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

User:   lacmarco@node026.cluster
Date:   Fri Mar 24 09:09:37 2023
Arch:   x86_64
Pid:    56802
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.05 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                         Pd             Pd        
                   Au             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                PAu            PPd                
          Pd             Pd             Pd        
                   Pd     Au      Au              
             Au     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       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 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     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 Au     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 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 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 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 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 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    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 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:13:27  -178.109008
iter:   2 09:14:45  -166.134323  -1.32  -1.20
iter:   3 09:16:03  -158.557850  -1.52  -1.27
iter:   4 09:17:21  -158.611863  -0.60  -1.32
iter:   5 09:18:39  -149.316330  -1.31  -1.56
iter:   6 09:19:55  -142.134178  -2.09  -1.72
iter:   7 09:21:19  -139.759133  -2.24  -1.83
iter:   8 09:22:39  -139.058487  -2.36  -1.88
iter:   9 09:23:55  -138.554228  -2.39  -1.96
iter:  10 09:25:12  -138.059210  -2.56  -2.04
iter:  11 09:26:29  -137.904109  -3.10  -2.18
iter:  12 09:27:46  -137.644005  -2.97  -2.23
iter:  13 09:29:02  -137.497087  -3.09  -2.40
iter:  14 09:30:18  -137.469140c -3.41  -2.53
iter:  15 09:31:35  -137.448920c -3.89  -2.67
iter:  16 09:32:51  -137.447836c -4.03  -2.76
iter:  17 09:34:07  -137.456891c -4.05  -2.83
iter:  18 09:35:23  -137.433201c -4.46  -2.80
iter:  19 09:36:39  -137.434066c -4.48  -3.01
iter:  20 09:37:55  -137.432964c -4.83  -3.13
iter:  21 09:39:11  -137.432684c -5.36  -3.23
iter:  22 09:40:26  -137.432481c -5.42  -3.31
iter:  23 09:41:42  -137.436356c -5.47  -3.40
iter:  24 09:42:58  -137.431961c -5.28  -3.29
iter:  25 09:44:14  -137.431779c -5.62  -3.56
iter:  26 09:45:30  -137.431270c -5.94  -3.69
iter:  27 09:46:46  -137.431055c -6.27  -3.81
iter:  28 09:48:02  -137.430915c -6.32  -3.93
iter:  29 09:49:18  -137.431304c -6.50  -3.96
iter:  30 09:50:30  -137.430759c -6.52  -3.83
iter:  31 09:51:37  -137.430734c -6.57  -4.13c
iter:  32 09:53:03  -137.430708c -7.22  -4.20c
iter:  33 09:54:45  -137.430675c -7.16  -4.25c
iter:  34 09:56:04  -137.430660c -7.30  -4.33c
iter:  35 09:57:12  -137.430775c -7.36  -4.38c
iter:  36 09:58:53  -137.430659c -7.62c -4.22c

Converged after 36 iterations.

Dipole moment: (-156.325655, 1.218087, -0.012443) |e|*Ang

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

Kinetic:       -223.517869
Potential:      +22.085675
External:        +0.000000
XC:             +68.789871
Entropy (-ST):   -2.622659
Local:           -3.477007
--------------------------
Free energy:   -138.741988
Extrapolated:  -137.430659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40677    1.51575
  0   358     -0.38107    1.41534
  0   359     -0.36375    1.34118
  0   360     -0.34831    1.27130

  1   357     -0.34057    1.23505
  1   358     -0.32509    1.16076
  1   359     -0.29916    1.03248
  1   360     -0.28569    0.96516


Fermi level: -0.29266

No gap

Forces in eV/Ang:
  0 Pd    0.01818   -0.12889    0.41430
  1 Au    0.01193    0.00331   -0.04549
  2 Pd    0.09917    0.00037   -0.11947
  3 Pd    0.03675    0.01327   -0.05052
  4 Pd   -0.09048    0.19209   -0.32325
  5 Pd    0.08387   -0.01820   -0.45583
  6 Pd   -0.18313    0.07948   -0.12781
  7 Pd   -0.07942   -0.18418   -0.16737
  8 Au   -0.08979   -0.16269   -0.04188
  9 Pd   -0.05772   -0.18848    0.06097
 10 Au    0.07523    0.06395   -0.17446
 11 Pd   -0.04062   -0.25657    0.13307
 12 Au    0.22482   -0.02659    0.02332
 13 Pd   -0.01656   -0.24509   -0.17460
 14 Pd   -0.12502   -0.00465    0.13775
 15 Pd   -0.31385    0.11185    0.03425
 16 Au   -0.03159   -0.16724    0.35538
 17 Pd    0.27085   -0.04297    0.25958
 18 Pd    0.17603   -0.11130    0.46987
 19 Pd    0.08783   -0.01663    0.34735
 20 Pd   -0.07361    0.10659   -0.13787
 21 Pd   -0.14621   -0.05453   -0.01697
 22 Pd   -0.05720    0.05197   -0.29410
 23 Pd    0.02401    0.01571   -0.29256
 24 Pd    0.04268   -0.05971    0.24048
 25 Pd    0.22534   -0.05088    0.23713
 26 Pd   -0.07163   -0.11496    0.10964
 27 Pd    0.00276    0.04357    0.13873
 28 Au   -0.10325    0.21931   -0.70172
 29 Pd   -0.33553   -0.03120   -0.26792
 30 Pd    0.20053    0.13104   -0.05274
 31 Au   -0.04495    0.05380   -0.11355
 32 Pd    0.07066   -0.02465   -0.13064
 33 Pd    0.22724    0.18180   -0.13398
 34 Pd   -0.16200    0.00672    0.33694
 35 Pd    0.13983    0.21416   -0.05833
 36 Pd   -0.11210    0.09774    0.02452
 37 Pd   -0.05608    0.16261    0.19527
 38 Au    0.05436    0.17952   -0.23257
 39 Pd    0.10724    0.03727   -0.01627
 40 Pd    0.17361   -0.11419   -0.03079
 41 Pd    0.03639   -0.08918   -0.11283
 42 Pd   -0.03257   -0.09431    0.13411
 43 Pd   -0.03636    0.05827    0.33616
 44 Au   -0.14356    0.00647    0.56483
 45 Pd   -0.00855    0.18661    0.01319
 46 Pd    0.03370   -0.03639   -0.33578
 47 Au   -0.00864    0.00244    0.04317

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282703   -0.012889   10.041430    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077265    2.198976    9.995451    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598024    4.030886   10.807440    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796595    1.833531   10.814334    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271838    3.683617   11.606449    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494087    1.463943   11.593191    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955352    3.305915   12.445379    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170537    1.080904   12.441423    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.681534    2.915257   13.273358    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889555    0.714033   13.283643    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.390816    2.571481   14.079487    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584045    0.340784   14.110240    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.098555    2.195986   14.918652    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279230   -0.024509   14.898859    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780418    1.831739   15.749481    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.556721    4.042034   15.739131    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.482541    1.449039   16.590631    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307971    3.660112   16.581051    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196082    1.088192   17.421467    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982448    3.296305   17.409215    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887966    0.743541   18.180079    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675893    2.926074   18.192169    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582386    0.371637   18.983843    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385694    2.566657   18.983997    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875526    4.391319   10.024048    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688979    6.590847   10.023713    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171316    8.416643   10.830350    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383568    6.233851   10.833259    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.860933    8.083629   11.568601    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042519    5.859933   11.611982    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.584090    7.708362   12.452886    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.764356    5.501993   12.446805    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287952    7.326352   13.264483    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508424    5.148352   13.264148    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.957465    6.963048   14.130627    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192462    4.785147   14.091100    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655234    6.605709   14.918772    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865651    4.413551   14.935847    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.388729    6.247446   15.712450    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189203    8.431866   15.734079    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093433    5.851634   16.552014    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874897    8.052780   16.543810    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765594    5.487182   17.387891    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.560401    7.701084   17.408095    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.471343    5.130819   18.250349    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280031    7.347478   18.195185    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.181849    4.760092   18.979675    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.972801    6.962620   19.017570    ( 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 10:01:31  -142.225579  -1.52
iter:   2 10:03:11  -144.705939  -1.75  -1.95
iter:   3 10:04:43  -143.749831  -1.97  -1.89
iter:   4 10:06:26  -138.186281  -2.66  -1.90
iter:   5 10:07:49  -137.860690  -3.02  -2.45
iter:   6 10:09:13  -137.811477  -3.51  -2.57
iter:   7 10:10:52  -137.771991c -3.85  -2.61
iter:   8 10:12:18  -137.729354c -3.58  -2.71
iter:   9 10:13:39  -137.707052c -4.00  -2.85
iter:  10 10:15:00  -137.705958c -4.58  -3.07
iter:  11 10:16:20  -137.704490c -4.72  -3.14
iter:  12 10:17:40  -137.704445c -4.67  -3.27
iter:  13 10:19:00  -137.705142c -5.05  -3.44
iter:  14 10:20:21  -137.706549c -5.52  -3.47
iter:  15 10:21:40  -137.703614c -5.45  -3.42
iter:  16 10:22:54  -137.702865c -5.32  -3.68
iter:  17 10:24:00  -137.702623c -5.64  -3.85
iter:  18 10:25:09  -137.702592c -6.31  -3.90
iter:  19 10:26:20  -137.702614c -6.53  -3.95
iter:  20 10:27:31  -137.702639c -6.37  -4.02c
iter:  21 10:28:41  -137.702633c -6.43  -3.99
iter:  22 10:29:52  -137.702604c -7.01  -4.18c
iter:  23 10:31:02  -137.702611c -7.05  -4.27c
iter:  24 10:32:06  -137.702655c -6.81  -4.34c
iter:  25 10:33:06  -137.702668c -6.99  -4.50c
iter:  26 10:34:06  -137.702650c -7.57c -4.63c

Converged after 26 iterations.

Dipole moment: (-152.979510, 3.254470, -0.013370) |e|*Ang

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

Kinetic:       -233.734929
Potential:      +31.109344
External:        +0.000000
XC:             +69.712954
Entropy (-ST):   -2.618538
Local:           -3.480751
--------------------------
Free energy:   -139.011919
Extrapolated:  -137.702650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40987    1.49644
  0   358     -0.38661    1.40387
  0   359     -0.36920    1.32856
  0   360     -0.35627    1.26972

  1   357     -0.34673    1.22495
  1   358     -0.33263    1.15704
  1   359     -0.30626    1.02652
  1   360     -0.29481    0.96925


Fermi level: -0.30096

No gap

Forces in eV/Ang:
  0 Pd    0.03622   -0.08545    0.12673
  1 Au    0.00687   -0.03646   -0.04315
  2 Pd    0.04902   -0.03007   -0.03491
  3 Pd   -0.02829    0.04823   -0.04053
  4 Pd   -0.04282    0.03207   -0.22462
  5 Pd   -0.00538    0.04463   -0.22237
  6 Pd   -0.11832    0.01058    0.01326
  7 Pd    0.00678    0.07543    0.01328
  8 Au   -0.01014   -0.05981   -0.00442
  9 Pd    0.02241   -0.09057   -0.03208
 10 Au    0.01873    0.00198    0.04562
 11 Pd   -0.01091   -0.05004   -0.07156
 12 Au   -0.06146   -0.00100    0.02712
 13 Pd   -0.01228    0.07890    0.02800
 14 Pd    0.04011    0.01367    0.01898
 15 Pd    0.03644    0.04837    0.03136
 16 Au    0.12546    0.04882   -0.20060
 17 Pd   -0.00334   -0.01823   -0.07286
 18 Pd    0.07529   -0.06257    0.18902
 19 Pd    0.05528   -0.03070    0.23516
 20 Pd   -0.00518    0.00054   -0.02496
 21 Pd   -0.07466    0.01350    0.03644
 22 Pd   -0.12882   -0.01364   -0.06752
 23 Pd    0.01492    0.02471   -0.08794
 24 Pd    0.04062   -0.04047    0.11796
 25 Pd    0.17710   -0.04946    0.11683
 26 Pd   -0.02829   -0.01227   -0.00178
 27 Pd   -0.00464    0.00115   -0.02404
 28 Au   -0.02413    0.00146   -0.30597
 29 Pd   -0.06037    0.03911   -0.15624
 30 Pd   -0.11466    0.02917    0.06351
 31 Au   -0.09682    0.14086    0.10360
 32 Pd    0.10066    0.03918   -0.04785
 33 Pd   -0.01994   -0.00342   -0.03196
 34 Pd   -0.00240    0.01382   -0.10183
 35 Pd    0.06545   -0.01220   -0.01923
 36 Pd   -0.01273   -0.01548   -0.00372
 37 Pd   -0.00019    0.02588    0.00255
 38 Au   -0.03034   -0.09074    0.16218
 39 Pd   -0.01352    0.00193    0.03698
 40 Pd    0.01818   -0.01874    0.06197
 41 Pd   -0.00572   -0.08604    0.02475
 42 Pd    0.02904   -0.01315    0.17061
 43 Pd    0.06506   -0.09490    0.19188
 44 Au   -0.06216    0.08347    0.18331
 45 Pd   -0.00794    0.01178   -0.03287
 46 Pd    0.02307    0.04391   -0.16841
 47 Au   -0.01945    0.04262   -0.00727

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287790   -0.027092   10.068216    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078448    2.194411    9.988781    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606818    4.027060   10.799924    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793930    1.840023   10.807870    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264056    3.692632   11.569513    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495551    1.469168   11.553142    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935566    3.309303   12.443794    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169365    1.085802   12.438826    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.677939    2.903457   13.271721    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890933    0.697650   13.281114    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.395133    2.573373   14.080832    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581612    0.327824   14.104525    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.096480    2.195176   14.922709    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277239   -0.020729   14.897953    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782328    1.833363   15.755433    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.553322    4.051071   15.744009    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.497732    1.450977   16.574157    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314489    3.656685   16.578414    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210198    1.077358   17.457622    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991750    3.291964   17.448113    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885418    0.746343   18.173360    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662622    2.926398   18.196382    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564490    0.371230   18.967691    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388212    2.570211   18.965280    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881800    4.384627   10.045258    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.717344    6.583235   10.044694    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.165872    8.412130   10.832934    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383048    6.235115   10.833750    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.855209    8.089438   11.511585    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.026216    5.864121   11.585185    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.574608    7.715442   12.459634    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.750855    5.521337   12.457106    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.302602    7.330717   13.255030    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.511707    5.152577   13.256637    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.953005    6.964983   14.126278    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.204394    4.789081   14.087152    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.650737    6.606240   14.918925    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864189    4.421020   14.941178    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.386254    6.240476   15.727171    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.190228    8.433068   15.738379    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.100204    5.846315   16.559129    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875100    8.039520   16.544074    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768463    5.483086   17.413089    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.567766    7.690474   17.441187    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.459734    5.141631   18.288211    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278798    7.353766   18.191331    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.185656    4.764760   18.949586    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.970099    6.968118   19.017750    ( 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 10:35:32  -139.817650  -1.89
iter:   2 10:36:32  -138.907816  -2.12  -2.09
iter:   3 10:37:33  -138.332553  -2.85  -2.30
iter:   4 10:38:30  -138.090006  -3.31  -2.35
iter:   5 10:39:30  -137.830860  -3.84  -2.48
iter:   6 10:40:30  -137.812136c -3.91  -2.90
iter:   7 10:41:30  -137.805299c -4.43  -2.99
iter:   8 10:42:30  -137.801071c -4.35  -3.11
iter:   9 10:43:26  -137.800532c -4.77  -3.24
iter:  10 10:44:32  -137.800102c -4.89  -3.36
iter:  11 10:45:50  -137.808291c -5.08  -3.54
iter:  12 10:47:09  -137.800031c -5.31  -3.25
iter:  13 10:48:26  -137.799763c -5.80  -3.69
iter:  14 10:49:44  -137.799516c -5.89  -3.76
iter:  15 10:51:02  -137.799343c -5.97  -3.91
iter:  16 10:52:20  -137.799265c -6.16  -4.08c
iter:  17 10:53:43  -137.799456c -6.50  -4.17c
iter:  18 10:55:01  -137.799259c -6.77  -4.05c
iter:  19 10:56:19  -137.799207c -6.81  -4.23c
iter:  20 10:57:38  -137.799225c -7.08  -4.38c
iter:  21 10:58:58  -137.799204c -7.07  -4.48c
iter:  22 11:00:16  -137.799206c -7.51c -4.62c

Converged after 22 iterations.

Dipole moment: (-152.115604, 3.496084, -0.012425) |e|*Ang

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

Kinetic:       -237.296947
Potential:      +33.977042
External:        +0.000000
XC:             +70.281338
Entropy (-ST):   -2.608928
Local:           -3.456174
--------------------------
Free energy:   -139.103670
Extrapolated:  -137.799206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41709    1.49093
  0   358     -0.39388    1.39795
  0   359     -0.37170    1.30074
  0   360     -0.36337    1.26238

  1   357     -0.35440    1.22013
  1   358     -0.34156    1.15826
  1   359     -0.31218    1.01272
  1   360     -0.29975    0.95061


Fermi level: -0.30964

No gap

Forces in eV/Ang:
  0 Pd    0.04517   -0.04451    0.00008
  1 Au    0.00020   -0.04447   -0.03484
  2 Pd   -0.02815   -0.00956    0.03624
  3 Pd   -0.04578    0.03497   -0.01409
  4 Pd   -0.01779   -0.03133   -0.09442
  5 Pd   -0.02049    0.05385   -0.07255
  6 Pd   -0.02469   -0.00567    0.03954
  7 Pd   -0.00580    0.09920    0.05203
  8 Au   -0.00005    0.03167   -0.02560
  9 Pd    0.03370    0.02796   -0.03717
 10 Au   -0.03594    0.04820   -0.12232
 11 Pd   -0.02607    0.01997   -0.12162
 12 Au    0.01783   -0.00515    0.08945
 13 Pd    0.04754   -0.01961    0.07706
 14 Pd    0.03601    0.00844   -0.02462
 15 Pd    0.04959    0.01791    0.04069
 16 Au    0.02917   -0.03652   -0.08325
 17 Pd   -0.01227    0.00311   -0.08179
 18 Pd   -0.00678    0.01087    0.06095
 19 Pd    0.00267   -0.02349    0.07266
 20 Pd    0.02724   -0.03288    0.02370
 21 Pd    0.05683    0.00116    0.02150
 22 Pd   -0.06695    0.03220   -0.07579
 23 Pd   -0.03117    0.01999   -0.04726
 24 Pd    0.04279   -0.00434    0.07358
 25 Pd    0.10467   -0.06740    0.04084
 26 Pd   -0.01226    0.04935   -0.06685
 27 Pd    0.00302   -0.00901   -0.02743
 28 Au    0.00753   -0.00725   -0.16376
 29 Pd    0.02583    0.00972   -0.09980
 30 Pd   -0.06966    0.02427    0.10365
 31 Au   -0.05726   -0.00575    0.06562
 32 Pd   -0.05502   -0.01472    0.07695
 33 Pd   -0.02252   -0.02703    0.01650
 34 Pd    0.00486    0.01184   -0.09778
 35 Pd   -0.04065   -0.00252   -0.03063
 36 Pd    0.05228   -0.01049    0.08094
 37 Pd    0.01144   -0.05352    0.03449
 38 Au   -0.01257   -0.03977    0.04510
 39 Pd   -0.03822   -0.03016    0.00196
 40 Pd    0.01238    0.00884   -0.02183
 41 Pd    0.03706   -0.01801    0.00098
 42 Pd    0.01490    0.00035    0.10896
 43 Pd   -0.00102   -0.00197    0.07347
 44 Au   -0.00969   -0.00807    0.09494
 45 Pd    0.02625   -0.04625    0.01747
 46 Pd   -0.01766    0.05481   -0.03194
 47 Au   -0.03115    0.03166    0.01612

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296820   -0.041055   10.084137    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.079100    2.185965    9.980323    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.607354    4.024107   10.800855    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786467    1.848022   10.802542    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257144    3.693954   11.536550    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494121    1.479097   11.520543    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.921665    3.310807   12.447477    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167025    1.100303   12.443478    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.675365    2.901448   13.266700    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895807    0.692933   13.275303    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.392415    2.582165   14.060819    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576218    0.322411   14.085690    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.101168    2.193745   14.938035    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283366   -0.025261   14.906943    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786909    1.835217   15.755854    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.555439    4.058772   15.752488    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507761    1.444160   16.559599    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318670    3.655243   16.568377    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217031    1.073265   17.487107    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996967    3.286501   17.478900    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887557    0.743877   18.172495    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664009    2.926013   18.201071    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546595    0.376553   18.946173    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384844    2.574823   18.947037    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891257    4.380554   10.067784    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.747191    6.569450   10.062176    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.160959    8.416280   10.825324    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383328    6.234818   10.831585    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.852752    8.093436   11.455439    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.019353    5.866854   11.556154    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.562918    7.723559   12.477202    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.736321    5.528863   12.469618    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.301081    7.329937   13.261154    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.512510    5.152505   13.254424    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.949910    6.967614   14.114139    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.204820    4.792978   14.080248    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655368    6.606114   14.931435    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864614    4.418024   14.950943    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.384069    6.234003   15.736862    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186260    8.429495   15.740182    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106952    5.844078   16.558300    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881199    8.030408   16.542900    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771428    5.480315   17.441165    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570088    7.686688   17.469639    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.451840    5.144810   18.324675    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282136    7.351693   18.192582    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.184951    4.774380   18.928563    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.964241    6.975088   19.020784    ( 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 11:02:07  -139.126322  -2.04
iter:   2 11:03:24  -138.975118  -2.25  -2.18
iter:   3 11:04:42  -138.913509c -2.83  -2.31
iter:   4 11:06:00  -137.912691  -3.33  -2.23
iter:   5 11:07:17  -137.861967  -4.10  -2.78
iter:   6 11:08:34  -137.853407c -4.16  -3.02
iter:   7 11:09:52  -137.848551c -4.49  -3.11
iter:   8 11:11:06  -137.846991c -4.63  -3.24
iter:   9 11:12:22  -137.846500c -5.00  -3.35
iter:  10 11:13:38  -137.855506c -5.01  -3.44
iter:  11 11:14:52  -137.845619c -5.11  -3.21
iter:  12 11:16:01  -137.845528c -5.58  -3.73
iter:  13 11:17:10  -137.845524c -5.88  -3.82
iter:  14 11:18:19  -137.845356c -6.02  -3.94
iter:  15 11:19:28  -137.845359c -6.06  -4.05c
iter:  16 11:20:37  -137.845270c -6.41  -4.11c
iter:  17 11:21:47  -137.845252c -6.61  -4.07c
iter:  18 11:23:01  -137.845150c -6.95  -4.15c
iter:  19 11:24:21  -137.845101c -7.01  -4.36c
iter:  20 11:25:40  -137.845122c -7.08  -4.48c
iter:  21 11:26:58  -137.845170c -7.37  -4.63c
iter:  22 11:28:11  -137.845174c -7.58c -4.77c

Converged after 22 iterations.

Dipole moment: (-151.061321, 4.363308, -0.012185) |e|*Ang

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

Kinetic:       -239.779953
Potential:      +35.946889
External:        +0.000000
XC:             +70.737832
Entropy (-ST):   -2.598066
Local:           -3.450909
--------------------------
Free energy:   -139.144207
Extrapolated:  -137.845174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42812    1.49181
  0   358     -0.40293    1.39058
  0   359     -0.37929    1.28606
  0   360     -0.37085    1.24687

  1   357     -0.36324    1.21079
  1   358     -0.35165    1.15481
  1   359     -0.31919    0.99375
  1   360     -0.30543    0.92513


Fermi level: -0.32044

No gap

Forces in eV/Ang:
  0 Pd    0.00923   -0.00129   -0.03992
  1 Au   -0.00477   -0.00695   -0.02155
  2 Pd   -0.04884    0.00388    0.03962
  3 Pd   -0.03114   -0.00469   -0.00696
  4 Pd    0.03663   -0.03030   -0.02222
  5 Pd   -0.02529   -0.01370   -0.00027
  6 Pd    0.00206   -0.01426    0.05143
  7 Pd    0.00646    0.02422    0.05912
  8 Au   -0.01654    0.06570    0.00904
  9 Pd   -0.00948    0.04574   -0.03536
 10 Au   -0.00989   -0.01820   -0.05210
 11 Pd   -0.00290    0.04530   -0.07373
 12 Au   -0.01473   -0.00851    0.04607
 13 Pd    0.01385    0.03202    0.06244
 14 Pd    0.05127   -0.02466   -0.02529
 15 Pd    0.04903   -0.04093    0.03592
 16 Au    0.00175   -0.01651   -0.10058
 17 Pd   -0.03844   -0.00184   -0.07059
 18 Pd   -0.04636    0.03281   -0.02052
 19 Pd   -0.01619   -0.00373   -0.02179
 20 Pd    0.01401   -0.02749    0.01723
 21 Pd    0.08335   -0.00016   -0.00651
 22 Pd    0.00466    0.03668   -0.00037
 23 Pd   -0.03231    0.00618   -0.00132
 24 Pd    0.01547    0.01607   -0.01080
 25 Pd    0.00494   -0.04641    0.00056
 26 Pd    0.00476    0.03825   -0.01947
 27 Pd    0.03975   -0.01076    0.01553
 28 Au    0.03711   -0.02774   -0.04414
 29 Pd    0.04068    0.01562   -0.01490
 30 Pd   -0.02421    0.00696    0.05085
 31 Au   -0.00035   -0.00175    0.06108
 32 Pd   -0.06964    0.01307    0.01589
 33 Pd   -0.05611    0.00544    0.02029
 34 Pd    0.02029    0.00764   -0.05641
 35 Pd   -0.03597   -0.01836   -0.03898
 36 Pd    0.01201   -0.00853    0.06966
 37 Pd    0.01931   -0.03454    0.04305
 38 Au    0.00041   -0.03465    0.05254
 39 Pd    0.02001   -0.02319   -0.00940
 40 Pd    0.02350    0.02180   -0.07165
 41 Pd    0.00641    0.00994   -0.06128
 42 Pd   -0.00733    0.00556    0.04398
 43 Pd    0.00124    0.01706    0.00895
 44 Au    0.02257   -0.01051    0.00729
 45 Pd    0.00184   -0.04971    0.03241
 46 Pd   -0.04083    0.02382    0.05856
 47 Au   -0.01195    0.00688    0.03096

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300251   -0.045576   10.085834    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078763    2.183053    9.975229    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602338    4.023706   10.805030    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780965    1.849585   10.799912    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259459    3.691775   11.523121    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491050    1.479697   11.509251    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.916947    3.309851   12.454135    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167006    1.106001   12.451083    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.672167    2.907840   13.266566    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895491    0.695812   13.269691    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.391229    2.581990   14.049759    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574444    0.325133   14.072636    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.100855    2.192229   14.947308    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286118   -0.022669   14.915939    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794014    1.832587   15.753696    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560693    4.056244   15.759218    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.511080    1.440293   16.543920    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316106    3.654302   16.558154    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214272    1.075344   17.494893    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997006    3.284539   17.486579    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889295    0.740506   18.173486    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673247    2.925753   18.201460    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.541998    0.382391   18.939538    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380377    2.576859   18.940735    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895741    4.381032   10.073428    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.756796    6.560063   10.068219    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159900    8.421178   10.821936    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388371    6.233652   10.833635    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.856135    8.091951   11.431717    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.020664    5.869595   11.545431    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.557472    7.727072   12.487474    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.732152    5.531867   12.480248    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293397    7.331694   13.263174    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506633    5.154143   13.255484    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.950939    6.969280   14.105421    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.201797    4.792490   14.073436    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657061    6.605392   14.942818    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866826    4.414224   14.959423    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383678    6.228406   15.745792    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.188449    8.426080   15.739640    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.112403    5.845567   16.549549    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883365    8.028485   16.534560    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771209    5.479812   17.454779    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571168    7.687444   17.480232    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.451697    5.145000   18.337827    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282906    7.346151   18.196661    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.180075    4.779549   18.928212    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.961320    6.977791   19.025461    ( 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 11:30:05  -137.963671  -2.72
iter:   2 11:31:26  -137.952091  -3.26  -2.74
iter:   3 11:32:47  -137.961335c -3.80  -2.81
iter:   4 11:34:10  -137.867454c -4.25  -2.72
iter:   5 11:35:30  -137.863510c -4.80  -3.25
iter:   6 11:36:50  -137.862407c -4.89  -3.38
iter:   7 11:38:10  -137.861912c -5.03  -3.51
iter:   8 11:39:30  -137.861528c -5.41  -3.66
iter:   9 11:40:51  -137.861406c -5.67  -3.77
iter:  10 11:42:10  -137.861871c -5.73  -3.91
iter:  11 11:43:29  -137.861097c -5.97  -3.70
iter:  12 11:44:49  -137.860945c -6.25  -3.89
iter:  13 11:46:09  -137.860913c -6.69  -4.20c
iter:  14 11:47:28  -137.860900c -6.77  -4.27c
iter:  15 11:48:47  -137.860939c -6.65  -4.40c
iter:  16 11:50:06  -137.860914c -7.18  -4.61c
iter:  17 11:51:24  -137.860903c -7.38  -4.55c
iter:  18 11:52:43  -137.860929c -7.61c -4.51c

Converged after 18 iterations.

Dipole moment: (-151.225623, 4.422241, -0.012248) |e|*Ang

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

Kinetic:       -241.017409
Potential:      +36.940960
External:        +0.000000
XC:             +70.953009
Entropy (-ST):   -2.593368
Local:           -3.440805
--------------------------
Free energy:   -139.157613
Extrapolated:  -137.860929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43367    1.49256
  0   358     -0.40803    1.38956
  0   359     -0.38576    1.29123
  0   360     -0.37426    1.23776

  1   357     -0.36909    1.21326
  1   358     -0.35594    1.14970
  1   359     -0.32269    0.98455
  1   360     -0.30885    0.91558


Fermi level: -0.32578

No gap

Forces in eV/Ang:
  0 Pd   -0.01031    0.00435   -0.01566
  1 Au   -0.00468    0.00975   -0.00335
  2 Pd   -0.01467   -0.00818    0.03528
  3 Pd   -0.00828   -0.01237   -0.00036
  4 Pd    0.01282   -0.01484    0.00296
  5 Pd   -0.01419   -0.01448    0.00800
  6 Pd    0.01822    0.00088    0.01263
  7 Pd   -0.00020   -0.01892    0.00097
  8 Au   -0.00819    0.03688    0.00791
  9 Pd   -0.00944    0.02497   -0.02220
 10 Au   -0.01419   -0.00014   -0.04710
 11 Pd   -0.00621    0.02937   -0.05185
 12 Au    0.00893   -0.00715    0.02709
 13 Pd    0.01213   -0.00759    0.03758
 14 Pd    0.00792   -0.02299   -0.00793
 15 Pd    0.02114   -0.02948    0.01946
 16 Au   -0.01065   -0.01397   -0.01844
 17 Pd   -0.01469    0.00993   -0.00352
 18 Pd   -0.01970    0.00755   -0.02194
 19 Pd   -0.01090    0.00253   -0.02594
 20 Pd   -0.00621   -0.00801   -0.00736
 21 Pd    0.03099   -0.00436   -0.02004
 22 Pd    0.03144    0.01963   -0.00519
 23 Pd   -0.01582   -0.01054   -0.00460
 24 Pd   -0.00430    0.01817   -0.01187
 25 Pd   -0.01144   -0.02293   -0.00803
 26 Pd    0.01255    0.01360    0.00004
 27 Pd    0.02486   -0.00728    0.02257
 28 Au    0.01740   -0.01845   -0.01319
 29 Pd    0.03851    0.01155    0.01080
 30 Pd    0.00999   -0.00044   -0.00581
 31 Au    0.00427   -0.00222    0.01910
 32 Pd   -0.03337    0.00776    0.00868
 33 Pd   -0.02559    0.00251    0.02168
 34 Pd   -0.00253    0.01016   -0.04580
 35 Pd   -0.02593   -0.00153   -0.03302
 36 Pd    0.00805   -0.00163    0.05018
 37 Pd    0.01399   -0.01967    0.03457
 38 Au    0.00485    0.00451    0.01999
 39 Pd    0.01265   -0.00952   -0.00075
 40 Pd    0.00065    0.00295   -0.01300
 41 Pd    0.00033    0.01671   -0.01341
 42 Pd   -0.00502    0.00591    0.02660
 43 Pd   -0.00513    0.01765    0.00251
 44 Au    0.00659    0.00849   -0.01089
 45 Pd   -0.00278   -0.00527    0.01741
 46 Pd   -0.01869   -0.00440    0.02552
 47 Au    0.00267    0.00006   -0.00025

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300004   -0.046938   10.085329    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078062    2.183360    9.973068    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599395    4.022141   10.810963    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778138    1.848648   10.798858    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261331    3.689410   11.518105    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488243    1.478282   11.505405    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.917411    3.309925   12.457591    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166878    1.105280   12.453034    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.670070    2.914230   13.267472    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894298    0.699407   13.264833    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.388894    2.582314   14.039759    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572858    0.329490   14.061109    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.102094    2.190769   14.954065    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288679   -0.023134   14.923855    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797039    1.828752   15.752232    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565073    4.051925   15.764056    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.511220    1.437288   16.536408    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313651    3.655405   16.554797    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211484    1.076386   17.495635    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995920    3.284117   17.486929    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888771    0.738550   18.172384    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679443    2.925077   18.198931    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544298    0.386723   18.936023    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377025    2.576046   18.937405    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896662    4.383438   10.074467    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.759326    6.553833   10.069709    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161165    8.424296   10.820958    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393131    6.232337   10.837282    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.859177    8.089165   11.420599    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.025925    5.872185   11.542681    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556847    7.728289   12.489805    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.730815    5.533208   12.486320    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287272    7.333376   13.264834    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501614    5.154934   13.258616    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.950577    6.971319   14.095933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.197712    4.792352   14.066682    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658683    6.604959   14.953189    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869365    4.410580   14.966860    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.384101    6.227248   15.751757    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.190624    8.423821   15.739659    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.114110    5.846089   16.545999    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884108    8.029720   16.530799    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770664    5.480360   17.463665    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571039    7.689630   17.485114    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.451957    5.146842   18.341653    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282746    7.344242   18.200011    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.176358    4.780588   18.930099    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.960756    6.978867   19.026534    ( 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 11:54:37  -137.901679  -3.07
iter:   2 11:55:50  -137.878234  -3.78  -2.99
iter:   3 11:56:57  -137.873044c -4.38  -3.17
iter:   4 11:57:54  -137.881319c -4.69  -3.25
iter:   5 11:58:53  -137.866629c -5.06  -3.10
iter:   6 11:59:54  -137.866113c -5.28  -3.54
iter:   7 12:00:54  -137.866050c -5.35  -3.67
iter:   8 12:01:49  -137.866019c -5.78  -3.83
iter:   9 12:02:50  -137.866175c -6.09  -3.92
iter:  10 12:03:50  -137.866308c -6.03  -4.00
iter:  11 12:04:50  -137.865948c -6.24  -3.81
iter:  12 12:05:51  -137.865736c -6.43  -3.97
iter:  13 12:07:07  -137.865696c -6.92  -4.32c
iter:  14 12:08:02  -137.865661c -7.15  -4.38c
iter:  15 12:09:01  -137.865719c -7.09  -4.47c
iter:  16 12:10:00  -137.865664c -7.37  -4.56c
iter:  17 12:11:10  -137.865667c -7.51c -4.51c

Converged after 17 iterations.

Dipole moment: (-151.281917, 4.477493, -0.013399) |e|*Ang

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

Kinetic:       -241.574808
Potential:      +37.412326
External:        +0.000000
XC:             +71.036687
Entropy (-ST):   -2.591978
Local:           -3.443883
--------------------------
Free energy:   -139.161656
Extrapolated:  -137.865667

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43535    1.49311
  0   358     -0.40959    1.38963
  0   359     -0.38856    1.29699
  0   360     -0.37566    1.23712

  1   357     -0.37160    1.21788
  1   358     -0.35689    1.14679
  1   359     -0.32312    0.97901
  1   360     -0.30994    0.91331


Fermi level: -0.32732

No gap

Forces in eV/Ang:
  0 Pd   -0.00526   -0.00419    0.00016
  1 Au   -0.00398    0.01258    0.00899
  2 Pd    0.00114   -0.00163    0.01855
  3 Pd   -0.00102   -0.00355    0.00626
  4 Pd    0.00921    0.00204    0.01104
  5 Pd   -0.00906   -0.01672    0.00746
  6 Pd    0.00335   -0.00052    0.00447
  7 Pd    0.00306   -0.01699   -0.00374
  8 Au   -0.01695   -0.00162    0.01184
  9 Pd   -0.00437    0.00520   -0.00169
 10 Au    0.01809   -0.00898   -0.00060
 11 Pd   -0.00477   -0.00742   -0.02234
 12 Au   -0.01153    0.00776   -0.01569
 13 Pd   -0.00288   -0.00881   -0.00468
 14 Pd   -0.00519   -0.01638   -0.00813
 15 Pd    0.00419   -0.00697    0.00743
 16 Au   -0.00213    0.00008   -0.01034
 17 Pd    0.00039    0.00301    0.00162
 18 Pd   -0.00213    0.00073   -0.01112
 19 Pd   -0.00224    0.00663   -0.01399
 20 Pd   -0.00283    0.00112   -0.00804
 21 Pd   -0.01006   -0.00499   -0.01759
 22 Pd    0.01763    0.00434    0.00190
 23 Pd   -0.00261   -0.00814   -0.00547
 24 Pd   -0.00558    0.00793   -0.00269
 25 Pd    0.00461   -0.01709   -0.00008
 26 Pd   -0.00127   -0.00134    0.00712
 27 Pd    0.00572    0.00089    0.02354
 28 Au    0.00657   -0.00274    0.01027
 29 Pd    0.01020    0.00597    0.02323
 30 Pd    0.01082   -0.01143   -0.00384
 31 Au    0.01326    0.00939    0.00923
 32 Pd   -0.00199    0.00040    0.01257
 33 Pd   -0.00194    0.02150    0.02752
 34 Pd   -0.00675    0.00926   -0.00026
 35 Pd   -0.00200    0.00504   -0.00334
 36 Pd   -0.01174    0.00820    0.01420
 37 Pd   -0.00484    0.01390    0.02372
 38 Au    0.01216    0.00910   -0.01122
 39 Pd    0.01533   -0.01553   -0.01123
 40 Pd    0.00085   -0.00096   -0.00726
 41 Pd   -0.01010   -0.00255   -0.01258
 42 Pd   -0.00722    0.00360    0.00852
 43 Pd   -0.00762    0.00856    0.00349
 44 Au   -0.00171    0.00652   -0.00891
 45 Pd    0.00664    0.01460    0.01312
 46 Pd    0.00025   -0.01237    0.00253
 47 Au    0.00521    0.00220   -0.01483

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.095    34.094   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    137.476   137.476   1.3% ||
Hamiltonian:                                22.861     0.107   0.0% |
 Atomic:                                     5.681     4.397   0.0% |
  XC Correction:                             1.284     1.284   0.0% |
 Calculate atomic Hamiltonians:             11.447    11.447   0.1% |
 Communicate:                                0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 5.557     5.557   0.1% |
LCAO initialization:                        95.160     0.288   0.0% |
 LCAO eigensolver:                           5.805     0.002   0.0% |
  Calculate projections:                     0.042     0.042   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.055     0.055   0.0% |
  Orbital Layouts:                           0.331     0.331   0.0% |
  Potential matrix:                          5.315     5.315   0.0% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              87.973    87.973   0.8% |
 Set positions (LCAO WFS):                   1.095     0.253   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.578     0.578   0.0% |
  ST tci:                                    0.209     0.209   0.0% |
  mktci:                                     0.054     0.054   0.0% |
PWDescriptor:                                0.660     0.660   0.0% |
Redistribute:                                0.044     0.044   0.0% |
SCF-cycle:                               10570.623   489.519   4.5% |-|
 Davidson:                                8727.048  1592.152  14.6% |-----|
  Apply H:                                 866.893   851.284   7.8% |--|
   HMM T:                                   15.609    15.609   0.1% |
  Subspace diag:                          1579.251     0.039   0.0% |
   calc_h_matrix:                         1208.029   255.839   2.3% ||
    Apply H:                               952.190   935.341   8.6% |--|
     HMM T:                                 16.849    16.849   0.2% |
   diagonalize:                             25.990    25.990   0.2% |
   rotate_psi:                             345.194   345.194   3.2% ||
  calc. matrices:                         3233.785  1465.276  13.4% |----|
   Apply H:                               1768.509  1736.947  15.9% |-----|
    HMM T:                                  31.563    31.563   0.3% |
  diagonalize:                             789.285   789.285   7.2% |--|
  rotate_psi:                              665.683   665.683   6.1% |-|
 Density:                                  815.445     0.007   0.0% |
  Atomic density matrices:                   2.260     2.260   0.0% |
  Mix:                                     315.093   315.093   2.9% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          497.969   497.963   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              503.959     2.105   0.0% |
  Atomic:                                   77.811    39.493   0.4% |
   XC Correction:                           38.318    38.318   0.4% |
  Calculate atomic Hamiltonians:           304.980   304.980   2.8% ||
  Communicate:                               0.335     0.335   0.0% |
  Poisson:                                   1.143     1.143   0.0% |
  XC 3D grid:                              117.585   117.585   1.1% |
 Orthonormalize:                            34.652     0.003   0.0% |
  calc_s_matrix:                             6.173     6.173   0.1% |
  inverse-cholesky:                          0.359     0.359   0.0% |
  projections:                              19.797    19.797   0.2% |
  rotate_psi_s:                              8.321     8.321   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      54.977    54.977   0.5% |
-------------------------------------------------------------------
Total:                                             10915.898 100.0%

Memory usage: 1.36 GiB
Date: Fri Mar 24 12:11:33 2023
