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

User:   lacmarco@node027.cluster
Date:   Thu Mar 23 18:00:39 2023
Arch:   x86_64
Pid:    66484
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: 222.57 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    Pd                 
                         Pd             Pd        
                   Pd             Au              
             Au     Au      Au     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Au          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Au              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                PPd    Pd       Au                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 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 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    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 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     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 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:04:00  -179.723704
iter:   2 18:05:03  -168.486933  -1.27  -1.20
iter:   3 18:06:06  -172.434497  -1.53  -1.26
iter:   4 18:07:08  -171.770552  -1.22  -1.25
iter:   5 18:08:11  -155.318078  -0.69  -1.29
iter:   6 18:09:12  -148.330124  -1.48  -1.62
iter:   7 18:10:15  -141.247704  -1.83  -1.76
iter:   8 18:11:17  -139.375336  -2.10  -1.82
iter:   9 18:12:16  -138.696042  -2.25  -1.92
iter:  10 18:13:08  -139.054935  -2.46  -2.06
iter:  11 18:14:00  -138.804664c -3.06  -2.12
iter:  12 18:14:52  -138.538830  -3.06  -2.14
iter:  13 18:15:45  -138.264570  -3.34  -2.20
iter:  14 18:16:58  -138.149876  -3.03  -2.31
iter:  15 18:18:12  -138.127694c -3.41  -2.49
iter:  16 18:19:26  -138.148970c -3.93  -2.63
iter:  17 18:20:40  -138.197077c -3.92  -2.67
iter:  18 18:21:53  -138.069852c -3.51  -2.58
iter:  19 18:23:10  -138.054278c -4.02  -2.90
iter:  20 18:24:33  -138.049250c -4.55  -3.12
iter:  21 18:25:48  -138.048679c -5.09  -3.24
iter:  22 18:27:04  -138.051421c -4.82  -3.32
iter:  23 18:28:19  -138.054857c -5.03  -3.32
iter:  24 18:29:35  -138.048392c -5.35  -3.17
iter:  25 18:30:51  -138.048255c -5.87  -3.52
iter:  26 18:32:06  -138.048066c -5.72  -3.55
iter:  27 18:33:21  -138.048045c -5.68  -3.71
iter:  28 18:34:37  -138.047992c -6.30  -3.89
iter:  29 18:35:52  -138.048051c -6.20  -3.96
iter:  30 18:37:08  -138.048011c -6.38  -3.73
iter:  31 18:38:23  -138.047768c -6.63  -4.02c
iter:  32 18:39:37  -138.047709c -6.67  -4.15c
iter:  33 18:40:48  -138.047668c -6.98  -4.29c
iter:  34 18:42:00  -138.047640c -7.25  -4.41c
iter:  35 18:43:11  -138.047554c -6.98  -4.53c
iter:  36 18:44:22  -138.047702c -7.34  -4.32c
iter:  37 18:45:31  -138.047620c -7.51c -4.57c

Converged after 37 iterations.

Dipole moment: (-156.298410, 1.541235, 0.030784) |e|*Ang

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

Kinetic:       -235.367956
Potential:      +31.299781
External:        +0.000000
XC:             +70.751947
Entropy (-ST):   -2.615656
Local:           -3.423565
--------------------------
Free energy:   -139.355448
Extrapolated:  -138.047620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41373    1.45960
  0   358     -0.39235    1.37126
  0   359     -0.37248    1.28261
  0   360     -0.35530    1.20180

  1   357     -0.34782    1.16569
  1   358     -0.33606    1.10800
  1   359     -0.31840    1.02010
  1   360     -0.29764    0.91652


Fermi level: -0.31437

No gap

Forces in eV/Ang:
  0 Pd    0.15458    0.05035    0.42590
  1 Pd   -0.01768   -0.11188    0.45540
  2 Pd    0.27033   -0.10160    0.05250
  3 Pd   -0.05984   -0.06165   -0.03619
  4 Pd   -0.04951    0.01259   -0.21179
  5 Pd    0.18737    0.10824   -0.30217
  6 Pd   -0.31354   -0.04713    0.04142
  7 Pd   -0.05149    0.02789   -0.04537
  8 Au    0.06043   -0.03800    0.01251
  9 Pd   -0.19704   -0.07596    0.10154
 10 Pd    0.17885   -0.03365    0.11787
 11 Pd    0.11378    0.14609    0.06888
 12 Pd   -0.05327   -0.01125   -0.10128
 13 Pd    0.14498    0.15074   -0.09260
 14 Pd   -0.18192    0.14863   -0.28592
 15 Pd    0.09528    0.04566   -0.02894
 16 Pd    0.25032   -0.11685   -0.16874
 17 Pd    0.08020   -0.06831   -0.11232
 18 Pd    0.00198   -0.07858    0.12202
 19 Pd   -0.06801   -0.01720    0.18600
 20 Au   -0.34514    0.07063    0.51015
 21 Au   -0.21554    0.28724    0.35104
 22 Pd    0.10878   -0.06524   -0.16878
 23 Au    0.18388   -0.01367    0.09175
 24 Au   -0.10578   -0.13824   -0.10717
 25 Au    0.19878   -0.00465   -0.17880
 26 Pd   -0.19122    0.05704    0.10454
 27 Pd    0.14340   -0.02918    0.18973
 28 Au   -0.19393    0.17633   -0.50585
 29 Pd   -0.29833   -0.01801   -0.13161
 30 Pd    0.24457    0.18279   -0.03524
 31 Pd   -0.09449    0.00032    0.07956
 32 Pd    0.02453   -0.03403   -0.01240
 33 Pd    0.29774   -0.00449   -0.06912
 34 Pd   -0.24556   -0.04930   -0.13157
 35 Pd   -0.04187   -0.05564   -0.08184
 36 Au    0.18006   -0.09580   -0.14749
 37 Pd   -0.12886   -0.15029   -0.07583
 38 Pd   -0.02387    0.05255   -0.05449
 39 Pd   -0.34986    0.13624   -0.32649
 40 Au   -0.11462   -0.25228    0.11647
 41 Au    0.24018    0.05704    0.08487
 42 Pd    0.15822   -0.15534    0.44666
 43 Pd    0.27404   -0.03039    0.38865
 44 Pd    0.02486    0.21424   -0.09727
 45 Pd   -0.16436   -0.06058   -0.02499
 46 Pd   -0.05901    0.04718   -0.28264
 47 Pd   -0.05162   -0.05376   -0.13837

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296344    0.005035   10.042590    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074304    2.187457   10.045540    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.615140    4.020689   10.824637    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786936    1.826040   10.815768    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275935    3.665667   11.617595    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.504437    1.476588   11.608556    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942311    3.293254   12.462302    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173330    1.102112   12.453623    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696556    2.927726   13.278797    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875623    0.725286   13.287701    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401178    2.561721   14.108721    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599485    0.381050   14.103821    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070745    2.197520   14.906191    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295383    0.015074   14.907060    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774728    1.847067   15.707115    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597635    4.035415   15.732812    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510732    1.454078   16.538219    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288906    3.657577   16.543861    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178677    1.091465   17.386682    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966864    3.296247   17.393080    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.860814    0.739945   18.244881    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.668960    2.960251   18.228971    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598985    0.359917   18.996374    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.401681    2.563719   19.022428    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860680    4.383466    9.989283    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.686322    6.595470    9.982120    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159357    8.433844   10.829841    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397633    6.226576   10.838360    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.851865    8.079331   11.588189    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046239    5.861252   11.625612    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.588494    7.713537   12.454635    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759402    5.496645   12.466116    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283339    7.325414   13.276307    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.515474    5.129723   13.270634    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.949109    6.957446   14.083776    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174292    4.758166   14.088750    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.684450    6.586355   14.901571    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858372    4.382261   14.908737    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380905    6.234749   15.730257    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.143493    8.441763   15.703058    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.064610    5.837825   16.566740    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.895276    8.067403   16.563580    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784674    5.481078   17.419146    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591441    7.692219   17.413344    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488185    5.151595   18.184139    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264450    7.322759   18.191367    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.172578    4.768449   18.984989    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.968503    6.957000   18.999416    ( 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 18:47:16  -146.603920  -1.49
iter:   2 18:48:22  -177.507814  -1.24  -1.81
iter:   3 18:49:27  -141.034153  -1.78  -1.48
iter:   4 18:50:32  -138.824725  -2.32  -2.11
iter:   5 18:51:37  -138.605829  -3.18  -2.40
iter:   6 18:52:45  -138.498409c -3.28  -2.47
iter:   7 18:53:53  -138.369654c -3.85  -2.51
iter:   8 18:54:58  -138.331618c -3.60  -2.72
iter:   9 18:56:02  -138.323385c -4.03  -2.87
iter:  10 18:57:07  -138.316082c -4.37  -2.99
iter:  11 18:58:12  -138.314456c -4.81  -3.11
iter:  12 18:59:16  -138.315822c -4.95  -3.16
iter:  13 19:00:20  -138.320137c -4.71  -3.22
iter:  14 19:01:25  -138.311793c -5.01  -3.14
iter:  15 19:02:29  -138.312020c -5.38  -3.47
iter:  16 19:03:34  -138.311923c -5.42  -3.54
iter:  17 19:04:40  -138.311512c -5.70  -3.56
iter:  18 19:05:44  -138.311065c -5.69  -3.75
iter:  19 19:06:49  -138.310778c -6.04  -3.92
iter:  20 19:07:54  -138.310710c -6.09  -3.83
iter:  21 19:08:59  -138.310578c -6.57  -4.07c
iter:  22 19:10:05  -138.310463c -6.67  -4.16c
iter:  23 19:11:09  -138.310614c -6.66  -4.23c
iter:  24 19:12:13  -138.310565c -7.15  -4.29c
iter:  25 19:13:18  -138.310457c -7.30  -4.35c
iter:  26 19:14:23  -138.310579c -7.40c -4.38c

Converged after 26 iterations.

Dipole moment: (-153.396918, 0.888325, 0.026712) |e|*Ang

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

Kinetic:       -242.342166
Potential:      +37.091162
External:        +0.000000
XC:             +71.696436
Entropy (-ST):   -2.606425
Local:           -3.452799
--------------------------
Free energy:   -139.613791
Extrapolated:  -138.310579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42032    1.45834
  0   358     -0.39340    1.34573
  0   359     -0.37787    1.27562
  0   360     -0.35756    1.17944

  1   357     -0.35592    1.17149
  1   358     -0.34202    1.10333
  1   359     -0.32652    1.02616
  1   360     -0.30408    0.91422


Fermi level: -0.32128

No gap

Forces in eV/Ang:
  0 Pd    0.09689    0.00552    0.19368
  1 Pd   -0.02160   -0.06864    0.25152
  2 Pd    0.05446   -0.01064    0.02732
  3 Pd   -0.02900    0.04125    0.03969
  4 Pd   -0.03918   -0.01436   -0.15462
  5 Pd    0.03977    0.05951   -0.15339
  6 Pd   -0.08098    0.01618    0.01777
  7 Pd   -0.05304    0.05729    0.10802
  8 Au    0.05177    0.00292   -0.11641
  9 Pd   -0.02262   -0.02201   -0.04141
 10 Pd    0.06619    0.01405   -0.04507
 11 Pd    0.02676   -0.04014   -0.10499
 12 Pd   -0.04374    0.03862    0.00583
 13 Pd    0.01051    0.00860   -0.03274
 14 Pd   -0.07533   -0.00969    0.12101
 15 Pd    0.02320   -0.04059    0.03879
 16 Pd    0.04267    0.04045    0.03828
 17 Pd   -0.00817   -0.09552   -0.04656
 18 Pd    0.01874   -0.03244    0.08754
 19 Pd   -0.00815   -0.09598    0.11314
 20 Au   -0.08398    0.00791    0.16578
 21 Au   -0.00415   -0.03755    0.14947
 22 Pd    0.03161    0.05502   -0.16396
 23 Au    0.02378    0.01807   -0.04377
 24 Au    0.01842   -0.05225    0.04496
 25 Au    0.13961   -0.08680    0.00856
 26 Pd   -0.09375    0.00867    0.07593
 27 Pd    0.03942   -0.02080    0.06062
 28 Au    0.00723    0.02158   -0.22854
 29 Pd   -0.08150   -0.01679   -0.11993
 30 Pd   -0.05005    0.06002   -0.01433
 31 Pd   -0.06000    0.06134   -0.10741
 32 Pd   -0.01837   -0.01977   -0.00164
 33 Pd    0.10197   -0.04581   -0.04228
 34 Pd   -0.01766    0.01808   -0.00888
 35 Pd   -0.02383   -0.02223   -0.03386
 36 Au   -0.01967    0.01246    0.02020
 37 Pd   -0.05657    0.02276    0.02581
 38 Pd    0.01834    0.03648   -0.05908
 39 Pd    0.00689    0.01544    0.04581
 40 Au    0.09545    0.08584   -0.10923
 41 Au   -0.06630   -0.02960   -0.04844
 42 Pd    0.03674    0.03338    0.16165
 43 Pd    0.11203   -0.02394    0.16408
 44 Pd    0.04574    0.01692   -0.05794
 45 Pd   -0.01058    0.00805   -0.04606
 46 Pd   -0.08613    0.01291   -0.11640
 47 Pd   -0.05846    0.00601   -0.13000

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312213    0.006799   10.076728    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071113    2.176167   10.087852    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.627855    4.017196   10.829295    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781906    1.830158   10.820209    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269787    3.664049   11.592994    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.513514    1.486609   11.582246    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925234    3.294395   12.465483    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165328    1.110181   12.466810    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.704576    2.927321   13.263834    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.868588    0.720836   13.284386    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413534    2.562862   14.105266    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605339    0.378824   14.091518    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063922    2.202338   14.904858    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299758    0.019317   14.900863    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761114    1.848875   15.717023    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602640    4.031052   15.737286    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521491    1.456951   16.539734    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289497    3.643674   16.535448    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181168    1.085597   17.400653    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.964392    3.283340   17.411723    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.842691    0.742441   18.277115    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.663958    2.961283   18.255779    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.605369    0.365762   18.971442    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.408596    2.565799   19.018603    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860900    4.373773    9.992945    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.708692    6.584024    9.979540    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.143142    8.436157   10.841933    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.405756    6.223252   10.850212    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.848798    8.085801   11.547838    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.029409    5.858684   11.607207    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.587010    7.725167   12.452032    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749602    5.504672   12.453716    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281445    7.322125   13.275836    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.534969    5.123640   13.263675    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.941719    6.958790   14.079892    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170310    4.754109   14.082628    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.685604    6.586001   14.901161    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848309    4.382129   14.910544    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382810    6.240606   15.721405    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.137156    8.446602   15.702293    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.074719    5.843831   16.554866    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.891575    8.064713   16.559002    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.792752    5.482229   17.449526    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.611761    7.688459   17.442842    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.494681    5.158240   18.174550    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.259666    7.322558   18.184827    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.160094    4.771113   18.963919    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959790    6.956674   18.979554    ( 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 19:15:58  -140.972819  -1.93
iter:   2 19:17:03  -154.251176  -1.72  -2.07
iter:   3 19:18:07  -139.509016  -2.18  -1.70
iter:   4 19:19:12  -138.465275  -2.80  -2.29
iter:   5 19:20:17  -138.420011  -3.63  -2.78
iter:   6 19:21:20  -138.423269c -3.84  -2.88
iter:   7 19:22:19  -138.410281c -4.21  -2.87
iter:   8 19:23:25  -138.395930c -4.30  -3.00
iter:   9 19:24:30  -138.388112c -4.51  -3.11
iter:  10 19:25:34  -138.391180c -5.20  -3.33
iter:  11 19:26:39  -138.386891c -5.27  -3.29
iter:  12 19:27:45  -138.386617c -5.16  -3.47
iter:  13 19:28:50  -138.386995c -5.26  -3.62
iter:  14 19:29:55  -138.387330c -5.68  -3.68
iter:  15 19:30:59  -138.386785c -6.09  -3.81
iter:  16 19:32:04  -138.386516c -5.74  -3.79
iter:  17 19:33:09  -138.386053c -6.13  -4.03c
iter:  18 19:34:12  -138.386312c -6.42  -4.07c
iter:  19 19:35:12  -138.386023c -6.74  -4.04c
iter:  20 19:36:02  -138.385972c -6.75  -4.26c
iter:  21 19:36:52  -138.385916c -6.98  -4.38c
iter:  22 19:37:47  -138.385961c -7.43c -4.53c

Converged after 22 iterations.

Dipole moment: (-152.595683, 0.664191, 0.022733) |e|*Ang

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

Kinetic:       -242.167810
Potential:      +36.823405
External:        +0.000000
XC:             +71.702450
Entropy (-ST):   -2.594050
Local:           -3.446981
--------------------------
Free energy:   -139.682986
Extrapolated:  -138.385961

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42704    1.45916
  0   358     -0.39665    1.33128
  0   359     -0.38387    1.27324
  0   360     -0.35933    1.15638

  1   357     -0.36386    1.17837
  1   358     -0.34822    1.10179
  1   359     -0.33370    1.02952
  1   360     -0.30903    0.90643


Fermi level: -0.32780

No gap

Forces in eV/Ang:
  0 Pd    0.02336   -0.02757   -0.00089
  1 Pd   -0.00201   -0.02141    0.03493
  2 Pd   -0.03386    0.02477   -0.05088
  3 Pd    0.00096    0.02896    0.01279
  4 Pd   -0.00650   -0.00084   -0.09986
  5 Pd   -0.04171    0.00389   -0.07689
  6 Pd    0.06082    0.07111    0.07483
  7 Pd   -0.03460    0.02038    0.17127
  8 Au   -0.03014    0.01716    0.06040
  9 Pd    0.06978    0.02454   -0.00097
 10 Pd   -0.07634    0.00061   -0.06027
 11 Pd   -0.04590   -0.00129   -0.06895
 12 Pd    0.04076    0.00784    0.07405
 13 Pd   -0.05373   -0.03536    0.05936
 14 Pd    0.03109   -0.01356    0.06871
 15 Pd   -0.06538   -0.04085   -0.00004
 16 Pd   -0.06113   -0.01836   -0.02932
 17 Pd    0.03118    0.02546   -0.02254
 18 Pd   -0.00093   -0.01559    0.04007
 19 Pd    0.00116    0.01057    0.05367
 20 Au    0.03520   -0.02066    0.08918
 21 Au    0.02226   -0.03861    0.05857
 22 Pd   -0.01354    0.03264   -0.08261
 23 Au   -0.01383    0.02412   -0.01419
 24 Au    0.03847   -0.01353    0.03582
 25 Au    0.09352   -0.07595    0.01137
 26 Pd    0.03114   -0.02874    0.03827
 27 Pd   -0.02196   -0.01338   -0.03703
 28 Au    0.02285   -0.03177   -0.10097
 29 Pd    0.05095    0.00548   -0.05697
 30 Pd   -0.11733   -0.04655    0.03990
 31 Pd   -0.02394    0.04831   -0.01904
 32 Pd   -0.01122    0.01232    0.03348
 33 Pd   -0.08715   -0.00869    0.02911
 34 Pd    0.05390    0.03553   -0.09993
 35 Pd    0.01384    0.02645   -0.01479
 36 Au   -0.02679   -0.03341    0.03688
 37 Pd    0.07022    0.01418    0.01422
 38 Pd    0.01614   -0.01375   -0.03147
 39 Pd    0.06053    0.02701    0.07993
 40 Au    0.02192   -0.02761   -0.08393
 41 Au    0.00661    0.05132   -0.07778
 42 Pd    0.01443    0.02187    0.03571
 43 Pd   -0.04060    0.00920    0.01283
 44 Pd    0.01047   -0.06246   -0.02630
 45 Pd    0.06288    0.00244   -0.01325
 46 Pd   -0.03284    0.02060   -0.06923
 47 Pd   -0.04315    0.02372   -0.03633

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320626    0.004359   10.089390    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069847    2.169591   10.107326    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.629391    4.018426   10.824874    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780162    1.834319   10.822709    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266913    3.663593   11.572509    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.512458    1.490697   11.563357    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925396    3.302906   12.475686    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158542    1.115094   12.490740    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.703648    2.928982   13.267024    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.873516    0.721968   13.284121    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409162    2.562997   14.097954    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602318    0.379164   14.080321    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066516    2.204538   14.912620    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295622    0.017398   14.905569    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.759669    1.848883   15.725866    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596899    4.025271   15.738307    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519049    1.454652   16.535340    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294025    3.642338   16.529534    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181765    1.081487   17.410300    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.963323    3.280882   17.424796    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.839238    0.741191   18.300722    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.663595    2.959120   18.272977    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606350    0.370819   18.953267    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.410264    2.569176   19.016531    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.864781    4.368388    9.997457    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.727694    6.571663    9.978824    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.140907    8.433781   10.850705    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.406473    6.220493   10.850510    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.849211    8.085130   11.520582    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.028568    5.858490   11.594219    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.574350    7.724206   12.455836    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743269    5.512723   12.448577    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279755    7.322430   13.279638    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.532194    5.120864   13.264708    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.944267    6.963062   14.065786    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170545    4.755734   14.078519    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.684078    6.581152   14.904357    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852966    4.382650   14.912178    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385100    6.240987   15.714735    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.139999    8.452239   15.709200    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.079299    5.840258   16.542350    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.893173    8.070572   16.549018    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.797947    5.483994   17.465700    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.614634    7.688286   17.455575    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497941    5.154216   18.167972    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264641    7.322334   18.181219    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.152213    4.774694   18.947561    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.951778    6.959026   18.968591    ( 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 19:39:08  -138.513676  -2.52
iter:   2 19:40:02  -138.501037  -3.19  -2.74
iter:   3 19:40:57  -138.524553c -3.69  -2.83
iter:   4 19:41:51  -138.430795c -4.07  -2.74
iter:   5 19:42:45  -138.424535c -4.60  -3.13
iter:   6 19:43:38  -138.422523c -4.67  -3.30
iter:   7 19:44:32  -138.421642c -4.95  -3.43
iter:   8 19:45:26  -138.421135c -5.24  -3.55
iter:   9 19:46:19  -138.421740c -5.47  -3.69
iter:  10 19:47:13  -138.421460c -5.49  -3.72
iter:  11 19:48:06  -138.421213c -5.80  -3.61
iter:  12 19:49:15  -138.420833c -6.09  -3.86
iter:  13 19:50:32  -138.420791c -6.38  -4.01c
iter:  14 19:51:48  -138.420770c -6.41  -4.09c
iter:  15 19:53:04  -138.420862c -6.50  -4.22c
iter:  16 19:54:20  -138.420647c -6.82  -4.34c
iter:  17 19:55:35  -138.420821c -7.02  -4.29c
iter:  18 19:56:42  -138.420692c -7.27  -4.42c
iter:  19 19:57:46  -138.420687c -7.37  -4.57c
iter:  20 19:58:51  -138.420692c -7.57c -4.66c

Converged after 20 iterations.

Dipole moment: (-152.462731, 0.927938, 0.020989) |e|*Ang

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

Kinetic:       -242.791402
Potential:      +37.311922
External:        +0.000000
XC:             +71.769221
Entropy (-ST):   -2.585858
Local:           -3.417505
--------------------------
Free energy:   -139.713621
Extrapolated:  -138.420692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43242    1.45970
  0   358     -0.40075    1.32622
  0   359     -0.38814    1.26877
  0   360     -0.36401    1.15366

  1   357     -0.36857    1.17583
  1   358     -0.35320    1.10047
  1   359     -0.33848    1.02721
  1   360     -0.31283    0.89931


Fermi level: -0.33303

No gap

Forces in eV/Ang:
  0 Pd    0.00543   -0.02406    0.00602
  1 Pd    0.00688   -0.01242    0.02131
  2 Pd   -0.03837   -0.00298   -0.02762
  3 Pd    0.00916    0.01161    0.01608
  4 Pd    0.00813    0.00996   -0.03265
  5 Pd   -0.04003   -0.00762   -0.03998
  6 Pd    0.04023    0.03848    0.04883
  7 Pd   -0.00840   -0.00664    0.08863
  8 Au   -0.02901    0.02287    0.01493
  9 Pd    0.03834    0.02841    0.00510
 10 Pd   -0.05505    0.01468   -0.02867
 11 Pd   -0.03434   -0.00102   -0.06373
 12 Pd    0.02359    0.00509    0.07435
 13 Pd   -0.04413   -0.02974    0.08172
 14 Pd    0.02553   -0.00789    0.07302
 15 Pd   -0.02829   -0.03004    0.03235
 16 Pd   -0.01755    0.02004   -0.03857
 17 Pd   -0.00930    0.00009   -0.03448
 18 Pd   -0.01295    0.00520    0.02964
 19 Pd    0.02213    0.01166    0.04080
 20 Au    0.03840    0.01071    0.04139
 21 Au    0.00362   -0.00936    0.01593
 22 Pd   -0.01420    0.00980   -0.00729
 23 Au   -0.01028    0.00486   -0.02002
 24 Au    0.02222   -0.00204    0.01645
 25 Au    0.04503   -0.03715   -0.01431
 26 Pd    0.03066   -0.01598    0.04753
 27 Pd   -0.00176   -0.00596   -0.00980
 28 Au    0.02962   -0.01951   -0.07190
 29 Pd    0.03374   -0.00157   -0.03324
 30 Pd   -0.05631   -0.03514    0.02290
 31 Pd    0.00725    0.01159   -0.00646
 32 Pd   -0.01819    0.01957    0.01535
 33 Pd   -0.07179   -0.00258   -0.00378
 34 Pd    0.03025    0.02745   -0.06641
 35 Pd    0.00207    0.01152   -0.05045
 36 Au   -0.02240   -0.01324    0.05250
 37 Pd    0.04261    0.01891    0.03268
 38 Pd    0.00530   -0.01874    0.00563
 39 Pd    0.05195    0.00727    0.05254
 40 Au    0.04368    0.00976   -0.06995
 41 Au   -0.02272   -0.01142   -0.06033
 42 Pd   -0.01249    0.02143    0.00175
 43 Pd   -0.03261   -0.00619   -0.02651
 44 Pd   -0.00272   -0.04091   -0.02907
 45 Pd    0.03030   -0.00489   -0.02253
 46 Pd   -0.00230    0.01555   -0.02497
 47 Pd   -0.01445    0.01273   -0.02986

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.354281   -0.005402   10.140037    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.064781    2.143286   10.185221    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.635534    4.023346   10.807191    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773185    1.850961   10.832709    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255417    3.661767   11.490567    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.508232    1.507049   11.487799    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926042    3.336949   12.516501    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131399    1.134747   12.586459    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699934    2.935625   13.279782    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893226    0.726494   13.283058    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391675    2.563537   14.068706    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590236    0.380524   14.035534    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076893    2.213340   14.943669    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279079    0.009720   14.924393    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.753889    1.848915   15.761239    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573935    4.002145   15.742393    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509280    1.445455   16.517767    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312137    3.636997   16.505877    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184154    1.065045   17.448885    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.959045    3.271048   17.477086    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.825423    0.736192   18.395150    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.662144    2.950467   18.341767    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.610276    0.391046   18.880565    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.416936    2.582684   19.008242    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880304    4.346848   10.015502    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.803704    6.522219    9.975957    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.131969    8.424275   10.885793    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.409342    6.209456   10.851703    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.850863    8.082443   11.411562    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.025203    5.857715   11.542267    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.523712    7.720360   12.471053    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.717939    5.544927   12.428019    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272996    7.323649   13.294843    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.521094    5.109764   13.268841    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954459    6.980150   14.009362    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171484    4.762237   14.062079    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.677973    6.561757   14.917140    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871594    4.384735   14.918717    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394259    6.242508   15.688058    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.151370    8.474788   15.736831    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.097617    5.825966   16.492287    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.899564    8.094007   16.509081    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.818727    5.491054   17.530396    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.626127    7.687591   17.506509    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.510982    5.138118   18.141657    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284540    7.321436   18.166788    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.120690    4.789019   18.882128    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.919727    6.968433   18.924737    ( 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 20:00:27  -139.992223  -1.32
iter:   2 20:01:31  -142.781508  -1.88  -2.13
iter:   3 20:02:35  -140.332109  -2.23  -1.99
iter:   4 20:03:39  -138.452867  -2.87  -2.14
iter:   5 20:04:44  -138.392422  -3.26  -2.61
iter:   6 20:05:48  -138.366635c -3.65  -2.67
iter:   7 20:06:53  -138.355067c -3.77  -2.74
iter:   8 20:07:57  -138.351976c -3.84  -2.83
iter:   9 20:09:02  -138.345281c -4.18  -2.95
iter:  10 20:10:07  -138.341240c -4.40  -3.07
iter:  11 20:11:12  -138.336623c -4.53  -3.20
iter:  12 20:12:17  -138.336339c -4.86  -3.38
iter:  13 20:13:21  -138.336567c -5.16  -3.43
iter:  14 20:14:26  -138.336058c -5.29  -3.53
iter:  15 20:15:31  -138.336181c -5.37  -3.64
iter:  16 20:16:36  -138.335810c -5.76  -3.75
iter:  17 20:17:41  -138.335879c -5.99  -3.74
iter:  18 20:18:47  -138.335752c -6.13  -3.80
iter:  19 20:19:52  -138.335621c -6.21  -3.86
iter:  20 20:20:57  -138.335894c -6.43  -3.93
iter:  21 20:22:01  -138.335675c -6.39  -3.98
iter:  22 20:23:05  -138.335769c -6.60  -4.06c
iter:  23 20:24:10  -138.335724c -6.70  -4.14c
iter:  24 20:25:15  -138.335832c -6.62  -4.19c
iter:  25 20:26:19  -138.335679c -6.98  -4.30c
iter:  26 20:27:33  -138.335744c -7.16  -4.43c
iter:  27 20:28:30  -138.335631c -7.30  -4.55c
iter:  28 20:29:19  -138.335699c -7.31  -4.59c
iter:  29 20:30:07  -138.335666c -7.76c -4.69c

Converged after 29 iterations.

Dipole moment: (-151.797830, 1.946311, 0.015522) |e|*Ang

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

Kinetic:       -240.512904
Potential:      +35.205801
External:        +0.000000
XC:             +71.649143
Entropy (-ST):   -2.548696
Local:           -3.403358
--------------------------
Free energy:   -139.610014
Extrapolated:  -138.335666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45149    1.45375
  0   358     -0.41806    1.31154
  0   359     -0.40093    1.23227
  0   360     -0.38187    1.14038

  1   357     -0.38959    1.17797
  1   358     -0.37575    1.11025
  1   359     -0.35202    0.99207
  1   360     -0.32646    0.86510


Fermi level: -0.35361

No gap

Forces in eV/Ang:
  0 Pd   -0.09946   -0.01672   -0.01529
  1 Pd    0.08034    0.01523   -0.09704
  2 Pd   -0.07346   -0.15498    0.07689
  3 Pd    0.05659   -0.09343    0.03450
  4 Pd    0.06344    0.05107    0.25641
  5 Pd   -0.04647   -0.08184    0.14578
  6 Pd   -0.00213   -0.11250   -0.08784
  7 Pd    0.14479   -0.14321   -0.34804
  8 Au   -0.04428    0.03696   -0.14578
  9 Pd   -0.08735    0.05694    0.03740
 10 Pd   -0.03150    0.09706    0.14068
 11 Pd    0.00654    0.01086   -0.00817
 12 Pd   -0.00564   -0.01134    0.07145
 13 Pd   -0.01506   -0.04085    0.18072
 14 Pd    0.02930    0.03867    0.05572
 15 Pd    0.11009    0.03334    0.14004
 16 Pd    0.14227    0.18664   -0.09282
 17 Pd   -0.18612   -0.07869   -0.06352
 18 Pd   -0.05142    0.09804   -0.05321
 19 Pd    0.12100    0.02980   -0.05209
 20 Au    0.05041    0.15523   -0.14623
 21 Au   -0.07767    0.13588   -0.15341
 22 Pd   -0.04642   -0.10483    0.31673
 23 Au   -0.01524   -0.06876   -0.04327
 24 Au   -0.05849    0.05341   -0.07549
 25 Au   -0.21979    0.18809   -0.13469
 26 Pd    0.08064    0.02890    0.04697
 27 Pd    0.11566    0.03987    0.08739
 28 Au    0.06600    0.01865    0.04910
 29 Pd    0.00362   -0.02017    0.08322
 30 Pd    0.17773    0.00143   -0.04525
 31 Pd    0.13940   -0.13263    0.06941
 32 Pd   -0.03518    0.05876   -0.05533
 33 Pd   -0.04396    0.04778   -0.09694
 34 Pd   -0.04808   -0.00658    0.06962
 35 Pd   -0.05430   -0.03540   -0.16031
 36 Au    0.00139    0.06145    0.10441
 37 Pd   -0.03481    0.01970    0.09145
 38 Pd   -0.05414   -0.05134    0.16547
 39 Pd    0.00954   -0.08034   -0.06844
 40 Au    0.11633    0.16652    0.02074
 41 Au   -0.12283   -0.28196   -0.00393
 42 Pd   -0.11434    0.00426   -0.16960
 43 Pd   -0.02996   -0.07885   -0.21752
 44 Pd   -0.10187    0.03599   -0.03464
 45 Pd   -0.10791   -0.02771   -0.05490
 46 Pd    0.15946    0.00490    0.19188
 47 Pd    0.13971   -0.05794    0.00208

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328187    0.002166   10.100769    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068709    2.163681   10.124826    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.630771    4.019531   10.820902    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778595    1.838058   10.824955    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264330    3.663182   11.554099    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.511508    1.494371   11.546382    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925541    3.310554   12.484856    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152444    1.119509   12.512245    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.702813    2.930474   13.269890    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.877944    0.722985   13.283882    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405233    2.563118   14.091383    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599604    0.379469   14.070259    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068848    2.206515   14.919596    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291905    0.015673   14.909798    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.758370    1.848890   15.733813    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591740    4.020075   15.739225    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516854    1.452585   16.531392    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298094    3.641138   16.524219    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182302    1.077793   17.418969    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962362    3.278672   17.436544    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.836134    0.740068   18.321936    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.663269    2.957176   18.288431    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.607232    0.375363   18.936933    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.411763    2.572211   19.014669    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.868269    4.363549   10.001511    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.744771    6.560555    9.978180    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.138899    8.431645   10.858588    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.407117    6.218013   10.850778    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.849582    8.084526   11.496089    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.027812    5.858316   11.582547    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.562974    7.723342   12.459255    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737578    5.519958   12.443958    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278236    7.322704   13.283054    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.529700    5.118371   13.265636    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.946557    6.966901   14.053110    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170756    4.757195   14.074825    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.682706    6.576795   14.907229    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857151    4.383118   14.913647    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387157    6.241328   15.708742    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.142553    8.457305   15.715408    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.083414    5.837047   16.531103    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.894609    8.075837   16.540045    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.802616    5.485580   17.480235    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.617216    7.688129   17.467019    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.500871    5.150599   18.162060    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269111    7.322132   18.177977    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.145131    4.777913   18.932861    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.944577    6.961139   18.958738    ( 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 20:31:23  -139.212401  -1.54
iter:   2 20:32:19  -138.882128  -2.26  -2.28
iter:   3 20:33:24  -138.589744  -2.86  -2.43
iter:   4 20:34:40  -138.729930c -3.16  -2.58
iter:   5 20:35:55  -138.449998c -3.54  -2.46
iter:   6 20:37:12  -138.439194c -3.81  -2.80
iter:   7 20:38:28  -138.436973c -3.93  -2.91
iter:   8 20:39:45  -138.437505c -4.15  -3.08
iter:   9 20:41:01  -138.434970c -4.52  -3.24
iter:  10 20:42:19  -138.435665c -4.63  -3.35
iter:  11 20:43:36  -138.435484c -4.93  -3.39
iter:  12 20:44:52  -138.433624c -5.17  -3.34
iter:  13 20:46:07  -138.433057c -5.33  -3.58
iter:  14 20:47:22  -138.433181c -5.55  -3.71
iter:  15 20:48:36  -138.433179c -5.74  -3.81
iter:  16 20:49:40  -138.433315c -6.01  -3.88
iter:  17 20:50:44  -138.433226c -6.09  -3.93
iter:  18 20:51:48  -138.433365c -6.28  -3.79
iter:  19 20:52:52  -138.433177c -6.46  -4.02c
iter:  20 20:53:57  -138.433185c -6.67  -4.13c
iter:  21 20:55:01  -138.433090c -6.81  -4.23c
iter:  22 20:56:06  -138.433069c -6.91  -4.35c
iter:  23 20:57:11  -138.432923c -7.01  -4.50c
iter:  24 20:58:15  -138.433074c -7.27  -4.32c
iter:  25 20:59:20  -138.433019c -7.38  -4.61c
iter:  26 21:00:25  -138.433038c -7.57c -4.74c

Converged after 26 iterations.

Dipole moment: (-152.333381, 1.161579, 0.019918) |e|*Ang

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

Kinetic:       -242.746677
Potential:      +37.225805
External:        +0.000000
XC:             +71.790500
Entropy (-ST):   -2.578079
Local:           -3.413627
--------------------------
Free energy:   -139.722078
Extrapolated:  -138.433038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43705    1.45968
  0   358     -0.40445    1.32203
  0   359     -0.39150    1.26285
  0   360     -0.36815    1.15123

  1   357     -0.37297    1.17467
  1   358     -0.35800    1.10128
  1   359     -0.34211    1.02219
  1   360     -0.31604    0.89225


Fermi level: -0.33767

No gap

Forces in eV/Ang:
  0 Pd   -0.01576   -0.01962   -0.00546
  1 Pd    0.02043   -0.00339   -0.01401
  2 Pd   -0.04779   -0.03251   -0.00454
  3 Pd    0.01769   -0.00909    0.02011
  4 Pd    0.02191    0.02007    0.04200
  5 Pd   -0.04253   -0.02514    0.01204
  6 Pd    0.02921    0.00219    0.01593
  7 Pd    0.02484   -0.03682   -0.01182
  8 Au   -0.02981    0.02650   -0.02256
  9 Pd    0.01260    0.03125    0.00984
 10 Pd   -0.04137    0.03065    0.00903
 11 Pd   -0.02527   -0.00168   -0.05192
 12 Pd    0.01084    0.00007    0.06825
 13 Pd   -0.03371   -0.02896    0.09848
 14 Pd    0.02810    0.00208    0.07017
 15 Pd    0.00244   -0.01371    0.05757
 16 Pd    0.01611    0.05669   -0.04242
 17 Pd   -0.04914   -0.01605   -0.03820
 18 Pd   -0.02197    0.02790    0.00597
 19 Pd    0.04782    0.01663    0.01207
 20 Au    0.04506    0.04023   -0.01136
 21 Au   -0.01253    0.02067   -0.03068
 22 Pd   -0.01868   -0.01606    0.06296
 23 Au   -0.01219   -0.01171   -0.02457
 24 Au    0.00390    0.00966   -0.00205
 25 Au   -0.01107    0.00842   -0.03629
 26 Pd    0.03575   -0.00171    0.04389
 27 Pd    0.01806    0.00628    0.00911
 28 Au    0.03925   -0.01219   -0.03188
 29 Pd    0.02888   -0.00524    0.00105
 30 Pd   -0.00062   -0.02730    0.00909
 31 Pd    0.03849   -0.02160    0.01347
 32 Pd   -0.02246    0.02503   -0.00116
 33 Pd   -0.06247    0.00928   -0.02403
 34 Pd    0.01241    0.01977   -0.03398
 35 Pd   -0.01139   -0.00059   -0.07421
 36 Au   -0.01558    0.00391    0.06455
 37 Pd    0.02401    0.01955    0.04554
 38 Pd   -0.00970   -0.02656    0.04057
 39 Pd    0.04297   -0.01494    0.02438
 40 Au    0.05997    0.04498   -0.04782
 41 Au   -0.04762   -0.07084   -0.03938
 42 Pd   -0.03761    0.01748   -0.04577
 43 Pd   -0.03765   -0.02188   -0.07520
 44 Pd   -0.02407   -0.02421   -0.02599
 45 Pd    0.00358   -0.01226   -0.02812
 46 Pd    0.03226    0.01290    0.02526
 47 Pd    0.01873   -0.00052   -0.02263

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327848   -0.000192   10.101867    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070537    2.162401   10.126119    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.626276    4.016637   10.819541    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780089    1.837756   10.827181    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266070    3.665102   11.554970    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.507082    1.492472   11.544624    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928658    3.312261   12.488220    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153801    1.116623   12.515059    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699554    2.933320   13.268804    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880120    0.726288   13.284988    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400190    2.566035   14.091125    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596518    0.379581   14.063638    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070549    2.206761   14.927576    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287876    0.012522   14.920301    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761093    1.849174   15.741636    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590838    4.017866   15.744802    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517841    1.457432   16.526270    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294242    3.639732   16.519603    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180210    1.079846   17.420989    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966801    3.280232   17.439694    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.840118    0.743709   18.324635    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.661952    2.959010   18.288104    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.605502    0.374495   18.940309    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.410840    2.571623   19.012123    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869257    4.363672   10.001927    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.746675    6.559450    9.974457    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.142291    8.431018   10.864155    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.408863    6.218190   10.851503    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.853369    8.083178   11.488808    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.030718    5.857841   11.580723    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.560849    7.720317   12.460890    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740357    5.519099   12.444790    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.275838    7.325255   13.283649    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.522791    5.118949   13.263669    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.948238    6.969512   14.047217    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169790    4.757520   14.067017    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.681050    6.576195   14.913932    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860542    4.384966   14.918219    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386559    6.238690   15.711665    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.147110    8.456875   15.718760    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.089616    5.840295   16.524664    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.890652    8.070220   16.534621    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.799828    5.487411   17.478233    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.613702    7.686078   17.461510    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498960    5.147498   18.158553    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270380    7.320855   18.174783    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.147142    4.779780   18.932696    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.945139    6.961484   18.955043    ( 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 21:02:03  -138.576320  -3.05
iter:   2 21:03:10  -139.738818  -3.00  -2.70
iter:   3 21:04:17  -138.478645  -3.32  -2.21
iter:   4 21:05:24  -138.444275  -4.61  -2.93
iter:   5 21:06:31  -138.443668c -5.01  -3.40
iter:   6 21:07:37  -138.442646c -5.43  -3.41
iter:   7 21:08:44  -138.442411c -5.29  -3.56
iter:   8 21:09:49  -138.442516c -5.52  -3.73
iter:   9 21:10:53  -138.442831c -6.07  -3.87
iter:  10 21:11:58  -138.442212c -6.10  -3.91
iter:  11 21:13:04  -138.442277c -6.23  -3.92
iter:  12 21:14:09  -138.442238c -6.50  -4.14c
iter:  13 21:15:15  -138.442047c -6.90  -4.19c
iter:  14 21:16:18  -138.442044c -6.95  -4.32c
iter:  15 21:17:20  -138.442103c -7.06  -4.48c
iter:  16 21:18:21  -138.441972c -7.11  -4.52c
iter:  17 21:19:20  -138.442066c -7.64c -4.57c

Converged after 17 iterations.

Dipole moment: (-152.172339, 1.418540, 0.020944) |e|*Ang

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

Kinetic:       -242.867675
Potential:      +37.318950
External:        +0.000000
XC:             +71.797766
Entropy (-ST):   -2.578142
Local:           -3.402035
--------------------------
Free energy:   -139.731137
Extrapolated:  -138.442066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43827    1.46138
  0   358     -0.40513    1.32151
  0   359     -0.39250    1.26380
  0   360     -0.36988    1.15581

  1   357     -0.37346    1.17324
  1   358     -0.35902    1.10242
  1   359     -0.34253    1.02036
  1   360     -0.31708    0.89352


Fermi level: -0.33846

No gap

Forces in eV/Ang:
  0 Pd   -0.00294   -0.01160    0.00963
  1 Pd    0.01840   -0.00649    0.00332
  2 Pd   -0.01085   -0.01952   -0.01118
  3 Pd    0.00378   -0.01484    0.00075
  4 Pd    0.00251   -0.00780    0.03765
  5 Pd   -0.00258   -0.01131    0.01845
  6 Pd    0.00369   -0.01548    0.00929
  7 Pd   -0.00334   -0.01077    0.01095
  8 Au   -0.01631    0.00853    0.01755
  9 Pd   -0.00162    0.02180    0.02768
 10 Pd   -0.00616    0.00059   -0.01913
 11 Pd   -0.00929    0.00307   -0.02255
 12 Pd   -0.00228   -0.00243    0.02656
 13 Pd   -0.00315   -0.00338    0.03087
 14 Pd    0.02502   -0.00269    0.02111
 15 Pd   -0.00693    0.00178    0.01162
 16 Pd   -0.02782   -0.00513   -0.00273
 17 Pd    0.00801    0.02460   -0.01537
 18 Pd    0.00736    0.01002    0.01639
 19 Pd    0.00223    0.03153    0.00923
 20 Au    0.01354    0.01443   -0.01523
 21 Au    0.00825    0.01648    0.00009
 22 Pd   -0.00992   -0.01711    0.00924
 23 Au   -0.01513   -0.00344   -0.01995
 24 Au   -0.00424    0.00309   -0.00841
 25 Au   -0.00380    0.00301   -0.03184
 26 Pd    0.02356    0.00247    0.02510
 27 Pd    0.00976   -0.00036    0.00671
 28 Au    0.02131   -0.01371   -0.02790
 29 Pd    0.02053    0.00506   -0.00392
 30 Pd    0.01099   -0.00795    0.01686
 31 Pd    0.02381   -0.00322    0.01333
 32 Pd   -0.01731    0.01254    0.02594
 33 Pd   -0.03038    0.01510   -0.00260
 34 Pd    0.00090    0.00654   -0.04613
 35 Pd   -0.01095    0.00612   -0.02954
 36 Au   -0.00050   -0.00170    0.00776
 37 Pd    0.00570   -0.00119    0.01836
 38 Pd    0.01221   -0.02611    0.00356
 39 Pd    0.00293   -0.00105   -0.00245
 40 Au   -0.01734   -0.01903   -0.02926
 41 Au    0.00297    0.02118   -0.00062
 42 Pd   -0.01651   -0.00205   -0.01376
 43 Pd   -0.03141   -0.00336   -0.03649
 44 Pd   -0.01119   -0.00689    0.00038
 45 Pd   -0.00244   -0.00017   -0.02587
 46 Pd    0.02500    0.00798   -0.01136
 47 Pd    0.01452    0.00133   -0.00805

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.416    35.416   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    131.295   131.295   1.1% |
Hamiltonian:                                21.548     0.090   0.0% |
 Atomic:                                     3.522     2.489   0.0% |
  XC Correction:                             1.033     1.033   0.0% |
 Calculate atomic Hamiltonians:             12.154    12.154   0.1% |
 Communicate:                                0.111     0.111   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 5.606     5.606   0.0% |
LCAO initialization:                       117.113     0.324   0.0% |
 LCAO eigensolver:                           6.305     0.002   0.0% |
  Calculate projections:                     0.048     0.048   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.334     0.334   0.0% |
  Potential matrix:                          5.859     5.859   0.0% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                             109.221   109.221   0.9% |
 Set positions (LCAO WFS):                   1.263     0.257   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.702     0.702   0.0% |
  ST tci:                                    0.240     0.240   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.854     0.854   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                               11581.399   593.207   5.0% |-|
 Davidson:                                9468.623  1704.227  14.3% |-----|
  Apply H:                                 944.612   924.623   7.7% |--|
   HMM T:                                   19.989    19.989   0.2% |
  Subspace diag:                          1629.534     0.048   0.0% |
   calc_h_matrix:                         1226.034   274.461   2.3% ||
    Apply H:                               951.573   930.620   7.8% |--|
     HMM T:                                 20.953    20.953   0.2% |
   diagonalize:                             29.758    29.758   0.2% |
   rotate_psi:                             373.694   373.694   3.1% ||
  calc. matrices:                         3504.282  1619.714  13.6% |----|
   Apply H:                               1884.568  1844.367  15.4% |-----|
    HMM T:                                  40.202    40.202   0.3% |
  diagonalize:                             958.420   958.420   8.0% |--|
  rotate_psi:                              727.549   727.549   6.1% |-|
 Density:                                  968.413     0.010   0.0% |
  Atomic density matrices:                   1.861     1.861   0.0% |
  Mix:                                     379.229   379.229   3.2% ||
  Multipole moments:                         0.160     0.160   0.0% |
  Pseudo density:                          587.152   587.142   4.9% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              523.020     2.323   0.0% |
  Atomic:                                   75.736    48.018   0.4% |
   XC Correction:                           27.718    27.718   0.2% |
  Calculate atomic Hamiltonians:           310.746   310.746   2.6% ||
  Communicate:                               2.234     2.234   0.0% |
  Poisson:                                   1.308     1.308   0.0% |
  XC 3D grid:                              130.673   130.673   1.1% |
 Orthonormalize:                            28.136     0.003   0.0% |
  calc_s_matrix:                             4.863     4.863   0.0% |
  inverse-cholesky:                          0.469     0.469   0.0% |
  projections:                              15.863    15.863   0.1% |
  rotate_psi_s:                              6.937     6.937   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      50.040    50.040   0.4% |
-------------------------------------------------------------------
Total:                                             11937.704 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 21:19:36 2023
