.698097    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.111251    5.852599   16.534802    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.862168    8.039978   16.535520    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.745299    5.471182   17.401916    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.554175    7.684240   17.471198    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.439740    5.108907   18.257668    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.284274    7.359978   18.256680    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.211604    4.735824   19.022907    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.990042    6.956152   18.950822    ( 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 01:12:56  -138.954609  -2.05
iter:   2 01:13:57  -139.140632  -2.34  -2.23
iter:   3 01:14:58  -139.132492c -2.66  -2.25
iter:   4 01:15:59  -137.816544  -3.27  -2.18
iter:   5 01:16:59  -137.791788  -4.08  -2.85
iter:   6 01:18:00  -137.782607c -4.18  -2.96
iter:   7 01:19:00  -137.779652c -4.47  -3.05
iter:   8 01:20:00  -137.774236c -4.44  -3.13
iter:   9 01:21:01  -137.773442c -5.03  -3.31
iter:  10 01:22:01  -137.774408c -5.02  -3.41
iter:  11 01:23:02  -137.779206c -5.14  -3.44
iter:  12 01:24:02  -137.772718c -5.41  -3.30
iter:  13 01:25:02  -137.772887c -5.76  -3.69
iter:  14 01:26:02  -137.772638c -5.90  -3.77
iter:  15 01:27:03  -137.772588c -6.12  -3.87
iter:  16 01:28:03  -137.772436c -6.13  -4.01c
iter:  17 01:29:03  -137.773606c -6.08  -4.13c
iter:  18 01:30:03  -137.772348c -6.30  -3.74
iter:  19 01:31:03  -137.772344c -7.04  -4.27c
iter:  20 01:32:04  -137.772313c -7.05  -4.36c
iter:  21 01:33:04  -137.772331c -7.26  -4.44c
iter:  22 01:34:05  -137.772330c -7.52c -4.57c

Converged after 22 iterations.

Dipole moment: (-154.191176, 2.054042, 0.000983) |e|*Ang

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

Kinetic:       -243.658074
Potential:      +42.580337
External:        +0.000000
XC:             +67.788145
Entropy (-ST):   -2.521308
Local:           -3.222085
--------------------------
Free energy:   -139.032984
Extrapolated:  -137.772330

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41065    1.55147
  0   355     -0.39546    1.49641
  0   356     -0.36953    1.39263
  0   357     -0.31454    1.13901

  1   354     -0.32742    1.20156
  1   355     -0.31836    1.15770
  1   356     -0.30519    1.09293
  1   357     -0.28311    0.98280


Fermi level: -0.28655

No gap

Forces in eV/Ang:
  0 Pd    0.03757    0.02625    0.05321
  1 Au    0.11002   -0.11792   -0.01751
  2 Pd   -0.02231    0.02124    0.02618
  3 Pd   -0.05529    0.00517   -0.01678
  4 Au    0.00187   -0.00969   -0.18314
  5 Pd    0.05561    0.02301   -0.06887
  6 Pd   -0.07364    0.00531   -0.02410
  7 Au   -0.03025    0.05337   -0.00225
  8 Pd    0.01577    0.05915   -0.00382
  9 Pd   -0.03750   -0.00323   -0.02052
 10 Pd    0.03489    0.02364   -0.10264
 11 Pd    0.01559    0.00281   -0.02581
 12 Pd   -0.02308   -0.03642    0.00296
 13 Pd    0.00229   -0.02385    0.05206
 14 Pd    0.00869   -0.04253    0.04352
 15 Pd    0.05700    0.03720    0.02895
 16 Au    0.03207   -0.02570   -0.09182
 17 Pd   -0.04281    0.03862   -0.01412
 18 Pd    0.01809   -0.01643    0.02056
 19 Pd    0.00825   -0.00522    0.04429
 20 Au   -0.05481   -0.02287    0.04751
 21 Pd    0.01362    0.00869   -0.01318
 22 Pd   -0.06061    0.04633   -0.02987
 23 Pd   -0.01241    0.00422   -0.08562
 24 Pd    0.00354   -0.02549    0.06997
 25 Pd    0.01500   -0.02022    0.04808
 26 Pd   -0.01553    0.06882   -0.04211
 27 Pd   -0.01795   -0.00657    0.02128
 28 Pd   -0.00771   -0.01792   -0.10104
 29 Pd    0.00744   -0.04798   -0.08451
 30 Pd    0.01249    0.04006    0.15269
 31 Au   -0.04560   -0.00758    0.09813
 32 Pd   -0.06251   -0.00017    0.01437
 33 Au    0.05105   -0.00902   -0.02623
 34 Pd    0.00184   -0.01219   -0.05288
 35 Pd   -0.05003   -0.02097   -0.12115
 36 Pd    0.05309   -0.00126    0.10420
 37 Pd    0.02814    0.00895   -0.00364
 38 Pd   -0.02791   -0.01538    0.11342
 39 Pd   -0.01074    0.00766    0.11373
 40 Pd   -0.07152    0.01019   -0.00593
 41 Pd    0.00489    0.05670   -0.03137
 42 Pd    0.04345   -0.00961    0.04250
 43 Au   -0.00279   -0.02617    0.11803
 44 Au    0.05311    0.00224    0.05936
 45 Au    0.03081   -0.04061    0.05831
 46 Au    0.00260    0.00149   -0.04298
 47 Pd    0.01114    0.01138   -0.08564

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.280479   -0.035738   10.068757    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.152542    2.163413    9.946181    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557477    4.015590   10.805734    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804992    1.822672   10.843172    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267692    3.694261   11.467157    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.433513    1.460532   11.569736    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963478    3.312800   12.477020    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.166873    1.100666   12.464107    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696052    2.893321   13.277415    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.925876    0.716820   13.278959    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385193    2.559711   14.094046    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586379    0.352488   14.084028    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089792    2.200971   14.919298    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287637   -0.020835   14.919042    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768116    1.843287   15.706117    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.553156    4.047941   15.730674    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.487744    1.462488   16.538431    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315979    3.657489   16.524414    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211022    1.123019   17.416091    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001264    3.298268   17.419257    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.888669    0.773138   18.270393    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669603    2.934441   18.185291    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544675    0.390035   18.965373    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379111    2.570575   18.947285    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883393    4.378327   10.065240    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696912    6.598445   10.078455    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.205472    8.404990   10.825961    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375500    6.272635   10.812305    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842833    8.094035   11.561034    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055096    5.898349   11.568023    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.530492    7.724794   12.476705    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.721993    5.518997   12.464248    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.321826    7.312695   13.274997    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.502760    5.127497   13.281545    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965205    6.969182   14.104175    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.211122    4.757618   14.111744    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.647044    6.611722   14.932326    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876311    4.388595   14.923945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391116    6.243518   15.737193    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170620    8.445377   15.710731    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.105621    5.852412   16.532103    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.860687    8.046224   16.526540    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.747280    5.463601   17.414752    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.553745    7.677171   17.509464    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.440589    5.106020   18.279185    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.289071    7.358253   18.277318    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.218321    4.730681   19.016430    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.995275    6.956361   18.923319    ( 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 01:35:31  -138.506077  -2.23
iter:   2 01:36:31  -139.255001  -2.45  -2.30
iter:   3 01:37:31  -138.562167  -2.81  -2.25
iter:   4 01:38:31  -137.845647  -3.49  -2.33
iter:   5 01:39:31  -137.830535  -4.18  -2.98
iter:   6 01:40:31  -137.822624c -4.34  -3.06
iter:   7 01:41:31  -137.819634c -4.56  -3.19
iter:   8 01:42:31  -137.819076c -4.93  -3.32
iter:   9 01:43:31  -137.818362c -5.12  -3.40
iter:  10 01:44:35  -137.818563c -5.22  -3.58
iter:  11 01:45:34  -137.819540c -5.56  -3.74
iter:  12 01:46:39  -137.818132c -5.81  -3.52
iter:  13 01:47:57  -137.817967c -6.04  -3.86
iter:  14 01:49:16  -137.817851c -6.07  -3.97
iter:  15 01:50:38  -137.817805c -6.30  -4.13c
iter:  16 01:52:03  -137.817749c -6.70  -4.21c
iter:  17 01:53:22  -137.817784c -6.90  -4.26c
iter:  18 01:54:45  -137.817724c -7.10  -4.27c
iter:  19 01:56:03  -137.817754c -7.05  -4.26c
iter:  20 01:57:23  -137.817767c -7.35  -4.41c
iter:  21 01:58:42  -137.817806c -7.40c -4.50c

Converged after 21 iterations.

Dipole moment: (-152.800052, 2.811451, 0.002352) |e|*Ang

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

Kinetic:       -245.247386
Potential:      +43.833803
External:        +0.000000
XC:             +68.054586
Entropy (-ST):   -2.512140
Local:           -3.202738
--------------------------
Free energy:   -139.073876
Extrapolated:  -137.817806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41655    1.54511
  0   355     -0.40055    1.48648
  0   356     -0.37601    1.38740
  0   357     -0.32325    1.14391

  1   354     -0.33371    1.19469
  1   355     -0.32439    1.14950
  1   356     -0.31162    1.08653
  1   357     -0.29067    0.98203


Fermi level: -0.29427

No gap

Forces in eV/Ang:
  0 Pd    0.01140    0.03436   -0.01957
  1 Au   -0.00001   -0.04585   -0.03273
  2 Pd    0.00004    0.03313    0.03145
  3 Pd    0.02825    0.02086   -0.00991
  4 Au    0.02078   -0.03786   -0.10002
  5 Pd    0.04045    0.01184    0.00068
  6 Pd   -0.02514   -0.01693   -0.00709
  7 Au   -0.00677    0.00161    0.03688
  8 Pd   -0.01380    0.03536    0.01502
  9 Pd   -0.04555    0.00549    0.02411
 10 Pd    0.00566    0.01775   -0.05435
 11 Pd   -0.02722    0.04319   -0.05526
 12 Pd   -0.02616   -0.00050    0.02122
 13 Pd    0.03170    0.01584    0.04518
 14 Pd    0.03041   -0.00689    0.02162
 15 Pd    0.08793   -0.02233    0.00839
 16 Au    0.04895    0.00391   -0.06287
 17 Pd   -0.03547   -0.00720   -0.04879
 18 Pd   -0.05118   -0.03225   -0.01951
 19 Pd   -0.03695    0.00457   -0.04424
 20 Au   -0.04519   -0.03466    0.01319
 21 Pd    0.04951   -0.00869   -0.01630
 22 Pd   -0.00286    0.03775    0.00106
 23 Pd   -0.00969   -0.02888   -0.01942
 24 Pd   -0.00331    0.00692   -0.01250
 25 Pd   -0.01542   -0.01808    0.02299
 26 Pd   -0.04417   -0.00435   -0.01540
 27 Pd   -0.00035   -0.02707    0.02404
 28 Pd    0.05065   -0.04317   -0.00284
 29 Pd   -0.00143   -0.02761   -0.01692
 30 Pd    0.03024   -0.01734    0.06838
 31 Au    0.04674    0.00437    0.05411
 32 Pd   -0.05840    0.04529    0.04792
 33 Au    0.00726    0.02146    0.01738
 34 Pd   -0.04557    0.01831   -0.01260
 35 Pd   -0.05270    0.01562   -0.06068
 36 Pd    0.05769   -0.02108    0.08151
 37 Pd   -0.03356   -0.01629    0.04771
 38 Pd   -0.01147   -0.02252    0.02713
 39 Pd    0.00268   -0.04881    0.04742
 40 Pd   -0.02978   -0.00588   -0.07792
 41 Pd    0.01809    0.01823   -0.01863
 42 Pd    0.04034    0.03386   -0.02295
 43 Au   -0.00827    0.03316    0.02709
 44 Au    0.05448    0.02139    0.02218
 45 Au   -0.01169   -0.03409    0.02531
 46 Au   -0.01594    0.01206   -0.00830
 47 Pd    0.00165    0.02453    0.02803

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283047   -0.033601   10.073301    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.161622    2.151254    9.938745    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.554564    4.019133   10.809955    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807558    1.824370   10.843395    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269857    3.690435   11.437142    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.436238    1.462894   11.562381    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955582    3.310830   12.476915    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.165409    1.105843   12.467055    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695938    2.897350   13.278679    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.921120    0.716231   13.280676    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387290    2.562490   14.082473    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583713    0.356215   14.076149    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087339    2.199971   14.921503    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291085   -0.021661   14.928467    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770091    1.841500   15.708770    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562417    4.048096   15.732491    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.494088    1.460411   16.526754    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313160    3.658602   16.516865    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208106    1.119784   17.417473    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999551    3.298529   17.419044    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.881594    0.771945   18.278547    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673606    2.933352   18.182027    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.538790    0.398107   18.960700    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377443    2.567715   18.937373    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883941    4.376698   10.070119    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698125    6.596034   10.088962    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.201836    8.404807   10.823760    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374073    6.272844   10.815629    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.846312    8.090722   11.551677    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052787    5.896802   11.558267    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.530702    7.724415   12.490680    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.724342    5.522025   12.475784    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.317066    7.316285   13.279784    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.505116    5.128792   13.281093    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959811    6.971312   14.100743    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.206274    4.757643   14.100610    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653718    6.610516   14.945864    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874001    4.386499   14.929769    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389356    6.242111   15.747069    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169993    8.441316   15.719315    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101280    5.851345   16.522126    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.861965    8.049999   16.521170    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.751696    5.464403   17.416442    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.553341    7.678779   17.526227    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.446617    5.107705   18.289440    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.288432    7.354005   18.287415    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.219146    4.729898   19.013333    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.997540    6.959024   18.916802    ( 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 02:00:39  -137.925903  -2.77
iter:   2 02:02:07  -138.051496  -3.33  -2.77
iter:   3 02:03:27  -137.969312c -3.60  -2.60
iter:   4 02:04:46  -137.839230c -4.21  -2.68
iter:   5 02:06:05  -137.836918c -4.84  -3.30
iter:   6 02:07:25  -137.835635c -4.88  -3.38
iter:   7 02:08:45  -137.835169c -5.20  -3.52
iter:   8 02:10:05  -137.835069c -5.58  -3.62
iter:   9 02:11:24  -137.835388c -5.54  -3.73
iter:  10 02:12:44  -137.835400c -5.94  -3.86
iter:  11 02:14:03  -137.835052c -6.09  -3.75
iter:  12 02:15:22  -137.834962c -6.41  -4.04c
iter:  13 02:16:46  -137.834825c -6.47  -4.15c
iter:  14 02:18:07  -137.834768c -6.68  -4.31c
iter:  15 02:19:29  -137.834751c -6.98  -4.44c
iter:  16 02:20:50  -137.834703c -7.05  -4.53c
iter:  17 02:22:12  -137.834733c -7.43c -4.38c

Converged after 17 iterations.

Dipole moment: (-152.889719, 2.759332, 0.004579) |e|*Ang

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

Kinetic:       -245.556492
Potential:      +44.022128
External:        +0.000000
XC:             +68.149433
Entropy (-ST):   -2.510426
Local:           -3.194589
--------------------------
Free energy:   -139.089946
Extrapolated:  -137.834733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41900    1.54162
  0   355     -0.40250    1.48072
  0   356     -0.37872    1.38425
  0   357     -0.32772    1.14892

  1   354     -0.33628    1.19046
  1   355     -0.32730    1.14688
  1   356     -0.31394    1.08095
  1   357     -0.29405    0.98168


Fermi level: -0.29771

No gap

Forces in eV/Ang:
  0 Pd   -0.00617    0.01447   -0.01219
  1 Au   -0.00585   -0.01416   -0.03791
  2 Pd    0.00619    0.01888    0.01778
  3 Pd    0.02287    0.00024    0.00835
  4 Au    0.01012   -0.02194   -0.06482
  5 Pd    0.02341   -0.00386    0.00331
  6 Pd    0.02554    0.00765   -0.02380
  7 Au   -0.00656   -0.03641    0.01124
  8 Pd   -0.03362    0.01803    0.01351
  9 Pd   -0.01896    0.01318    0.00031
 10 Pd   -0.00948    0.00978   -0.04131
 11 Pd   -0.01547    0.01751   -0.04334
 12 Pd   -0.00691   -0.00109    0.02822
 13 Pd    0.01634    0.01596    0.00465
 14 Pd    0.01321    0.00128    0.01751
 15 Pd    0.03922   -0.02652    0.00740
 16 Au    0.01101    0.00813   -0.03054
 17 Pd   -0.01029   -0.01599   -0.02823
 18 Pd   -0.02441   -0.01802   -0.00519
 19 Pd   -0.01949   -0.00915   -0.03604
 20 Au   -0.03151   -0.00908   -0.01167
 21 Pd    0.02223    0.00322   -0.03135
 22 Pd    0.00383    0.02420   -0.00227
 23 Pd   -0.00096   -0.02675   -0.00559
 24 Pd   -0.00765    0.00779    0.00397
 25 Pd   -0.01070   -0.00408    0.00493
 26 Pd   -0.00966   -0.01581    0.01367
 27 Pd    0.00074   -0.01505    0.01353
 28 Pd    0.01448   -0.01417    0.01458
 29 Pd    0.01647   -0.01503    0.00649
 30 Pd    0.03871    0.01379    0.02335
 31 Au   -0.00716   -0.02423    0.03374
 32 Pd   -0.03761    0.03498    0.02548
 33 Au    0.01833    0.00791    0.01617
 34 Pd   -0.00717    0.00740   -0.01700
 35 Pd   -0.03135    0.01727   -0.04703
 36 Pd    0.01097   -0.00350    0.04265
 37 Pd   -0.01160   -0.00857    0.01707
 38 Pd   -0.00663   -0.01352    0.00754
 39 Pd    0.00837   -0.01912    0.03690
 40 Pd    0.00350   -0.00092   -0.02586
 41 Pd    0.00871    0.00519    0.00097
 42 Pd    0.02312    0.01965   -0.01626
 43 Au   -0.01476    0.02994    0.01360
 44 Au    0.01020    0.00623    0.00667
 45 Au   -0.00377   -0.00866    0.01603
 46 Au   -0.00244    0.00343   -0.01749
 47 Pd    0.00306    0.01400    0.01774

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283649   -0.031513   10.077122    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.169562    2.140026    9.927388    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552812    4.023538   10.815135    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812018    1.824440   10.845896    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.272414    3.685227   11.403550    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.440122    1.463826   11.555603    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953717    3.311195   12.473080    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.163618    1.105249   12.468652    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691026    2.902159   13.281095    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916328    0.717617   13.280403    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387302    2.565749   14.067225    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580448    0.359622   14.064918    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085753    2.198809   14.926951    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294749   -0.020944   14.935834    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772093    1.840329   15.713191    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571844    4.045311   15.735079    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498437    1.459080   16.514454    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311228    3.657771   16.508342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204795    1.115605   17.419378    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997274    3.296752   17.415837    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.872506    0.771932   18.283326    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677577    2.933366   18.174334    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.533745    0.407675   18.955512    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376410    2.562299   18.928032    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883338    4.375883   10.076425    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698662    6.594338   10.098593    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.199883    8.402144   10.825318    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372745    6.272510   10.819618    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848441    8.088166   11.545222    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053354    5.894811   11.551112    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535210    7.727344   12.503459    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.722292    5.520625   12.489620    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.310321    7.322499   13.285110    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.509814    5.129629   13.281637    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.956844    6.973289   14.094991    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.199987    4.759361   14.085361    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657806    6.610342   14.960564    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872332    4.384198   14.934859    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387251    6.240199   15.757034    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170662    8.437652   15.731240    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099615    5.850615   16.513914    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.863351    8.053593   16.517440    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.757130    5.466016   17.416977    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.551335    7.683158   17.543120    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.450657    5.109117   18.298906    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.287793    7.350498   18.298066    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.220629    4.728891   19.007452    ( 0.0000,  0.0000,  0.0000)
  47 Pd     9.000230    6.962261   18.911263    ( 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 02:24:14  -137.963135  -2.73
iter:   2 02:25:35  -139.254055  -2.95  -2.69
iter:   3 02:26:55  -137.868083  -3.35  -2.19
iter:   4 02:28:17  -137.845527  -4.16  -3.02
iter:   5 02:29:39  -137.843862c -4.81  -3.31
iter:   6 02:30:59  -137.842744c -4.90  -3.36
iter:   7 02:32:15  -137.842130c -5.10  -3.48
iter:   8 02:33:25  -137.842310c -5.46  -3.63
iter:   9 02:34:41  -137.844669c -5.53  -3.69
iter:  10 02:35:58  -137.842050c -5.67  -3.51
iter:  11 02:37:15  -137.841985c -5.99  -3.95
iter:  12 02:38:33  -137.841925c -6.31  -4.06c
iter:  13 02:39:51  -137.841780c -6.44  -4.15c
iter:  14 02:41:08  -137.841718c -6.60  -4.31c
iter:  15 02:42:26  -137.841700c -7.00  -4.45c
iter:  16 02:43:44  -137.841721c -7.21  -4.49c
iter:  17 02:45:01  -137.841696c -7.27  -4.53c
iter:  18 02:46:17  -137.841736c -7.57c -4.46c

Converged after 18 iterations.

Dipole moment: (-152.868855, 2.708175, 0.004540) |e|*Ang

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

Kinetic:       -245.912272
Potential:      +44.293360
External:        +0.000000
XC:             +68.229259
Entropy (-ST):   -2.509469
Local:           -3.197348
--------------------------
Free energy:   -139.096471
Extrapolated:  -137.841736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42160    1.53995
  0   355     -0.40403    1.47481
  0   356     -0.38095    1.38068
  0   357     -0.33208    1.15523

  1   354     -0.33877    1.18773
  1   355     -0.32993    1.14475
  1   356     -0.31604    1.07614
  1   357     -0.29682    0.98023


Fermi level: -0.30078

No gap

Forces in eV/Ang:
  0 Pd   -0.01372   -0.00972   -0.01838
  1 Au   -0.00193    0.00253   -0.01368
  2 Pd    0.00889    0.00051    0.01410
  3 Pd    0.00823   -0.00769    0.00590
  4 Au    0.01261   -0.00935   -0.01375
  5 Pd   -0.00504   -0.00186    0.01338
  6 Pd    0.00103   -0.01484   -0.00078
  7 Au    0.02125    0.00319   -0.00288
  8 Pd   -0.01130   -0.00657    0.01345
  9 Pd   -0.00424    0.00967    0.02443
 10 Pd   -0.00787   -0.01028   -0.00742
 11 Pd   -0.00747    0.00130    0.00128
 12 Pd    0.00250    0.00357   -0.02031
 13 Pd   -0.00026    0.01204   -0.01129
 14 Pd   -0.00159   -0.00650   -0.01504
 15 Pd   -0.00630   -0.00658   -0.01616
 16 Au   -0.00979    0.00039   -0.01308
 17 Pd    0.01155   -0.01014   -0.00979
 18 Pd   -0.01439   -0.00321    0.00631
 19 Pd   -0.00676    0.00546   -0.01314
 20 Au    0.00780    0.00807   -0.00983
 21 Pd   -0.00867    0.00729   -0.01209
 22 Pd   -0.00434    0.00946    0.00452
 23 Pd    0.00889   -0.00164    0.01189
 24 Pd    0.00119    0.01114   -0.00793
 25 Pd   -0.01154    0.00420    0.01411
 26 Pd    0.00780   -0.01563    0.02008
 27 Pd    0.00962   -0.00649    0.00871
 28 Pd    0.00577   -0.00563    0.03558
 29 Pd   -0.00099    0.00334    0.03060
 30 Pd   -0.00319   -0.02056   -0.02167
 31 Au    0.01857    0.00777   -0.00848
 32 Pd    0.01061    0.00301    0.02602
 33 Au   -0.01377    0.01010    0.01510
 34 Pd   -0.00602    0.01441    0.01380
 35 Pd    0.01480    0.00600    0.00238
 36 Pd   -0.00627    0.00587   -0.01580
 37 Pd   -0.01167   -0.00208    0.00617
 38 Pd    0.00320    0.00331   -0.02067
 39 Pd    0.01372   -0.00505   -0.01646
 40 Pd    0.02120   -0.00269    0.00131
 41 Pd   -0.00056   -0.00651    0.00523
 42 Pd   -0.00711    0.00546   -0.00876
 43 Au   -0.00553    0.01193   -0.00435
 44 Au   -0.01235   -0.00251   -0.00452
 45 Au   -0.00539    0.00216    0.01201
 46 Au    0.00744   -0.00750   -0.01182
 47 Pd   -0.00289    0.00048    0.01530

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.990    28.990   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    129.809   129.809   1.3% ||
Hamiltonian:                                17.834     0.089   0.0% |
 Atomic:                                     3.143     1.721   0.0% |
  XC Correction:                             1.422     1.422   0.0% |
 Calculate atomic Hamiltonians:             10.005    10.005   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 4.546     4.546   0.0% |
LCAO initialization:                       133.093     0.386   0.0% |
 LCAO eigensolver:                           7.874     0.003   0.0% |
  Calculate projections:                     0.087     0.087   0.0% |
  DenseAtomicCorrection:                     0.052     0.052   0.0% |
  Distribute overlap matrix:                 0.019     0.019   0.0% |
  Orbital Layouts:                           0.864     0.864   0.0% |
  Potential matrix:                          6.777     6.777   0.1% |
  Sum over cells:                            0.072     0.072   0.0% |
 LCAO to grid:                             123.297   123.297   1.2% |
 Set positions (LCAO WFS):                   1.536     0.378   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.829     0.829   0.0% |
  ST tci:                                    0.262     0.262   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.773     0.773   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                                9908.682   489.167   4.8% |-|
 Davidson:                                8189.428  1538.282  15.0% |-----|
  Apply H:                                 835.991   818.913   8.0% |--|
   HMM T:                                   17.078    17.078   0.2% |
  Subspace diag:                          1394.232     0.041   0.0% |
   calc_h_matrix:                         1038.120   211.806   2.1% ||
    Apply H:                               826.314   808.602   7.9% |--|
     HMM T:                                 17.712    17.712   0.2% |
   diagonalize:                             34.028    34.028   0.3% |
   rotate_psi:                             322.042   322.042   3.1% ||
  calc. matrices:                         2971.477  1335.245  13.0% |----|
   Apply H:                               1636.232  1602.518  15.6% |-----|
    HMM T:                                  33.714    33.714   0.3% |
  diagonalize:                             769.533   769.533   7.5% |--|
  rotate_psi:                              679.914   679.914   6.6% |--|
 Density:                                  775.941     0.008   0.0% |
  Atomic density matrices:                   2.901     2.901   0.0% |
  Mix:                                     294.089   294.089   2.9% ||
  Multipole moments:                         0.135     0.135   0.0% |
  Pseudo density:                          478.806   478.799   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              425.595     2.109   0.0% |
  Atomic:                                   85.895    54.979   0.5% |
   XC Correction:                           30.915    30.915   0.3% |
  Calculate atomic Hamiltonians:           234.460   234.460   2.3% ||
  Communicate:                               0.741     0.741   0.0% |
  Poisson:                                   1.064     1.064   0.0% |
  XC 3D grid:                              101.328   101.328   1.0% |
 Orthonormalize:                            28.552     0.003   0.0% |
  calc_s_matrix:                             4.554     4.554   0.0% |
  inverse-cholesky:                          0.496     0.496   0.0% |
  projections:                              16.010    16.010   0.2% |
  rotate_psi_s:                              7.490     7.490   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      46.064    46.064   0.4% |
-------------------------------------------------------------------
Total:                                             10265.295 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 02:46:42 2023
