Siesta Version  : 4.1.5
Architecture    : intel-mpi-mkl
Compiler version: ifort (IFORT) 2021.6.0 20220226
Compiler flags  : mpiifort -O2 -fPIC -fp-model source
PP flags        : -DMPI -DFC_HAVE_ABORT
Libraries       :  -L/opt/intel/oneapi/mkl/2022.1.0/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blaccs_intelmpi_lp64 -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group -lpthread -lm -ldl
PARALLEL version

* Running on 8 nodes in parallel
>> Start of run:  12-OCT-2026  13:14:46

                           ***********************       
                           *  WELCOME TO SIESTA  *       
                           ***********************       

reinit: Reading from standard input
reinit: Dumped input in INPUT_TMP.20024
************************** Dump of input data file ****************************
#(1) General system descriptors
SystemName       siesta           # Descriptive name of the system
SystemLabel      siesta           # Short name for naming files
%include STRUCT.fdf
%include KPT.fdf
%include BASIS.fdf
%include TS.fdf
#(4) DFT, Grid, SCF
XC.functional         GGA            # LDA or GGA (default = LDA)
XC.authors            PBE            # CA (Ceperley-Aldr) = PZ
MeshCutoff            100.000000    Ry      # Default: 50.0 Ry ~ 0.444 Bohr
                                    #         100.0 Ry ~ 0.314 Bohr
MaxSCFIterations      500           # Default: 50
DM.MixingWeight       0.01          # Default: 0.25
DM.NumberPulay        10            # Default: 0
DM.PulayOnFile        F             # SystemLabel.P1, SystemLabel.P2
DM.Tolerance          1.d-4         # Default: 1.d-4
DM.UseSaveDM          .true.        # because of the bug
SCFMustConverge       .true.
NeglNonOverlapInt     F             # Default: F
#(5) Eigenvalue problem: order-N or diagonalization
SolutionMethod        transiesta
ElectronicTemperature 300.0 K       # Default: 300.0 K
************************** End of input data file *****************************

reinit: -----------------------------------------------------------------------
reinit: System Name: siesta
reinit: -----------------------------------------------------------------------
reinit: System Label: siesta
reinit: -----------------------------------------------------------------------

initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number:   1 Atomic number:   14 Label: Si
Species number:   2 Atomic number:    8 Label: O
 
Ground state valence configuration:   3s02  3p02
Reading pseudopotential information in formatted form from Si.psf

Valence configuration for pseudopotential generation:
3s( 2.00) rc: 1.75
3p( 2.00) rc: 1.94
3d( 0.00) rc: 2.09
4f( 0.00) rc: 2.09
Ground state valence configuration:   2s02  2p04
Reading pseudopotential information in formatted form from O.psf

Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.47
2p( 4.00) rc: 1.47
3d( 0.00) rc: 1.47
4f( 0.00) rc: 1.47
For Si, standard SIESTA heuristics set lmxkb to 2
 (one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For O, standard SIESTA heuristics set lmxkb to 2
 (one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.

<basis_specs>
===============================================================================
Si                   Z=  14    Mass=  28.090        Charge= 0.17977+309
Lmxo=1 Lmxkb= 2    BasisType=split      Semic=F
L=0  Nsemic=0  Cnfigmx=3
          i=1  nzeta=1  polorb=0  (3s)
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000    
            lambdas:    1.0000    
L=1  Nsemic=0  Cnfigmx=3
          i=1  nzeta=1  polorb=0  (3p)
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000    
            lambdas:    1.0000    
-------------------------------------------------------------------------------
L=0  Nkbl=1  erefs: 0.17977+309
L=1  Nkbl=1  erefs: 0.17977+309
L=2  Nkbl=1  erefs: 0.17977+309
===============================================================================
</basis_specs>

atom: Called for Si                    (Z =  14)

read_vps: Pseudopotential generation method:
read_vps: ATM3      Troullier-Martins                       
Valence charge for ps generation:    4.00000

read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction

xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r=  2.0104
V l=1 = -2*Zval/r beyond r=  2.0873
V l=2 = -2*Zval/r beyond r=  2.1670
All V_l potentials equal beyond r=  2.0873
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r=  2.1670

VLOCAL1: 99.0% of the norm of Vloc inside      9.963 Ry
VLOCAL1: 99.9% of the norm of Vloc inside     22.707 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    2.48649
atom: Maximum radius for r*vlocal+2*Zval:    2.16704
GHOST: No ghost state for L =  0
GHOST: No ghost state for L =  1
GHOST: No ghost state for L =  2

KBgen: Kleinman-Bylander projectors: 
   l= 0   rc=  2.306811   el= -0.791441   Ekb=  5.258410   kbcos=  0.290410
   l= 1   rc=  2.425092   el= -0.300632   Ekb=  1.907369   kbcos=  0.287452
   l= 2   rc=  2.549439   el=  0.001958   Ekb= -1.814564   kbcos= -0.057011

KBgen: Total number of Kleinman-Bylander projectors:    9
atom: -------------------------------------------------------------------------

atom: SANKEY-TYPE ORBITALS:

SPLIT: Orbitals with angular momentum L= 0

SPLIT: Basis orbitals for state 3s

SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift=  0.020000 Ry

   izeta = 1
                 lambda =    1.000000
                     rc =    5.007352
                 energy =   -0.772735
                kinetic =    0.581259
    potential(screened) =   -1.353994
       potential(ionic) =   -3.769451

SPLIT: Orbitals with angular momentum L= 1

SPLIT: Basis orbitals for state 3p

SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift=  0.020000 Ry

   izeta = 1
                 lambda =    1.000000
                     rc =    6.270866
                 energy =   -0.282590
                kinetic =    0.876421
    potential(screened) =   -1.159012
       potential(ionic) =   -3.390735
atom: Total number of Sankey-type orbitals:  4

atm_pop: Valence configuration (for local Pseudopot. screening):
 3s( 2.00)                                                            
 3p( 2.00)                                                            
Vna: chval, zval:    4.00000   4.00000

Vna:  Cut-off radius for the neutral-atom potential:   6.270866
comcore: Pseudo-core radius Rcore=  2.999314

atom: _________________________________________________________________________

<basis_specs>
===============================================================================
O                    Z=   8    Mass=  16.000        Charge= 0.17977+309
Lmxo=1 Lmxkb= 2    BasisType=split      Semic=F
L=0  Nsemic=0  Cnfigmx=2
          i=1  nzeta=1  polorb=0  (2s)
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000    
            lambdas:    1.0000    
L=1  Nsemic=0  Cnfigmx=2
          i=1  nzeta=1  polorb=0  (2p)
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000    
            lambdas:    1.0000    
-------------------------------------------------------------------------------
L=0  Nkbl=1  erefs: 0.17977+309
L=1  Nkbl=1  erefs: 0.17977+309
L=2  Nkbl=1  erefs: 0.17977+309
===============================================================================
</basis_specs>

atom: Called for O                     (Z =   8)

read_vps: Pseudopotential generation method:
read_vps: ATM3      Troullier-Martins                       
Valence charge for ps generation:    6.00000

read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction

xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r=  1.4482
V l=1 = -2*Zval/r beyond r=  1.4482
V l=2 = -2*Zval/r beyond r=  1.4482
All V_l potentials equal beyond r=  1.4482
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r=  1.4482

VLOCAL1: 99.0% of the norm of Vloc inside     20.696 Ry
VLOCAL1: 99.9% of the norm of Vloc inside     47.167 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    1.74697
atom: Maximum radius for r*vlocal+2*Zval:    1.52250
GHOST: No ghost state for L =  0
GHOST: No ghost state for L =  1
GHOST: No ghost state for L =  2

KBgen: Kleinman-Bylander projectors: 
   l= 0   rc=  1.620715   el= -1.757696   Ekb=  4.880948   kbcos=  0.293490
   l= 1   rc=  1.600578   el= -0.664256   Ekb= -6.909822   kbcos= -0.499892
   l= 2   rc=  1.703827   el=  0.002031   Ekb= -1.539219   kbcos= -0.006778

KBgen: Total number of Kleinman-Bylander projectors:    9
atom: -------------------------------------------------------------------------

atom: SANKEY-TYPE ORBITALS:

SPLIT: Orbitals with angular momentum L= 0

SPLIT: Basis orbitals for state 2s

SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift=  0.020000 Ry

   izeta = 1
                 lambda =    1.000000
                     rc =    3.305093
                 energy =   -1.740009
                kinetic =    1.602198
    potential(screened) =   -3.342207
       potential(ionic) =  -11.287121

SPLIT: Orbitals with angular momentum L= 1

SPLIT: Basis orbitals for state 2p

SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift=  0.020000 Ry

   izeta = 1
                 lambda =    1.000000
                     rc =    3.937239
                 energy =   -0.646301
                kinetic =    4.684247
    potential(screened) =   -5.330548
       potential(ionic) =  -13.029785
atom: Total number of Sankey-type orbitals:  4

atm_pop: Valence configuration (for local Pseudopot. screening):
 2s( 2.00)                                                            
 2p( 4.00)                                                            
Vna: chval, zval:    6.00000   6.00000

Vna:  Cut-off radius for the neutral-atom potential:   3.937239
comcore: Pseudo-core radius Rcore=  1.377587

atom: _________________________________________________________________________

prinput: Basis input ----------------------------------------------------------

PAO.BasisType split     

%block ChemicalSpeciesLabel
    1   14 Si                      # Species index, atomic number, species label
    2    8 O                       # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel

%block PAO.Basis                 # Define Basis set
Si                    2                    # Species label, number of l-shells
 n=3   0   1                         # n, l, Nzeta 
   5.007   
   1.000   
 n=3   1   1                         # n, l, Nzeta 
   6.271   
   1.000   
O                     2                    # Species label, number of l-shells
 n=2   0   1                         # n, l, Nzeta 
   3.305   
   1.000   
 n=2   1   1                         # n, l, Nzeta 
   3.937   
   1.000   
%endblock PAO.Basis

prinput: ----------------------------------------------------------------------

coor:   Atomic-coordinates input format  =     Cartesian coordinates
coor:                                          (in Angstroms)

siesta: Atomic coordinates (Bohr) and species
siesta:      1.81040   1.95844  18.89605  1        1
siesta:      9.21851   9.36655  18.89605  1        2
siesta:      9.21851   1.95844  18.89605  1        3
siesta:      1.81040   9.36655  18.89605  1        4
siesta:      5.51446   1.95844  21.51521  1        5
siesta:     12.92256   9.36655  21.51521  1        6
siesta:     12.92256   1.95844  21.51521  1        7
siesta:      5.51446   9.36655  21.51521  1        8
siesta:     12.92256   5.66250  24.13438  1        9
siesta:      5.51446  13.07061  24.13438  1       10
siesta:      5.51446   5.66250  24.13438  1       11
siesta:     12.92256  13.07061  24.13438  1       12
siesta:      1.81040   5.66250  26.75354  1       13
siesta:      9.21851  13.07061  26.75354  1       14
siesta:      9.21851   5.66250  26.75354  1       15
siesta:      1.81040  13.07061  26.75354  1       16
siesta:      1.81040   1.95844  29.37270  1       17
siesta:      9.21851   9.36655  29.37270  1       18
siesta:      9.21851   1.95844  29.37270  1       19
siesta:      1.81040   9.36655  29.37270  1       20
siesta:      5.51446   1.95844  31.99186  1       21
siesta:     12.92256   9.36655  31.99186  1       22
siesta:     12.92256   1.95844  31.99186  1       23
siesta:      5.51446   9.36655  31.99186  1       24
siesta:     12.92256   5.66250  34.61102  1       25
siesta:      5.51446  13.07061  34.61102  1       26
siesta:      5.51446   5.66250  34.61102  1       27
siesta:     12.92256  13.07061  34.61102  1       28
siesta:      1.81040   5.66250  37.23018  1       29
siesta:      9.21851  13.07061  37.23018  1       30
siesta:      9.21851   5.66250  37.23018  1       31
siesta:      1.81040  13.07061  37.23018  1       32
siesta:      1.82013   1.96173  39.86741  1       33
siesta:      9.22824   9.36983  39.86741  1       34
siesta:      9.23315   1.96335  39.86921  1       35
siesta:      1.82504   9.37145  39.86921  1       36
siesta:      5.52931   1.98042  42.49835  1       37
siesta:     12.93742   9.38853  42.49835  1       38
siesta:     12.93879   1.97603  42.51378  1       39
siesta:      5.53068   9.38414  42.51378  1       40
siesta:     12.95229   5.69662  45.13994  1       41
siesta:      5.54418  13.10473  45.13994  1       42
siesta:      5.53733   5.67773  45.14903  1       43
siesta:     12.94543  13.08584  45.14903  1       44
siesta:      9.25263   5.70289  47.77763  1       45
siesta:      1.84453  13.11100  47.77763  1       46
siesta:      1.83553   5.70618  47.79227  1       47
siesta:      9.24364  13.11428  47.79227  1       48
siesta:      1.81985   1.99878  50.42406  1       49
siesta:      9.22795   9.40688  50.42406  1       50
siesta:      9.28914   2.01487  50.42925  1       51
siesta:      1.88103   9.42298  50.42925  1       52
siesta:      5.55412   2.03998  52.99891  1       53
siesta:     12.96223   9.44808  52.99891  1       54
siesta:     12.97009   2.01667  53.12732  1       55
siesta:      5.56198   9.42477  53.12732  1       56
siesta:     12.99602   5.81118  55.68254  1       57
siesta:      5.58791  13.21929  55.68254  1       58
siesta:      5.54770   5.66537  55.72631  1       59
siesta:     12.95581  13.07348  55.72631  1       60
siesta:      9.30057   5.75067  58.31502  1       61
siesta:      1.89247  13.15878  58.31502  1       62
siesta:      1.84278   5.76748  58.40486  1       63
siesta:      9.25089  13.17558  58.40486  1       64
siesta:      1.27065   2.02006  60.89507  1       65
siesta:      8.67875   9.42816  60.89507  1       66
siesta:      9.92601   2.10020  60.91778  1       67
siesta:      2.51791   9.50830  60.91778  1       68
siesta:     13.00734   1.96356  61.89029  2       69
siesta:      5.59923   9.37167  61.89029  2       70
siesta:      3.04629   1.98040  63.54887  2       71
siesta:     10.45440   9.38851  63.54887  2       72
siesta:      8.21637   2.41187  63.61531  2       73
siesta:      0.80826   9.81998  63.61531  2       74
siesta:      5.62619   1.94226  65.38136  1       75
siesta:     13.03429   9.35036  65.38136  1       76
siesta:     13.30743   6.50851  66.77452  2       77
siesta:      5.89932  13.91661  66.77452  2       78
siesta:      5.31020   4.24921  67.53337  2       79
siesta:     12.71831  11.65732  67.53337  2       80
siesta:     13.28945   1.79615  68.84132  2       81
siesta:      5.88134   9.20425  68.84132  2       82
siesta:     12.63112   4.87074  69.41461  1       83
siesta:      5.22302  12.27885  69.41461  1       84
siesta:      6.48008   6.19602  69.75837  1       85
siesta:     13.88818  13.60413  69.75837  1       86
siesta:      9.57747   5.50580  70.16094  2       87
siesta:      2.16937  12.91391  70.16094  2       88
siesta:     -0.30368   5.83635  71.79605  2       89
siesta:      7.10443  13.24446  71.79605  2       90
siesta:      4.92485   5.71286  72.50069  2       91
siesta:     12.33296  13.12096  72.50069  2       92
siesta:      2.06269   5.43485  73.88389  1       93
siesta:      9.47080  12.84296  73.88389  1       94
siesta:      1.93851   2.51850  75.17890  2       95
siesta:      9.34661   9.92661  75.17890  2       96
siesta:      9.08590   0.29261  76.08151  2       97
siesta:      1.67780   7.70072  76.08151  2       98
siesta:      9.63774   5.26343  77.47077  2       99
siesta:      2.22964  12.67154  77.47077  2      100
siesta:      1.49041   0.93896  77.91611  1      101
siesta:      8.89852   8.34707  77.91611  1      102
siesta:     10.20474   2.22768  78.34706  1      103
siesta:      2.79663   9.63579  78.34706  1      104
siesta:     13.28059   1.49666  78.82381  2      105
siesta:      5.87248   8.90477  78.82381  2      106
siesta:      3.42791   2.09773  80.15758  2      107
siesta:     10.83602   9.50584  80.15758  2      108
siesta:      8.59804   1.71695  81.04497  2      109
siesta:      1.18993   9.12506  81.04497  2      110
siesta:      5.70092   1.82704  82.35872  1      111
siesta:     13.10903   9.23515  82.35872  1      112
siesta:     12.69547   6.58068  84.05007  2      113
siesta:      5.28737  13.98878  84.05007  2      114
siesta:      5.49385   4.35193  84.25292  2      115
siesta:     12.90195  11.76003  84.25292  2      116
siesta:     12.91281   1.83683  85.90519  2      117
siesta:      5.50470   9.24494  85.90519  2      118
siesta:     12.84777   4.93751  86.80755  1      119
siesta:      5.43966  12.34562  86.80755  1      120
siesta:      5.47774   6.16284  86.88509  1      121
siesta:     12.88585  13.57094  86.88509  1      122
siesta:      1.73522   5.60512  89.37173  1      123
siesta:      9.14333  13.01323  89.37173  1      124
siesta:      9.18767   5.58238  89.41328  1      125
siesta:      1.77957  12.99048  89.41328  1      126
siesta:      1.83199   1.90248  92.04042  1      127
siesta:      9.24009   9.31059  92.04042  1      128
siesta:      9.10327   1.88553  92.06141  1      129
siesta:      1.69516   9.29364  92.06141  1      130
siesta:     12.88411   1.89925  94.63555  1      131
siesta:      5.47600   9.30736  94.63555  1      132
siesta:      5.46576   1.91550  94.75403  1      133
siesta:     12.87387   9.32361  94.75403  1      134
siesta:     12.88681   5.58666  97.32906  1      135
siesta:      5.47871  12.99477  97.32906  1      136
siesta:      5.48542   5.64483  97.34273  1      137
siesta:     12.89353  13.05293  97.34273  1      138
siesta:      1.77842   5.62932  99.97590  1      139
siesta:      9.18653  13.03743  99.97590  1      140
siesta:      9.19296   5.62448  99.98011  1      141
siesta:      1.78486  13.03258  99.98011  1      142
siesta:      1.80153   1.92802 102.61737  1      143
siesta:      9.20963   9.33613 102.61737  1      144
siesta:      9.19242   1.92480 102.62318  1      145
siesta:      1.78432   9.33291 102.62318  1      146
siesta:     12.90998   1.93802 105.25288  1      147
siesta:      5.50187   9.34612 105.25288  1      148
siesta:      5.49897   1.94116 105.26659  1      149
siesta:     12.90708   9.34927 105.26659  1      150
siesta:     12.92002   5.64565 107.89676  1      151
siesta:      5.51192  13.05376 107.89676  1      152
siesta:      5.51235   5.65014 107.89956  1      153
siesta:     12.92046  13.05824 107.89956  1      154
siesta:      1.80786   5.64565 110.51592  1      155
siesta:      9.21597  13.05376 110.51592  1      156
siesta:      9.21597   5.64565 110.51592  1      157
siesta:      1.80786  13.05376 110.51592  1      158
siesta:      1.80786   1.94160 113.13508  1      159
siesta:      9.21597   9.34970 113.13508  1      160
siesta:      9.21597   1.94160 113.13508  1      161
siesta:      1.80786   9.34970 113.13508  1      162
siesta:      5.51192   1.94160 115.75424  1      163
siesta:     12.92002   9.34970 115.75424  1      164
siesta:     12.92002   1.94160 115.75424  1      165
siesta:      5.51192   9.34970 115.75424  1      166
siesta:     12.92002   5.64565 118.37340  1      167
siesta:      5.51192  13.05376 118.37340  1      168
siesta:      5.51192   5.64565 118.37340  1      169
siesta:     12.92002  13.05376 118.37340  1      170
siesta:      1.80786   5.64565 120.99256  1      171
siesta:      9.21597  13.05376 120.99256  1      172
siesta:      9.21597   5.64565 120.99256  1      173
siesta:      1.80786  13.05376 120.99256  1      174
siesta:      1.80786   1.94160 123.61172  1      175
siesta:      9.21597   9.34970 123.61172  1      176
siesta:      9.21597   1.94160 123.61172  1      177
siesta:      1.80786   9.34970 123.61172  1      178
siesta:      5.51192   1.94160 126.23089  1      179
siesta:     12.92002   9.34970 126.23089  1      180
siesta:     12.92002   1.94160 126.23089  1      181
siesta:      5.51192   9.34970 126.23089  1      182
siesta:     12.92002   5.64565 128.85005  1      183
siesta:      5.51192  13.05376 128.85005  1      184
siesta:      5.51192   5.64565 128.85005  1      185
siesta:     12.92002  13.05376 128.85005  1      186

siesta: System type = slab      

initatomlists: Number of atoms, orbitals, and projectors:    186   744  1674

siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Spin configuration                          = none
redata: Number of spin components                   = 1
redata: Time-Reversal Symmetry                      = T
redata: Spin spiral                                 = F
redata: Long output                                 =   F
redata: Number of Atomic Species                    =        2
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop.                         = NO
redata: Matel table size (NRTAB)                    =     1024
redata: Mesh Cutoff                                 =   100.0000 Ry
redata: Net charge of the system                    =     0.0000 |e|
redata: Min. number of SCF Iter                     =        0
redata: Max. number of SCF Iter                     =      500
redata: SCF convergence failure will abort job
redata: SCF mix quantity                            = Hamiltonian
redata: Mix DM or H after convergence               =   F
redata: Recompute H after scf cycle                 =   F
redata: Mix DM in first SCF step                    =   T
redata: Write Pulay info on disk                    =   F
redata: New DM Occupancy tolerance                  = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks                  =     0.5000
redata: Require Harris convergence for SCF          =   F
redata: Harris energy tolerance for SCF             =     0.000100 eV
redata: Require DM convergence for SCF              =   T
redata: DM tolerance for SCF                        =     0.000100
redata: Require EDM convergence for SCF             =   F
redata: EDM tolerance for SCF                       =     0.001000 eV
redata: Require H convergence for SCF               =   T
redata: Hamiltonian tolerance for SCF               =     0.001000 eV
redata: Require (free) Energy convergence for SCF   =   F
redata: (free) Energy tolerance for SCF             =     0.000100 eV
redata: Using Saved Data (generic)                  =   F
redata: Use continuation files for DM               =   T
redata: Neglect nonoverlap interactions             =   F
redata: Method of Calculation                       = Transiesta
redata: Fix the spin of the system                  =   F
redata: Dynamics option                             = Single-point calculation
mix.SCF: Pulay mixing                            = Pulay
mix.SCF:    Variant                              = stable
mix.SCF:    History steps                        = 10
mix.SCF:    Linear mixing weight                 =     0.010000
mix.SCF:    Mixing weight                        =     0.010000
mix.SCF:    SVD condition                        = 0.1000E-07
redata: ***********************************************************************

%block SCF.Mixers
  Pulay
%endblock SCF.Mixers

%block SCF.Mixer.Pulay
  # Mixing method
  method pulay
  variant stable

  # Mixing options
  weight 0.0100
  weight.linear 0.0100
  history 10
%endblock SCF.Mixer.Pulay
 
DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
Size of DM history Fstack: 1
Total number of electrons:   816.000000
Total ionic charge:   816.000000

* ProcessorY, Blocksize:    2  24


* Orbital distribution balance (max,min):    96    72

 Kpoints in:            6 . Kpoints trimmed:            5

siesta: k-grid: Number of k-points =     5
siesta: k-grid: Cutoff (effective) =    11.761 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid:    3   0   0      0.000
siesta: k-grid:    0   3   0      0.000
siesta: k-grid:    0   0   1      0.000
 
diag: Algorithm                                     = D&C
diag: Parallel over k                               =   F
diag: Use parallel 2D distribution                  =   T
diag: Parallel block-size                           = 24
diag: Parallel distribution                         =     2 x     4
diag: Used triangular part                          = Lower
diag: Absolute tolerance                            =  0.100E-15
diag: Orthogonalization factor                      =  0.100E-05
diag: Memory factor                                 =  1.0000

superc: Internal auxiliary supercell:     3 x     3 x     1  =       9
superc: Number of atoms, orbitals, and projectors:   1674   6696  15066
 
 Kpoints in:            6 . Kpoints trimmed:            5

transiesta: k-grid: Number of Green function k-points =     5
transiesta: k-grid: Supercell and displacements
transiesta: k-grid:    3   0   0      0.000
transiesta: k-grid:    0   3   0      0.000
transiesta: k-grid:    0   0   1      0.000
Electrode: Left has very few k-points in the semi-infinite direction, at least 20 is recommended.
Electrode: Right has very few k-points in the semi-infinite direction, at least 20 is recommended.
 
ts: **************************************************************
ts: Voltage                                         =    0.0000 Volts
ts: Save H and S matrices                           =    T
ts: Electronic temperature                          =  299.997806 K
ts: Transport along unit-cell vector                =    A3
ts: Transport along Cartesian vector                =    Z
ts: Fixing Hartree potential at cell boundary       =    -C
ts: Fix Hartree potential fraction                  =    1.0000
ts: Hartree potential offset                        =    0.000000 eV
ts: Solution method                                 =    BTD
ts: BTD pivoting method                             =    atom+Left
ts: BTD creation algorithm                          =    speed
ts: SCF DM tolerance                                = 0.100E-03
ts: SCF Hamiltonian tolerance                       =    0.001000 eV
ts: SCF converge charge                             =    T
ts: SCF charge tolerance                            = 0.816E+00
ts: Initialize DM by                                =    diagon
ts: *** TranSiesta will NOT update forces ***
ts: Will not correct charge fluctuations
ts: TS.SCF mixing options same as SCF
ts:           >> Electrodes << 
ts: >> Left
ts:   Electrode cell pivoting: E1, E2, E3           = A1, A2, A3
ts:   GF file                                       = siesta.TSGFLeft
ts:   Reuse existing GF-file                        =    T
ts:   Electrode TSHS file                           = Left.TSHS
ts:   # atoms used in electrode                     =   32
ts:   Electrode Bloch unity [E1 x E2 x E3]          = 1 x 1 x 1
ts:   Position in geometry                          = 1 -- 32
ts:   Semi-infinite direction for electrode         = negative wrt. E3
ts:   Chemical shift                                =    0.000000 eV
ts:   Electronic temperature                        =  299.997806 K
ts:   Gamma-only electrode                          =    F
ts:   Bulk H, S in electrode region                 =    T
ts:   Initial DM for electrodes                     = diagon
ts:   Cross-terms are updated
ts:   Manual delta-Ef shift                         =    0.000000 eV
ts:   Electrode self-energy imaginary Eta           =  0.1000E-02 eV
ts:   Electrode self-energy accuracy                =  0.1000E-12 eV
ts:   Electrode inter-layer distance (semi-inf)     =    1.3860 Ang
ts: >> Right
ts:   Electrode cell pivoting: E1, E2, E3           = A1, A2, A3
ts:   GF file                                       = siesta.TSGFRight
ts:   Reuse existing GF-file                        =    T
ts:   Electrode TSHS file                           = Right.TSHS
ts:   # atoms used in electrode                     =   32
ts:   Electrode Bloch unity [E1 x E2 x E3]          = 1 x 1 x 1
ts:   Position in geometry                          = 155 -- 186
ts:   Semi-infinite direction for electrode         = positive wrt. E3
ts:   Chemical shift                                =    0.000000 eV
ts:   Electronic temperature                        =  299.997806 K
ts:   Gamma-only electrode                          =    F
ts:   Bulk H, S in electrode region                 =    T
ts:   Initial DM for electrodes                     = diagon
ts:   Cross-terms are updated
ts:   Manual delta-Ef shift                         =    0.000000 eV
ts:   Electrode self-energy imaginary Eta           =  0.1000E-02 eV
ts:   Electrode self-energy accuracy                =  0.1000E-12 eV
ts:   Electrode inter-layer distance (semi-inf)     =    1.3860 Ang
ts:  ----------------- Contour ----------------- 
ts:            >> Residual contour << 
ts: Pole chemical potential                         =    0.0000 eV
ts:    Chemical potential temperature               =  299.9978 K
ts:    Number of poles                              =   16
ts:    Top energy point                             =    2.5989 eV
ts:          >> Equilibrium contour << 
ts: Contour name                                    =    TS.Contour.c-Left
ts:   circle contour E_min                          =  -40.0000 eV
ts:   circle contour E_max                          =   -0.2585 eV
ts:   circle contour points                         =   25
ts:   circle contour method                         =    Gauss-Legendre
ts: Contour name                                    =    TS.Contour.t-Left
ts:   tail contour E_min                            =   -0.2585 eV
ts:   tail contour E_max                            =     Infinity
ts:   tail contour points                           =   10
ts:   tail contour method                           =    Gauss-Fermi (0kT)
ts: **************************************************************
 
************************ Begin: TS CHECKS AND WARNINGS ************************
Without loosing performance you can increase the equilibrium integration precision.
You can add 5 more energy points in the equilibrium contours, for FREE!
This is 5 more energy points per chemical potential.
ts: ***       TranSiesta will NOT update forces       ***
ts: *** ALL FORCES AFTER TRANSIESTA HAS RUN ARE WRONG ***
************************ End: TS CHECKS AND WARNINGS **************************


>>> TranSiesta block information for FDF-file START <<<

%block TS.ChemPots
  Left
%endblock TS.ChemPots

%block TS.ChemPot.Left
  mu  V/2
  contour.eq
   begin
    c-Left
    t-Left
   end
%endblock TS.ChemPot.Left
%block TS.Contour.c-Left
  part circle
     from -40.00000 eV + V/2 to -10. kT + V/2
      points 25
        method g-legendre
%endblock TS.Contour.c-Left
%block TS.Contour.t-Left
  part tail
     from prev to + inf
      points 10
        method g-fermi
%endblock TS.Contour.t-Left

>>> TranSiesta block information for FDF-file END <<<


transiesta: Regions of atoms:
   ## (32): Elec.Left
     [ 1 -- 32 ]
   ## (32): Elec.Right
     [ 155 -- 186 ]
   -- (122): Device
     [ 33 -- 154 ]
 
  <sparsity:Left.TSHS
    nrows_g=128 nrows=128 sparsity=4.1875 nnzs=68608, refcount: 3>
  <sparsity:(TM [--,--, 0] of: Left.TSHS)
    nrows_g=128 nrows=128 sparsity=2.9648 nnzs=48576, refcount: 3>
  <sparsity:(TM [--,--,-1] of: Left.TSHS)
    nrows_g=128 nrows=128 sparsity=.6113 nnzs=10016, refcount: 3>
 Left principal cell is perfect!

Calculating all surface Green functions for: Left
 Fermi level shift in electrode (chemical potential) :        0.00000  eV
 Atoms available    / used atoms   :     32 /     32
 Orbitals available / used orbitals:    128 /    128
 Total self-energy calculations: 255
 Saving surface Green functions in: siesta.TSGFLeft
 Estimated file size:     66.250 MB
 Lopez Sancho, Lopez Sancho & Rubio recursive surface self-energy calculation...
 Lopez Sancho, Lopez Sancho & Rubio: Mean/std iterations:     3.6039 /     0.5908
 Lopez Sancho, Lopez Sancho & Rubio: Min/Max iterations :          3 /          5
Done creating 'siesta.TSGFLeft'.

  <sparsity:Right.TSHS
    nrows_g=128 nrows=128 sparsity=4.1875 nnzs=68608, refcount: 3>
  <sparsity:(TM [--,--, 0] of: Right.TSHS)
    nrows_g=128 nrows=128 sparsity=2.9648 nnzs=48576, refcount: 3>
  <sparsity:(TM [--,--, 1] of: Right.TSHS)
    nrows_g=128 nrows=128 sparsity=.6113 nnzs=10016, refcount: 3>
 Right principal cell is perfect!

Calculating all surface Green functions for: Right
 Fermi level shift in electrode (chemical potential) :        0.00000  eV
 Atoms available    / used atoms   :     32 /     32
 Orbitals available / used orbitals:    128 /    128
 Total self-energy calculations: 255
 Saving surface Green functions in: siesta.TSGFRight
 Estimated file size:     66.250 MB
 Lopez Sancho, Lopez Sancho & Rubio recursive surface self-energy calculation...
 Lopez Sancho, Lopez Sancho & Rubio: Mean/std iterations:     3.6039 /     0.5908
 Lopez Sancho, Lopez Sancho & Rubio: Min/Max iterations :          3 /          5
Done creating 'siesta.TSGFRight'.


                     ====================================
                        Single-point calculation
                     ====================================

superc: Internal auxiliary supercell:     3 x     3 x     1  =       9
superc: Number of atoms, orbitals, and projectors:   1674   6696  15066

outcell: Unit cell vectors (Ang):
        7.840400    0.000000    0.000000
        0.000000    7.840400    0.000000
        0.000000    0.000000   78.185125

outcell: Cell vector modules (Ang)   :    7.840400    7.840400   78.185125
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :   4806.1860
<dSpData1D:S at geom step 0
  <sparsity:sparsity for geom step 0
    nrows_g=744 nrows=96 sparsity=.0678 nnzs=37544, refcount: 7>
  <dData1D:(new from dSpData1D) n=37544, refcount: 1>
refcount: 1>
new_DM -- step:     1
Initializing Density Matrix...
 
Attempting to read DM, EDM from TSDE file... Failed...
Attempting to read DM from file... Failed...
DM filled with atomic data:
<dSpData2D:DM initialized from atoms
  <sparsity:sparsity for geom step 0
    nrows_g=744 nrows=96 sparsity=.0678 nnzs=37544, refcount: 8>
  <dData2D:DM n=37544 m=1, refcount: 1>
refcount: 1>

transiesta: Initialization run using siesta

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:     246     104
New grid distribution:   1
           1       1:   24    1:   12    1:   60
           2       1:   24    1:   12   61:  120
           3       1:   24    1:   12  121:  180
           4       1:   24    1:   12  181:  240
           5       1:   24   13:   24    1:   60
           6       1:   24   13:   24   61:  120
           7       1:   24   13:   24  121:  180
           8       1:   24   13:   24  181:  240

InitMesh: MESH =    48 x    48 x   480 =     1105920
InitMesh: (bp) =    24 x    24 x   240 =      138240
InitMesh: Mesh cutoff (required, used) =   100.000   103.588 Ry
ExtMesh (bp) on 0 =    68 x    56 x   104 =      396032
New grid distribution:   2
           1       1:   24    1:   24    1:   51
           2       1:   24    1:   24   91:  120
           3       1:   24    1:   24  151:  170
           4       1:   24    1:   24   52:   70
           5       1:   24    1:   24  171:  190
           6       1:   24    1:   24   71:   90
           7       1:   24    1:   24  121:  150
           8       1:   24    1:   24  191:  240
New grid distribution:   3
           1       1:   24    1:   24   97:  120
           2       1:   24    1:   24   72:   96
           3       1:   24    1:   24  121:  145
           4       1:   24    1:   24  195:  240
           5       1:   24    1:   24    1:   46
           6       1:   24    1:   24   47:   71
           7       1:   24    1:   24  146:  169
           8       1:   24    1:   24  170:  194
Setting up quadratic distribution...
ExtMesh (bp) on 0 =    68 x    68 x    95 =      439280
PhiOnMesh: Number of (b)points on node 0 =                29376
PhiOnMesh: nlist on node 0 =               360336
ts-Vha: -0.27977E-04 eV

stepf: Fermi-Dirac step function
ts-Vha:  0.22136E+02 eV

siesta: Program's energy decomposition (eV):
siesta: Ebs     =    -32358.547007
siesta: Eions   =     49736.534879
siesta: Ena     =     10366.459811
siesta: Ekin    =     18230.536829
siesta: Enl     =     -1794.903030
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       111.543866
siesta: DUscf   =       177.657779
siesta: DUext   =         0.000000
siesta: Exc     =    -12534.954355
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -34957.194700
siesta: Etot    =    -35180.193980
siesta: FreeEng =    -35180.244742

        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
   scf:    1   -34957.194700   -35180.193980   -35180.244742  1.632967 -3.912086 41.842365
timer: Routine,Calls,Time,% = IterSCF        1       6.867  54.44
ts-Vha:  0.64348E+01 eV
   scf:    2   -35217.569958   -35206.853708   -35206.918674  0.075974 -4.051979 10.952256
ts-Vha:  0.35982E+01 eV
   scf:    3   -35214.008972   -35210.706350   -35210.765991  0.022096 -4.111567  7.139735
ts-Vha:  0.20219E+01 eV
   scf:    4   -35221.292512   -35216.947208   -35217.002072  0.047480 -4.231956  8.984880
ts-Vha: -0.99450E+00 eV
   scf:    5   -35246.659231   -35233.822157   -35233.879539  0.077859 -4.540991  7.414931
ts-Vha: -0.10610E+01 eV
   scf:    6   -35247.138867   -35240.759154   -35240.816378  0.033896 -4.654619  5.593794
ts-Vha:  0.14604E+02 eV
   scf:    7   -35218.173026   -35237.871234   -35237.935844  0.077526 -4.656092 30.967434
ts-Vha:  0.20441E+02 eV
   scf:    8   -35206.692898   -35223.641494   -35223.682819  0.026693 -4.655812 44.341665
ts-Vha: -0.18137E+02 eV
   scf:    9   -35117.323386   -35226.254766   -35226.321634  0.157344 -5.082352 43.660820
ts-Vha: -0.10470E+03 eV
   scf:   10   -33211.117006   -34471.645375   -34471.728417  0.290467 -5.432319224.179540
ts-Vha: -0.18470E+03 eV
   scf:   11   -30920.193551   -32905.816262   -32905.912349  0.251488 -5.654871389.326952
ts-Vha: -0.20646E+03 eV
   scf:   12   -31692.324894   -32315.710708   -32315.828196  0.077916 -5.807301434.777231
ts-Vha: -0.27164E+03 eV
   scf:   13   -27624.123317   -30122.754962   -30122.887912  0.181872 -6.739039578.458730
ts-Vha: -0.19570E+03 eV
   scf:   14   -34765.465932   -32677.367439   -32677.493735  0.266898 -5.857197404.588047
ts-Vha: -0.38919E+03 eV
   scf:   15   -13122.111134   -24388.118735   -24388.241691  0.587285 -7.423181850.923874
ts-Vha: -0.16535E+03 eV
   scf:   16   -38609.763274   -33400.861409   -33400.954720  0.614511 -5.546080342.795940
ts-Vha: -0.32423E+01 eV
   scf:   17   -35384.106039   -35253.640470   -35253.696983  0.508841 -4.860219 11.391404
ts-Vha:  0.13910E+01 eV
   scf:   18   -35255.565386   -35255.289894   -35255.346427  0.018171 -4.791227  2.373511
ts-Vha:  0.10792E+02 eV
   scf:   19   -35237.772440   -35249.562972   -35249.628263  0.034940 -4.745094 21.524496
ts-Vha: -0.87349E+00 eV
   scf:   20   -35249.838200   -35254.704302   -35254.760886  0.039450 -4.806470  7.436658
ts-Vha:  0.11064E+02 eV
   scf:   21   -35234.591992   -35249.253282   -35249.337817  0.052789 -4.699634 19.892069
ts-Vha: -0.10488E+03 eV
   scf:   22   -32756.041454   -34455.714858   -34455.784878  0.349834 -5.282083229.247420
ts-Vha: -0.10409E+04 eV
   scf:   23   212203.691997    52859.722316    52859.571789  1.803785-10.649733**********
ts-Vha: -0.57345E+01 eV
   scf:   24   -36988.033314   -35251.173025   -35251.229765  2.075681 -4.891573 17.079993
ts-Vha: -0.33164E+03 eV
   scf:   25   -11855.374397   -27307.489814   -27307.593931  0.973789 -6.966294717.163742
ts-Vha: -0.26614E+03 eV
   scf:   26   -32954.597049   -30315.664311   -30315.771742  0.263221 -6.312514568.819493
ts-Vha: -0.41365E+03 eV
   scf:   27   -13037.950271   -22593.929373   -22594.099284  0.534960 -7.300025911.619840
ts-Vha: -0.44721E+03 eV
   scf:   28   -17776.195637   -20237.161981   -20237.288892  0.178184 -7.389985989.873423
ts-Vha: -0.25593E+03 eV
   scf:   29   -38010.155461   -30630.213631   -30630.318021  0.596799 -5.994863549.879504
ts-Vha:  0.46417E+01 eV
   scf:   30   -35226.939541   -35254.831715   -35254.896565  0.821933 -4.738649  6.676825
ts-Vha:  0.31251E+02 eV
   scf:   31   -35099.536444   -35199.748921   -35199.846521  0.108640 -4.618547 60.316278
ts-Vha:  0.12474E+01 eV
   scf:   32   -35253.201640   -35255.232266   -35255.289197  0.114540 -4.773305  3.213523
ts-Vha: -0.24594E+01 eV
   scf:   33   -35252.494828   -35254.426081   -35254.483409  0.023979 -4.872204 10.833187
ts-Vha: -0.65286E+01 eV
   scf:   34   -35246.315373   -35250.905036   -35250.963601  0.019394 -4.933157 19.241584
ts-Vha: -0.56649E+01 eV
   scf:   35   -35253.183537   -35252.085523   -35252.142829  0.005423 -4.925174 17.250601
ts-Vha: -0.16566E+02 eV
   scf:   36   -35203.661810   -35231.851384   -35231.913468  0.042781 -4.988129 40.348981
ts-Vha: -0.21878E+03 eV
   scf:   37   -26014.331487   -31980.696728   -31980.812205  0.642209 -5.791887462.107832
ts-Vha: -0.21538E+03 eV
   scf:   38   -32179.479391   -32080.536596   -32080.655434  0.024629 -5.796548456.008250
ts-Vha: -0.23981E+03 eV
   scf:   39   -30464.453242   -31294.581799   -31294.715996  0.097956 -6.070823511.127307
ts-Vha: -0.26729E+03 eV
   scf:   40   -29277.279834   -30313.447777   -30313.561779  0.105624 -6.643981569.423910
ts-Vha: -0.10297E+03 eV
   scf:   41   -36858.826150   -34497.062041   -34497.134353  0.520718 -5.416358222.471873
ts-Vha: -0.26722E+03 eV
   scf:   42   -24290.400716   -30306.276833   -30306.393027  0.532404 -6.650333569.169094
ts-Vha: -0.22816E+03 eV
   scf:   43   -32946.029897   -31682.518588   -31682.631982  0.134436 -5.956812484.576446
ts-Vha: -0.38701E+01 eV
   scf:   44   -35467.045883   -35253.059308   -35253.119318  0.731367 -5.009264 14.342544
ts-Vha: -0.58458E+01 eV
   scf:   45   -35248.218192   -35250.808830   -35250.869133  0.011041 -5.031699 19.171279
ts-Vha: -0.19252E+01 eV
   scf:   46   -35257.333606   -35254.685753   -35254.746370  0.020924 -4.990904  9.652057
ts-Vha:  0.93702E+02 eV
   scf:   47   -33396.327008   -34649.278555   -34649.364703  0.371005 -4.559754210.789041
ts-Vha: -0.14467E+01 eV
   scf:   48   -35227.521232   -35255.239350   -35255.300945  0.369358 -5.025787  8.124305
ts-Vha:  0.11683E+03 eV
   scf:   49   -32487.388183   -34344.451753   -34344.512391  0.406743 -4.011223251.237233
ts-Vha:  0.13706E+03 eV
   scf:   50   -33575.426457   -33975.885734   -33975.992761  0.125449 -3.523767299.175758
ts-Vha:  0.11736E+03 eV
   scf:   51   -34587.414423   -34295.792795   -34295.839195  0.134209 -4.303078266.186927
ts-Vha:  0.20197E+03 eV
   scf:   52   -29964.803317   -32389.538037   -32389.653558  0.599322 -3.100040457.486739
ts-Vha:  0.27651E+01 eV
   scf:   53   -35354.804977   -35255.195591   -35255.263529  0.988496 -5.052343  8.291755
ts-Vha: -0.26839E+02 eV
   scf:   54   -35088.969438   -35201.331381   -35201.398029  0.116920 -5.248945 60.899700
ts-Vha: -0.46232E+02 eV
   scf:   55   -34972.173817   -35099.560541   -35099.615234  0.076861 -5.407014102.831888
ts-Vha: -0.10820E+02 eV
   scf:   56   -35306.755772   -35246.450809   -35246.522132  0.143972 -5.213420 25.481892
ts-Vha: -0.26570E+03 eV
   scf:   57   -21105.178790   -30386.606300   -30386.701214  0.800744 -6.737174576.378213
ts-Vha: -0.26621E+03 eV
   scf:   58   -30346.443851   -30366.542669   -30366.636514  0.003741 -6.803910577.859496
ts-Vha: -0.32697E+02 eV
   scf:   59   -36276.027402   -35176.921984   -35176.984953  0.707854 -5.249916 72.669038
ts-Vha: -0.15592E+02 eV
   scf:   60   -35276.907464   -35236.494932   -35236.565197  0.068552 -5.149528 37.672368
ts-Vha: -0.47630E+02 eV
   scf:   61   -34866.779261   -35087.198825   -35087.260705  0.171372 -5.313929108.257002
ts-Vha: -0.11369E+03 eV
   scf:   62   -33334.207899   -34355.609116   -34355.728152  0.210744 -5.535446244.277761
ts-Vha: -0.10919E+03 eV
   scf:   63   -34491.953376   -34424.464386   -34424.574169  0.016980 -5.520272234.488664
ts-Vha: -0.23255E+02 eV
   scf:   64   -35509.617882   -35214.546939   -35214.611177  0.324243 -5.181372 53.380271
ts-Vha: -0.35194E+02 eV
   scf:   65   -35102.698654   -35163.515764   -35163.578185  0.058379 -5.236078 79.316196
ts-Vha: -0.29260E+02 eV
   scf:   66   -35216.514194   -35191.248116   -35191.314434  0.027516 -5.245366 66.326049
ts-Vha: -0.40610E+02 eV
   scf:   67   -35065.512262   -35132.971079   -35133.023969  0.056586 -5.289659 92.072662
ts-Vha: -0.68007E+01 eV
   scf:   68   -35292.535639   -35252.361398   -35252.425687  0.149652 -5.150803 17.004334
ts-Vha: -0.94349E+01 eV
   scf:   69   -35244.424733   -35248.717368   -35248.784151  0.019976 -5.126036 23.810955
ts-Vha: -0.17869E+02 eV
   scf:   70   -35207.252882   -35230.461998   -35230.531244  0.055981 -5.158192 42.596533
ts-Vha: -0.74792E+01 eV
   scf:   71   -35264.770760   -35251.578535   -35251.642420  0.064704 -5.133216 18.495241
ts-Vha: -0.61527E+01 eV
   scf:   72   -35253.997439   -35252.891285   -35252.956444  0.008649 -5.163523 15.826968
ts-Vha: -0.10310E+02 eV
   scf:   73   -35239.924040   -35247.090899   -35247.159204  0.025598 -5.172604 25.705932
ts-Vha: -0.28287E+02 eV
   scf:   74   -35123.172534   -35196.022823   -35196.087934  0.072615 -5.169765 63.015757
ts-Vha: -0.22952E+03 eV
   scf:   75   -25336.360967   -31632.080492   -31632.196400  0.654682 -6.169066497.171067
ts-Vha: -0.35086E+01 eV
   scf:   76   -35437.054845   -35255.006837   -35255.074025  0.739716 -5.134052 10.323401
ts-Vha: -0.22276E+03 eV
   scf:   77   -25253.151106   -31861.790471   -31861.901253  0.691090 -6.024563477.499190
ts-Vha: -0.26565E+03 eV
   scf:   78   -28737.301782   -30369.365473   -30369.456854  0.156355 -6.832813577.096160
ts-Vha: -0.10087E+03 eV
   scf:   79   -36855.390068   -34539.031071   -34539.124559  0.511882 -5.464542219.025574
ts-Vha: -0.11882E+03 eV
   scf:   80   -33975.498330   -34268.127843   -34268.253498  0.064921 -5.529834257.795331
ts-Vha: -0.40538E+02 eV
   scf:   81   -35585.064829   -35130.447174   -35130.510632  0.241540 -5.197451 94.068092
ts-Vha: -0.25096E+02 eV
   scf:   82   -35259.532556   -35203.739808   -35203.803500  0.091560 -5.119021 60.121106
ts-Vha: -0.21922E+02 eV
   scf:   83   -35228.650130   -35216.794536   -35216.858250  0.023498 -5.164544 52.660973
ts-Vha: -0.13746E+02 eV
   scf:   84   -35254.447614   -35238.029959   -35238.094782  0.061400 -5.028508 36.161954
ts-Vha: -0.32407E+01 eV
   scf:   85   -35261.939911   -35253.955427   -35254.021994  0.044358 -5.064206 11.783095
ts-Vha: -0.53902E+02 eV
   scf:   86   -34642.885483   -35036.911267   -35036.997073  0.223783 -5.196055125.726652
ts-Vha:  0.12695E+01 eV
   scf:   87   -35247.003820   -35253.900941   -35253.973886  0.221291 -5.118968  8.318369
ts-Vha: -0.97525E+00 eV
   scf:   88   -35257.360296   -35256.428705   -35256.492725  0.034989 -5.083965  5.049362
ts-Vha: -0.62793E+00 eV
   scf:   89   -35256.661535   -35256.552480   -35256.616670  0.002431 -5.085646  4.262483
ts-Vha: -0.10019E+01 eV
   scf:   90   -35256.185047   -35256.386098   -35256.449320  0.005128 -5.064299  5.198250
ts-Vha: -0.11314E+01 eV
   scf:   91   -35255.974029   -35256.188090   -35256.252470  0.005805 -5.082708  5.630147
ts-Vha: -0.30038E+01 eV
   scf:   92   -35254.401023   -35255.426840   -35255.490754  0.010484 -5.109010  9.954929
ts-Vha: -0.17141E+01 eV
   scf:   93   -35257.178916   -35256.495652   -35256.560746  0.016159 -5.110791  6.451696
ts-Vha: -0.11457E+01 eV
   scf:   94   -35256.949292   -35256.821724   -35256.884220  0.016490 -5.066259  5.316678
ts-Vha: -0.24334E+01 eV
   scf:   95   -35255.581409   -35256.260561   -35256.323087  0.005239 -5.084364  8.320794
ts-Vha:  0.11253E+01 eV
   scf:   96   -35257.085684   -35257.167299   -35257.231529  0.019314 -5.037959  0.793050
ts-Vha:  0.55077E+01 eV
   scf:   97   -35252.837956   -35255.680289   -35255.749412  0.021358 -5.017334 10.387812
ts-Vha:  0.12715E+02 eV
   scf:   98   -35234.667263   -35247.174991   -35247.248546  0.038512 -5.007415 27.892002
ts-Vha:  0.14059E+02 eV
   scf:   99   -35242.219995   -35244.762502   -35244.834185  0.006780 -4.998139 31.082785
ts-Vha:  0.12787E+01 eV
   scf:  100   -35257.992860   -35257.182573   -35257.248057  0.061888 -5.057058  1.242783
ts-Vha:  0.12772E+02 eV
   scf:  101   -35227.555714   -35247.066157   -35247.139671  0.055789 -5.012915 28.069930
ts-Vha:  0.44112E+01 eV
   scf:  102   -35260.455432   -35256.195388   -35256.263306  0.037570 -5.044017  8.977604
ts-Vha:  0.63229E+00 eV
   scf:  103   -35257.084828   -35257.191580   -35257.255115  0.020673 -5.065269  1.396654
ts-Vha:  0.23594E+01 eV
   scf:  104   -35256.611942   -35257.017338   -35257.084440  0.010640 -5.053621  3.910897
ts-Vha:  0.77910E+00 eV
   scf:  105   -35257.187358   -35257.201592   -35257.265198  0.009431 -5.066509  1.131419
ts-Vha:  0.54404E+00 eV
   scf:  106   -35257.174450   -35257.190008   -35257.253117  0.000988 -5.070816  1.600816
ts-Vha:  0.11698E+01 eV
   scf:  107   -35257.166214   -35257.192255   -35257.257271  0.002421 -5.067765  0.995911
ts-Vha:  0.46392E+00 eV
   scf:  108   -35257.141411   -35257.184625   -35257.247585  0.002545 -5.071633  1.761783
ts-Vha:  0.11993E+01 eV
   scf:  109   -35257.159586   -35257.192366   -35257.257511  0.003306 -5.068737  1.020838
ts-Vha:  0.14036E+01 eV
   scf:  110   -35257.158170   -35257.176930   -35257.242646  0.001270 -5.068842  1.531374
ts-Vha:  0.10223E+01 eV
   scf:  111   -35257.210538   -35257.199416   -35257.264070  0.002099 -5.071950  0.766799
ts-Vha:  0.52789E+01 eV
   scf:  112   -35252.843362   -35255.707343   -35255.776248  0.024070 -5.052992 11.201574
ts-Vha:  0.12129E+02 eV
   scf:  113   -35237.019191   -35248.018260   -35248.091281  0.033266 -5.030106 27.125991
ts-Vha:  0.31660E+01 eV
   scf:  114   -35259.796620   -35256.747420   -35256.814673  0.043009 -5.062657  6.139834
ts-Vha:  0.17812E+01 eV
   scf:  115   -35257.349272   -35257.128243   -35257.194877  0.009700 -5.068116  2.492378
ts-Vha:  0.10017E+02 eV
   scf:  116   -35240.490081   -35251.212187   -35251.287414  0.040287 -5.037268 21.913737
ts-Vha:  0.13527E+02 eV
   scf:  117   -35238.971021   -35245.553442   -35245.622535  0.020325 -5.024491 30.563311
ts-Vha:  0.35094E+01 eV
   scf:  118   -35260.549873   -35256.604153   -35256.670969  0.048743 -5.058371  7.070695
ts-Vha:  0.50170E+01 eV
   scf:  119   -35255.002140   -35255.880264   -35255.948621  0.006549 -5.056422 10.451673
ts-Vha:  0.14332E+02 eV
   scf:  120   -35226.339792   -35244.173749   -35244.243359  0.044781 -5.021823 32.170979
ts-Vha:  0.15750E+01 eV
   scf:  121   -35258.572370   -35257.159156   -35257.225153  0.063139 -5.066216  2.022916
ts-Vha:  0.29768E+01 eV
   scf:  122   -35256.306693   -35256.815190   -35256.882277  0.009261 -5.059716  5.700491
ts-Vha:  0.13403E+01 eV
   scf:  123   -35257.326661   -35257.183224   -35257.248730  0.010760 -5.068986  1.409602
ts-Vha:  0.11758E+01 eV
   scf:  124   -35257.203932   -35257.194704   -35257.259757  0.001103 -5.069608  0.969444
ts-Vha:  0.23963E+01 eV
   scf:  125   -35256.668437   -35256.994448   -35257.061590  0.008653 -5.066689  4.218716
ts-Vha:  0.28760E+01 eV
   scf:  126   -35256.681639   -35256.847865   -35256.914893  0.003308 -5.063114  5.500356
ts-Vha:  0.15214E+01 eV
   scf:  127   -35257.322640   -35257.163950   -35257.229993  0.009712 -5.070261  1.856312
ts-Vha:  0.28137E+01 eV
   scf:  128   -35256.437923   -35256.871357   -35256.938555  0.008559 -5.061929  5.276697
ts-Vha:  0.23617E+01 eV
   scf:  129   -35257.123237   -35257.005873   -35257.072979  0.003017 -5.064097  4.089947
ts-Vha:  0.10046E+01 eV
   scf:  130   -35257.242993   -35257.200566   -35257.265070  0.008860 -5.070155  0.796968
ts-Vha:  0.55901E+01 eV
   scf:  131   -35252.238121   -35255.509342   -35255.579179  0.024546 -5.044352 11.936189
ts-Vha:  0.11904E+01 eV
   scf:  132   -35257.422439   -35257.190411   -35257.255637  0.023662 -5.066717  1.027941
ts-Vha:  0.14651E+01 eV
   scf:  133   -35257.156803   -35257.176960   -35257.242319  0.003452 -5.077533  1.645801
ts-Vha:  0.12216E+01 eV
   scf:  134   -35257.212549   -35257.197189   -35257.261928  0.001779 -5.078632  1.051152
ts-Vha:  0.12352E+01 eV
   scf:  135   -35257.196016   -35257.196610   -35257.261372  0.000097 -5.077962  1.081832
ts-Vha:  0.12370E+01 eV
   scf:  136   -35257.195435   -35257.196026   -35257.260813  0.000217 -5.078902  1.089739
ts-Vha:  0.12632E+01 eV
   scf:  137   -35257.193850   -35257.194973   -35257.259808  0.000273 -5.078450  1.144159
ts-Vha:  0.13825E+01 eV
   scf:  138   -35257.170031   -35257.183168   -35257.248427  0.001138 -5.079866  1.444880
ts-Vha:  0.11394E+01 eV
   scf:  139   -35257.217547   -35257.202981   -35257.267376  0.002335 -5.077332  0.865183
ts-Vha:  0.71843E+00 eV
   scf:  140   -35257.191110   -35257.207648   -35257.270113  0.005377 -5.071315  1.179171
ts-Vha:  0.86322E+00 eV
   scf:  141   -35257.197855   -35257.207439   -35257.271009  0.005462 -5.079780  0.970202
ts-Vha:  0.43284E+01 eV
   scf:  142   -35254.472403   -35256.295769   -35256.362503  0.019615 -5.064723  8.612858
ts-Vha: -0.49140E+00 eV
   scf:  143   -35256.088480   -35257.049631   -35257.111351  0.021791 -5.094179  3.753605
ts-Vha:  0.10526E+01 eV
   scf:  144   -35257.192019   -35257.205695   -35257.269982  0.005669 -5.075381  0.677187
ts-Vha:  0.47498E+01 eV
   scf:  145   -35253.581079   -35255.948752   -35256.014523  0.022070 -5.023766 10.222131
ts-Vha:  0.49933E+01 eV
   scf:  146   -35255.763811   -35255.863758   -35255.931208  0.005618 -5.063965 10.572718
ts-Vha:  0.54166E+01 eV
   scf:  147   -35255.357676   -35255.616842   -35255.685922  0.001389 -5.060969 11.480825
ts-Vha:  0.48979E+01 eV
   scf:  148   -35256.183831   -35255.909627   -35255.977148  0.002020 -5.065276 10.332287
ts-Vha:  0.58071E+01 eV
   scf:  149   -35254.749040   -35255.357787   -35255.428105  0.003414 -5.057669 12.370460
ts-Vha:  0.43291E+01 eV
   scf:  150   -35256.912673   -35256.210502   -35256.276660  0.005221 -5.064126  9.070536
ts-Vha:  0.92147E+00 eV
   scf:  151   -35257.265559   -35257.209489   -35257.273252  0.021442 -5.079584  0.839782
ts-Vha:  0.90619E+00 eV
   scf:  152   -35257.210156   -35257.209864   -35257.273620  0.000543 -5.078413  0.871088
ts-Vha:  0.70255E+00 eV
   scf:  153   -35257.202601   -35257.207886   -35257.270859  0.000961 -5.080997  1.203001
ts-Vha:  0.96393E+00 eV
   scf:  154   -35257.205537   -35257.209319   -35257.273179  0.001291 -5.079439  0.780251
ts-Vha:  0.96027E+00 eV
   scf:  155   -35257.211834   -35257.210597   -35257.274377  0.000409 -5.078498  0.771163
ts-Vha:  0.52773E+00 eV
   scf:  156   -35257.174538   -35257.199336   -35257.261857  0.001625 -5.080746  1.565767
ts-Vha:  0.89857E+00 eV
   scf:  157   -35257.212306   -35257.210915   -35257.274470  0.002162 -5.079301  0.868025
ts-Vha:  0.70920E+00 eV
   scf:  158   -35257.203538   -35257.208656   -35257.271647  0.001303 -5.080261  1.199222
ts-Vha:  0.13135E+01 eV
   scf:  159   -35257.155147   -35257.196007   -35257.260689  0.002920 -5.075701  1.248803
ts-Vha:  0.74989E+01 eV
   scf:  160   -35247.874928   -35253.944270   -35254.018219  0.033695 -5.049006 16.391801
ts-Vha: -0.29461E+01 eV
   scf:  161   -35250.292880   -35256.011690   -35256.073654  0.041476 -5.124909  9.508901
ts-Vha:  0.46448E+01 eV
   scf:  162   -35251.936383   -35256.054616   -35256.120969  0.028189 -5.064918  9.744026
ts-Vha:  0.29288E+00 eV
   scf:  163   -35256.826240   -35257.174666   -35257.237073  0.024138 -5.082449  2.104798
ts-Vha:  0.11120E+01 eV
   scf:  164   -35257.170634   -35257.197462   -35257.262168  0.002969 -5.076665  0.845224
ts-Vha:  0.61206E+00 eV
   scf:  165   -35257.183908   -35257.200955   -35257.263860  0.003448 -5.069144  1.413726
ts-Vha:  0.20428E+00 eV
   scf:  166   -35257.115181   -35257.164444   -35257.226744  0.002757 -5.086569  2.284863
ts-Vha:  0.53677E+01 eV
   scf:  167   -35252.026318   -35255.611828   -35255.681107  0.028735 -5.061560 11.515175
ts-Vha:  0.17275E+01 eV
   scf:  168   -35257.656010   -35257.140498   -35257.206281  0.020647 -5.073049  2.353151
ts-Vha: -0.35157E+00 eV
   scf:  169   -35256.694410   -35257.075390   -35257.137333  0.008810 -5.088242  3.561625
ts-Vha: -0.23166E+00 eV
   scf:  170   -35257.124807   -35257.100624   -35257.162516  0.000529 -5.086817  3.273154
ts-Vha:  0.75893E+01 eV
   scf:  171   -35246.117083   -35253.845045   -35253.919694  0.037406 -5.048862 16.550761
ts-Vha:  0.74223E-01 eV
   scf:  172   -35256.311489   -35257.150341   -35257.212307  0.037613 -5.081276  2.592672
ts-Vha:  0.64684E+00 eV
   scf:  173   -35257.237635   -35257.205580   -35257.268386  0.002631 -5.081740  1.325991
ts-Vha:  0.11742E+01 eV
   scf:  174   -35257.182021   -35257.204301   -35257.268656  0.002737 -5.076827  0.909025
ts-Vha:  0.34716E+00 eV
   scf:  175   -35257.114789   -35257.184716   -35257.246834  0.003180 -5.083136  1.955654
ts-Vha:  0.32287E+00 eV
   scf:  176   -35257.176719   -35257.180811   -35257.242973  0.000759 -5.087688  2.018305
ts-Vha:  0.82480E+00 eV
   scf:  177   -35257.224429   -35257.212072   -35257.275132  0.002138 -5.078703  0.993506
ts-Vha:  0.75463E+01 eV
   scf:  178   -35247.487442   -35253.986078   -35254.059577  0.034483 -5.054718 16.169440
ts-Vha:  0.72508E+01 eV
   scf:  179   -35254.533041   -35254.262658   -35254.335489  0.001572 -5.055665 15.497193
ts-Vha:  0.35844E+01 eV
   scf:  180   -35257.985190   -35256.588005   -35256.654447  0.015846 -5.069432  7.129393
ts-Vha:  0.71937E+00 eV
   scf:  181   -35257.162089   -35257.210207   -35257.273178  0.017709 -5.081456  1.158566
ts-Vha:  0.80683E+00 eV
   scf:  182   -35257.209540   -35257.210260   -35257.273475  0.000729 -5.081494  1.039854
ts-Vha:  0.58871E+00 eV
   scf:  183   -35257.192643   -35257.203195   -35257.265783  0.001037 -5.082663  1.437795
ts-Vha:  0.66909E+00 eV
   scf:  184   -35257.209731   -35257.206701   -35257.269537  0.000291 -5.081698  1.281504
ts-Vha:  0.71760E+00 eV
   scf:  185   -35257.211803   -35257.209353   -35257.272254  0.000573 -5.080981  1.173024
ts-Vha:  0.58922E+00 eV
   scf:  186   -35257.196372   -35257.203464   -35257.266052  0.000548 -5.081827  1.432599
ts-Vha:  0.52720E+00 eV
   scf:  187   -35257.194163   -35257.198965   -35257.261445  0.000466 -5.084794  1.567256
ts-Vha:  0.52286E+00 eV
   scf:  188   -35257.199704   -35257.199347   -35257.261784  0.000254 -5.083573  1.568756
ts-Vha:  0.52618E+00 eV
   scf:  189   -35257.201796   -35257.200653   -35257.262948  0.000716 -5.082777  1.555317
ts-Vha:  0.55702E+01 eV
   scf:  190   -35251.810158   -35255.482427   -35255.551464  0.027273 -5.047527 11.962164
ts-Vha:  0.13205E+02 eV
   scf:  191   -35232.418130   -35246.030230   -35246.098959  0.038836 -5.029209 29.977625
ts-Vha:  0.47094E+01 eV
   scf:  192   -35260.863599   -35256.019178   -35256.085491  0.042204 -5.063930  9.930731
ts-Vha:  0.20113E+01 eV
   scf:  193   -35257.602222   -35257.095045   -35257.161334  0.016735 -5.073562  3.056458
ts-Vha:  0.75906E+01 eV
   scf:  194   -35248.506017   -35253.914062   -35253.987642  0.027908 -5.054082 16.364409
ts-Vha:  0.50166E+00 eV
   scf:  195   -35256.821104   -35257.199098   -35257.261369  0.035916 -5.083244  1.602548
ts-Vha:  0.43353E+00 eV
   scf:  196   -35257.187851   -35257.193636   -35257.255787  0.000221 -5.083852  1.751978
ts-Vha:  0.26261E+01 eV
   scf:  197   -35256.317254   -35256.947327   -35257.013775  0.013494 -5.073993  4.651302
ts-Vha:  0.23309E+01 eV
   scf:  198   -35257.104340   -35257.029527   -35257.095847  0.002044 -5.074831  3.869354
ts-Vha:  0.18303E+01 eV
   scf:  199   -35257.218976   -35257.134861   -35257.200615  0.003473 -5.075914  2.544398
ts-Vha:  0.16761E+01 eV
   scf:  200   -35257.180962   -35257.158932   -35257.224425  0.001207 -5.076139  2.141514
ts-Vha:  0.19399E+01 eV
   scf:  201   -35257.067089   -35257.115949   -35257.181866  0.001897 -5.075124  2.830902
ts-Vha:  0.84295E+00 eV
   scf:  202   -35257.211463   -35257.211883   -35257.275199  0.006597 -5.083008  0.966878
ts-Vha:  0.10402E+01 eV
   scf:  203   -35257.203883   -35257.209399   -35257.273360  0.001086 -5.081970  0.670860
ts-Vha:  0.86938E+00 eV
   scf:  204   -35257.212158   -35257.211918   -35257.275318  0.000921 -5.082992  0.924958
ts-Vha:  0.51421E+01 eV
   scf:  205   -35252.960952   -35255.789250   -35255.856742  0.024899 -5.066362 10.883857
ts-Vha:  0.21362E+01 eV
   scf:  206   -35257.674906   -35257.072459   -35257.138650  0.017018 -5.077391  3.362811
ts-Vha:  0.43666E+01 eV
   scf:  207   -35254.968251   -35256.216402   -35256.282113  0.014011 -5.067867  9.095866
ts-Vha:  0.24554E+01 eV
   scf:  208   -35257.487316   -35256.995088   -35257.061570  0.011777 -5.078627  4.187581
ts-Vha:  0.51050E+01 eV
   scf:  209   -35254.157562   -35255.834979   -35255.902296  0.014085 -5.063903 10.716619
ts-Vha:  0.63497E+00 eV
   scf:  210   -35257.057533   -35257.209055   -35257.271612  0.025466 -5.085704  1.308067
ts-Vha:  0.70232E+00 eV
   scf:  211   -35257.215023   -35257.212204   -35257.274928  0.000322 -5.086579  1.171402
ts-Vha:  0.90489E+00 eV
   scf:  212   -35257.213289   -35257.214364   -35257.277694  0.001198 -5.082354  0.824010
ts-Vha:  0.87462E+00 eV
   scf:  213   -35257.217025   -35257.215815   -35257.279083  0.000666 -5.084578  0.852989
ts-Vha:  0.88846E+00 eV
   scf:  214   -35257.215901   -35257.215865   -35257.279181  0.000064 -5.084406  0.829535
ts-Vha:  0.89534E+00 eV
   scf:  215   -35257.215733   -35257.215801   -35257.279146  0.000052 -5.084404  0.819422
ts-Vha:  0.10496E+01 eV
   scf:  216   -35257.208927   -35257.213299   -35257.277154  0.000779 -5.083498  0.595106
ts-Vha:  0.87356E+00 eV
   scf:  217   -35257.214984   -35257.215347   -35257.278615  0.000918 -5.085226  0.860640
ts-Vha:  0.42732E+00 eV
   scf:  218   -35257.157150   -35257.193847   -35257.255730  0.002597 -5.084973  1.797570
ts-Vha:  0.40377E+01 eV
   scf:  219   -35254.926959   -35256.524930   -35256.594165  0.017985 -5.093006  7.412435
ts-Vha: -0.88910E+00 eV
   scf:  220   -35255.630184   -35256.939035   -35257.000236  0.018172 -5.118520  4.587744
ts-Vha:  0.27091E+01 eV
   scf:  221   -35255.916939   -35256.920753   -35256.987302  0.014659 -5.080591  4.841565
ts-Vha:  0.23915E+01 eV
   scf:  222   -35257.101818   -35257.015745   -35257.082224  0.002252 -5.081552  3.990086
ts-Vha:  0.26231E+01 eV
   scf:  223   -35256.873569   -35256.947105   -35257.013671  0.001720 -5.080215  4.625806
ts-Vha:  0.31703E+01 eV
   scf:  224   -35256.547656   -35256.759786   -35256.826297  0.003959 -5.072685  6.034051
ts-Vha:  0.32619E+01 eV
   scf:  225   -35256.680223   -35256.720468   -35256.786866  0.001346 -5.077216  6.303648
ts-Vha:  0.33477E+01 eV
   scf:  226   -35256.663673   -35256.692356   -35256.758879  0.000458 -5.074749  6.490807
ts-Vha:  0.35129E+01 eV
   scf:  227   -35256.534150   -35256.614592   -35256.680856  0.001600 -5.076544  6.955914
ts-Vha:  0.32772E+01 eV
   scf:  228   -35256.841106   -35256.731276   -35256.797753  0.002738 -5.073978  6.306780
ts-Vha:  0.41182E+01 eV
   scf:  229   -35255.875041   -35256.332784   -35256.398524  0.005919 -5.070750  8.542580
ts-Vha:  0.38454E+01 eV
   scf:  230   -35256.632777   -35256.486971   -35256.553868  0.003075 -5.061608  7.772140
ts-Vha:  0.20875E+01 eV
   scf:  231   -35257.459347   -35257.103901   -35257.170295  0.012271 -5.081665  3.049023
ts-Vha:  0.16477E+01 eV
   scf:  232   -35257.238588   -35257.181686   -35257.247770  0.004579 -5.075923  1.807230
ts-Vha:  0.17463E+01 eV
   scf:  233   -35257.151169   -35257.167540   -35257.233572  0.002037 -5.069591  2.117100
ts-Vha:  0.13567E+01 eV
   scf:  234   -35257.237212   -35257.213028   -35257.277664  0.004659 -5.073341  0.933657
ts-Vha:  0.12874E+01 eV
   scf:  235   -35257.219418   -35257.216427   -35257.280817  0.000557 -5.075954  0.753674
ts-Vha:  0.16000E+01 eV
   scf:  236   -35257.158721   -35257.192300   -35257.257732  0.002435 -5.068554  1.618573
ts-Vha:  0.11272E+01 eV
   scf:  237   -35257.227545   -35257.220909   -35257.284744  0.003111 -5.090566  0.301594
ts-Vha:  0.11144E+01 eV
   scf:  238   -35257.225034   -35257.223161   -35257.286957  0.000953 -5.092642  0.239115
ts-Vha:  0.10780E+01 eV
   scf:  239   -35257.222971   -35257.223129   -35257.286754  0.000312 -5.092538  0.156823
ts-Vha:  0.88310E+00 eV
   scf:  240   -35257.218516   -35257.222935   -35257.285547  0.002068 -5.080735  0.466724
ts-Vha:  0.94121E+00 eV
   scf:  241   -35257.224110   -35257.223664   -35257.286444  0.000304 -5.079448  0.327787
ts-Vha:  0.10006E+01 eV
   scf:  242   -35257.227993   -35257.226192   -35257.289330  0.001452 -5.079594  0.125117
ts-Vha:  0.10983E+01 eV
   scf:  243   -35257.226686   -35257.226985   -35257.290631  0.000820 -5.077856  0.188566
ts-Vha:  0.10412E+01 eV
   scf:  244   -35257.228695   -35257.228063   -35257.291576  0.000637 -5.079174  0.033154
ts-Vha:  0.10033E+01 eV
   scf:  245   -35257.228167   -35257.228218   -35257.291562  0.000461 -5.082024  0.116850
ts-Vha:  0.10092E+01 eV
   scf:  246   -35257.228629   -35257.228439   -35257.291719  0.000436 -5.083746  0.100754
ts-Vha:  0.12901E+01 eV
   scf:  247   -35257.209072   -35257.222266   -35257.286595  0.001783 -5.079538  0.695792
ts-Vha:  0.11448E+01 eV
   scf:  248   -35257.230915   -35257.227539   -35257.291283  0.000801 -5.081033  0.287613
ts-Vha:  0.10919E+01 eV
   scf:  249   -35257.229161   -35257.228472   -35257.291996  0.000231 -5.081861  0.142772
ts-Vha:  0.11170E+01 eV
   scf:  250   -35257.227661   -35257.228096   -35257.291717  0.000125 -5.081174  0.212065
ts-Vha:  0.11327E+01 eV
   scf:  251   -35257.227483   -35257.227801   -35257.291487  0.000119 -5.081076  0.257410
ts-Vha:  0.11089E+01 eV
   scf:  252   -35257.228600   -35257.228227   -35257.291823  0.000157 -5.081693  0.191902
ts-Vha:  0.10815E+01 eV
   scf:  253   -35257.228893   -35257.228593   -35257.292071  0.000168 -5.081760  0.113679
ts-Vha:  0.11208E+01 eV
   scf:  254   -35257.227309   -35257.228022   -35257.291659  0.000192 -5.081709  0.224530
ts-Vha:  0.10659E+01 eV
   scf:  255   -35257.229181   -35257.228737   -35257.292149  0.000293 -5.082320  0.066910
ts-Vha:  0.10613E+01 eV
   scf:  256   -35257.228796   -35257.228767   -35257.292164  0.000035 -5.082262  0.053996
ts-Vha:  0.10474E+01 eV
   scf:  257   -35257.228917   -35257.228852   -35257.292184  0.000077 -5.082361  0.013902
ts-Vha:  0.10669E+01 eV
   scf:  258   -35257.228664   -35257.228776   -35257.292155  0.000212 -5.081911  0.068929
ts-Vha:  0.10377E+01 eV
   scf:  259   -35257.229021   -35257.228937   -35257.292194  0.000136 -5.082348  0.021987
ts-Vha:  0.10398E+01 eV
   scf:  260   -35257.228955   -35257.228947   -35257.292213  0.000052 -5.082472  0.017251
ts-Vha:  0.10578E+01 eV
   scf:  261   -35257.228783   -35257.228881   -35257.292229  0.000133 -5.082545  0.042953
ts-Vha:  0.10546E+01 eV
   scf:  262   -35257.228923   -35257.228903   -35257.292238  0.000024 -5.082652  0.033606
ts-Vha:  0.10473E+01 eV
   scf:  263   -35257.228975   -35257.228941   -35257.292244  0.000052 -5.082747  0.012228
ts-Vha:  0.10451E+01 eV
   scf:  264   -35257.228964   -35257.228953   -35257.292246  0.000033 -5.082713  0.005329
ts-Vha:  0.10460E+01 eV
   scf:  265   -35257.228979   -35257.228967   -35257.292262  0.000085 -5.082745  0.006444
ts-Vha:  0.10452E+01 eV
   scf:  266   -35257.228996   -35257.228982   -35257.292269  0.000045 -5.083088  0.003967
ts-Vha:  0.10443E+01 eV
   scf:  267   -35257.229026   -35257.229005   -35257.292278  0.000057 -5.083796  0.007488
ts-Vha:  0.10458E+01 eV
   scf:  268   -35257.229012   -35257.229009   -35257.292285  0.000055 -5.084233  0.003487
ts-Vha:  0.10456E+01 eV
   scf:  269   -35257.228993   -35257.229001   -35257.292284  0.000031 -5.084470  0.003882
ts-Vha:  0.10456E+01 eV
   scf:  270   -35257.228999   -35257.229000   -35257.292285  0.000007 -5.084535  0.003682
ts-Vha:  0.10465E+01 eV
   scf:  271   -35257.229053   -35257.229028   -35257.292294  0.000129 -5.084987  0.003133
ts-Vha:  0.10460E+01 eV
   scf:  272   -35257.229033   -35257.229031   -35257.292294  0.000004 -5.085046  0.003325
ts-Vha:  0.10464E+01 eV
   scf:  273   -35257.229037   -35257.229034   -35257.292296  0.000035 -5.085565  0.002142
ts-Vha:  0.10465E+01 eV
   scf:  274   -35257.229034   -35257.229034   -35257.292296  0.000004 -5.085633  0.002017
ts-Vha:  0.10467E+01 eV
   scf:  275   -35257.229031   -35257.229033   -35257.292297  0.000027 -5.085981  0.001476
ts-Vha:  0.10467E+01 eV
   scf:  276   -35257.229033   -35257.229033   -35257.292297  0.000014 -5.086017  0.001547
ts-Vha:  0.10467E+01 eV
   scf:  277   -35257.229033   -35257.229033   -35257.292297  0.000005 -5.086035  0.001487
ts-Vha:  0.10471E+01 eV
   scf:  278   -35257.229039   -35257.229036   -35257.292299  0.000051 -5.086482  0.001249
ts-Vha:  0.10471E+01 eV
   scf:  279   -35257.229036   -35257.229036   -35257.292299  0.000006 -5.086510  0.001261
ts-Vha:  0.10472E+01 eV
   scf:  280   -35257.229035   -35257.229036   -35257.292299  0.000024 -5.086852  0.000649

SCF Convergence by DM+H criterion
max |DM_out - DM_in|         :     0.0000238754
max |H_out - H_in|      (eV) :     0.0006493440
SCF cycle converged after 280 iterations

                     ***************************
                     *  WELCOME TO TRANSIESTA  *
                     ***************************

ts-Vha:  0.10472E+01 eV

transiesta: created H and S sparsity pattern:
  <sparsity:(M of: G ((UC of: T T T sparsity for geom step 0)))
    nrows_g=744 nrows=744 sparsity=.1590 nnzs=87998, refcount: 1>

transiesta: update sparsity pattern same as H and S.

transiesta: Determining an optimal tri-matrix using: atom+Left
transiesta: Established a near-optimal partition for the tri-diagonal matrix.
BTD partitions (9): 
  [ 49, 95, 96, 64, [100] * 2, [96] * 2, 48 ]
transiesta: Matrix elements in % of full matrix:  33.41427 %

transiesta: mem of electrodes (static):                     0.50MB
transiesta: mem of global update arrays (static):           4.03MB
transiesta: mem of tri-diagonal matrices:                   5.64MB
transiesta: Total memory usage:                            10.17MB

transiesta: Charge distribution, target =    816.00000
Total charge                  [Q]  :    816.00000
Device                        [D]  :    555.05969
Left                          [E1] :    125.54080
Left                 / device [C1] :      4.92868
Right                         [E2] :    125.54030
Right                / device [C2] :      4.93053
Other                         [O]  :      0.00000
Excess charge                [dQ]  : -3.41061E-13

transiesta: *** The forces are NOT updated ***
transiesta: ***  Will set the energy-density matrix to 0!  ***
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   553.438   125.541     4.618   125.540     4.649 -.221E+01
ts-Vha:  0.88353E+01 eV

siesta: Program's energy decomposition (eV):
siesta: Ebs     =    -16948.830697
siesta: Eions   =     49736.534879
siesta: Ena     =     10366.459811
siesta: Ekin    =     17380.509421
siesta: Enl     =     -1378.807100
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       416.394571
siesta: DUscf   =        68.293177
siesta: DUext   =         0.000000
siesta: Exc     =    -12346.066495
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -35172.978755
siesta: Etot    =    -35229.751495
siesta: FreeEng =    -35229.751495
ts: E-dN      =         0.000000
ts: Band Stru =    -11993.792043
ts: Kinetic   =     14965.723750
ts: Ion-elec  =  -1240243.622630
ts: Eharris   =    -38609.742810
ts: Etot      =    -38666.515550
ts: FreeEng   =    -38666.515550

        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
ts-scf:    1   -38609.742810   -38666.515550   -38666.515550  0.108478 -5.086852 18.257927
timer: Routine,Calls,Time,% = TS             1       3.106   0.19
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   553.978   125.541     4.737   125.540     4.748 -.146E+01
ts-Vha:  0.63631E+01 eV
ts-scf:    2   -38693.831222   -38678.411054   -38678.411054  0.036586 -5.086852 11.428315
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.978   125.541     4.901   125.540     4.901 -.139E+00
ts-Vha:  0.20864E+01 eV
ts-scf:    3   -38705.770287   -38692.669897   -38692.669897  0.066898 -5.086852  2.069060
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.120   125.541     4.918   125.540     4.921 0.401E-01
ts-Vha:  0.14411E+01 eV
ts-scf:    4   -38695.528440   -38694.001657   -38694.001657  0.009793 -5.086852  1.460700
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.885   125.541     4.885   125.540     4.896 -.253E+00
ts-Vha:  0.20727E+01 eV
ts-scf:    5   -38688.511743   -38691.725865   -38691.725865  0.017842 -5.086852  1.921791
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.012   125.541     4.906   125.540     4.910 -.900E-01
ts-Vha:  0.14089E+01 eV
ts-scf:    6   -38694.584682   -38693.066438   -38693.066438  0.009787 -5.086852  0.223383
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.001   125.541     4.905   125.540     4.909 -.104E+00
ts-Vha:  0.14549E+01 eV
ts-scf:    7   -38692.824535   -38692.955684   -38692.955684  0.000719 -5.086852  0.326058
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.998   125.541     4.906   125.540     4.910 -.104E+00
ts-Vha:  0.14761E+01 eV
ts-scf:    8   -38693.005338   -38692.980885   -38692.980885  0.000647 -5.086852  0.299102
mix: Pulay -- inversion failed, > SVD [rank/size] 5 / 7
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.988   125.541     4.904   125.540     4.909 -.118E+00
ts-Vha:  0.15343E+01 eV
ts-scf:    9   -38692.747267   -38692.874631   -38692.874631  0.000897 -5.086852  0.471211
mix: Pulay -- inversion failed, > SVD [rank/size] 5 / 8
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.989   125.541     4.904   125.540     4.910 -.116E+00
ts-Vha:  0.15288E+01 eV
ts-scf:   10   -38692.902410   -38692.887359   -38692.887359  0.000078 -5.086852  0.457571
mix: Pulay -- inversion failed, > SVD [rank/size] 5 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.990   125.541     4.905   125.540     4.910 -.114E+00
ts-Vha:  0.15229E+01 eV
ts-scf:   11   -38692.917019   -38692.900949   -38692.900949  0.000086 -5.086852  0.442194
mix: Pulay -- inversion failed, > SVD [rank/size] 5 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.002   125.541     4.907   125.540     4.911 -.997E-01
ts-Vha:  0.14600E+01 eV
ts-scf:   12   -38693.155156   -38693.017549   -38693.017549  0.000920 -5.086852  0.268408
mix: Pulay -- inversion failed, > SVD [rank/size] 5 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.026   125.541     4.911   125.540     4.915 -.674E-01
ts-Vha:  0.13520E+01 eV
ts-scf:   13   -38693.595077   -38693.285594   -38693.285594  0.001596 -5.086852  0.002530
mix: Pulay -- inversion failed, > SVD [rank/size] 5 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.026   125.541     4.911   125.540     4.915 -.674E-01
ts-Vha:  0.13520E+01 eV
ts-scf:   14   -38693.286136   -38693.285858   -38693.285858  0.000003 -5.086852  0.002510
mix: Pulay -- inversion failed, > SVD [rank/size] 5 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.026   125.541     4.911   125.540     4.915 -.674E-01
ts-Vha:  0.13520E+01 eV
ts-scf:   15   -38693.286156   -38693.286009   -38693.286009  0.000003 -5.086852  0.002443
mix: Pulay -- inversion failed, > SVD [rank/size] 6 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.025   125.541     4.911   125.540     4.915 -.675E-01
ts-Vha:  0.13520E+01 eV
ts-scf:   16   -38693.293820   -38693.289961   -38693.289961  0.000086 -5.086852  0.001335
mix: Pulay -- inversion failed, > SVD [rank/size] 6 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.025   125.541     4.911   125.540     4.915 -.675E-01
ts-Vha:  0.13520E+01 eV
ts-scf:   17   -38693.290064   -38693.290017   -38693.290017  0.000002 -5.086852  0.001324
mix: Pulay -- inversion failed, > SVD [rank/size] 5 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.025   125.541     4.911   125.540     4.915 -.675E-01
ts-Vha:  0.13520E+01 eV
ts-scf:   18   -38693.290183   -38693.290100   -38693.290100  0.000002 -5.086852  0.001303
mix: Pulay -- inversion failed, > SVD [rank/size] 5 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.025   125.541     4.911   125.540     4.915 -.675E-01
ts-Vha:  0.13521E+01 eV
ts-scf:   19   -38693.290747   -38693.290424   -38693.290424  0.000005 -5.086852  0.001311
mix: Pulay -- inversion failed, > SVD [rank/size] 5 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.025   125.541     4.911   125.540     4.915 -.675E-01
ts-Vha:  0.13519E+01 eV
ts-scf:   20   -38693.293512   -38693.291944   -38693.291944  0.000029 -5.086852  0.000817

SCF Convergence by DM+H+dQ criterion
max |DM_out - DM_in|         :     0.0000293667
max |H_out - H_in|      (eV) :     0.0008167050
     Q(TS) - Q(dev)          :    -0.0674557686
SCF cycle converged after 20 iterations

Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:     246     104
ts-Vha:  0.13519E+01 eV

siesta: E_KS(eV) =           -35256.5279

siesta: E_KS - E_eggbox =    -35256.5279

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot  -25.801314   25.824464  -24.776195
----------------------------------------
   Max    8.454602
   Res    2.036967    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    8.454602    constrained

Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar):      357.41      360.36      364.17        5.79        4.47      -10.62
(Free)E + p*V (eV/cell)   -36338.3813
Target enthalpy (eV/cell)   -35256.5279

transiesta: Charge distribution, target =    816.00000
Total charge                  [Q]  :    815.93254
Device                        [D]  :    555.02489
Left                          [E1] :    125.54080
Left                 / device [C1] :      4.91137
Right                         [E2] :    125.54030
Right                / device [C2] :      4.91519
Other                         [O]  :      0.00000
Excess charge                [dQ]  : -6.74558E-02


siesta: Program's energy decomposition (eV):
siesta: Ebs     =     -9799.303560
siesta: Eions   =     49736.534879
siesta: Ena     =     10366.459811
siesta: Ekin    =     17404.258495
siesta: Enl     =     -1371.143296
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       391.843732
siesta: DUscf   =        57.191059
siesta: DUext   =         0.000000
siesta: Exc     =    -12368.602810
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -35256.529457
siesta: Etot    =    -35256.527889
siesta: FreeEng =    -35256.527889
ts: E-dN      =         0.000000
ts: Band Stru =     -7146.927243
ts: Kinetic   =     14989.472824
ts: Ion-elec  =  -1247473.867487
ts: Eharris   =    -38693.293512
ts: Etot      =    -38693.291944
ts: FreeEng   =    -38693.291944

siesta: Final energy (eV):
siesta:  Band Struct. =   -9799.303560
siesta:       Kinetic =   17404.258495
siesta:       Hartree =  615183.189123
siesta:       Edftu   =       0.000000
siesta:       Eso     =       0.000000
siesta:    Ext. field =       0.000000
siesta:   Exch.-corr. =  -12368.602810
siesta:  Ion-electron =-1246451.889103
siesta:       Ion-ion =  590976.516406
siesta:       Ekinion =       0.000000
siesta:         Total =  -35256.527889
ts:         E-dN  =       0.000000
ts:     Band Stru =   -7146.927243
ts:       Kinetic =   14989.472824
ts:      Ion-elec =-1247473.867487
ts:         Total =  -38693.291944
siesta:         Fermi =      -5.086852

siesta: Atomic forces (eV/Ang):
siesta:      1    0.009874    0.041467    4.627315
siesta:      2    0.009889    0.041467    4.627316
siesta:      3    0.009888    0.041453    4.627313
siesta:      4    0.009873    0.041453    4.627314
siesta:      5    0.004453   -0.007733   -0.501107
siesta:      6    0.004453   -0.007738   -0.501109
siesta:      7    0.004467   -0.007730   -0.501040
siesta:      8    0.004467   -0.007724   -0.501034
siesta:      9    0.015880   -0.009278    0.249329
siesta:     10    0.015880   -0.009290    0.249325
siesta:     11    0.015912   -0.009740    0.249357
siesta:     12    0.015913   -0.009738    0.249362
siesta:     13    0.002482   -0.004966   -0.134536
siesta:     14    0.002497   -0.004979   -0.134536
siesta:     15    0.002876   -0.004944   -0.134574
siesta:     16    0.002862   -0.004942   -0.134572
siesta:     17    0.013328   -0.011139    0.036602
siesta:     18    0.013349   -0.011131    0.036587
siesta:     19    0.011994   -0.010814    0.036640
siesta:     20    0.011973   -0.010820    0.036631
siesta:     21    0.009802   -0.008967    0.021463
siesta:     22    0.009781   -0.008974    0.021448
siesta:     23    0.010134   -0.007993    0.023259
siesta:     24    0.010154   -0.007987    0.023240
siesta:     25    0.004176    0.003640    0.042647
siesta:     26    0.004727    0.003517    0.043971
siesta:     27    0.003949   -0.008953    0.046209
siesta:     28    0.003388   -0.009054    0.045618
siesta:     29    0.054291    0.001861    0.070049
siesta:     30    0.054103   -0.000490    0.068630
siesta:     31    0.065769    0.000251    0.067812
siesta:     32    0.065950   -0.002134    0.066328
siesta:     33   -0.004318    0.049274    0.130063
siesta:     34   -0.005075    0.046310    0.127457
siesta:     35   -0.022983    0.052326    0.119102
siesta:     36   -0.022240    0.049360    0.117858
siesta:     37    0.038501   -0.062523    0.040955
siesta:     38    0.038544   -0.062242    0.041020
siesta:     39    0.030664   -0.031303   -0.043736
siesta:     40    0.030623   -0.030989   -0.043652
siesta:     41   -0.046700    0.005387    0.044668
siesta:     42   -0.046711    0.005172    0.044883
siesta:     43    0.002079    0.065851   -0.011705
siesta:     44    0.002119    0.065666   -0.011506
siesta:     45    0.014408   -0.029791    0.043523
siesta:     46    0.014376   -0.029639    0.043528
siesta:     47    0.055108   -0.054501   -0.042125
siesta:     48    0.055110   -0.054346   -0.042152
siesta:     49    0.191215    0.085614    0.012143
siesta:     50    0.191220    0.085676    0.012100
siesta:     51   -0.241837    0.029370   -0.016172
siesta:     52   -0.241797    0.029428   -0.016219
siesta:     53    0.051669   -0.129246    0.446120
siesta:     54    0.051645   -0.129286    0.446122
siesta:     55   -0.002531    0.035191   -0.332677
siesta:     56   -0.002555    0.035179   -0.332675
siesta:     57   -0.161175   -0.083528   -0.049668
siesta:     58   -0.161169   -0.083520   -0.049686
siesta:     59    0.127471    0.192718   -0.243267
siesta:     60    0.127477    0.192758   -0.243276
siesta:     61   -0.040548    0.013235   -1.800877
siesta:     62   -0.040566    0.013223   -1.800877
siesta:     63    0.094285   -0.094409   -2.025704
siesta:     64    0.094293   -0.094410   -2.025697
siesta:     65   -1.710811   -0.180174    6.758113
siesta:     66   -1.710817   -0.180157    6.758133
siesta:     67    2.005247    0.536702    6.589535
siesta:     68    2.005225    0.536728    6.589548
siesta:     69   -4.142528   -3.382240   -6.486384
siesta:     70   -4.142360   -3.382255   -6.486380
siesta:     71    5.160854   -2.571729   -4.156234
siesta:     72    5.160685   -2.571743   -4.156253
siesta:     73    1.602652    2.264819    1.335725
siesta:     74    1.602534    2.264891    1.335703
siesta:     75   -0.428135    0.263827   -0.149639
siesta:     76   -0.428127    0.263902   -0.149634
siesta:     77   -5.944062    0.561543    5.355851
siesta:     78   -5.944056    0.561772    5.355818
siesta:     79   -0.599916    3.880500   -2.869785
siesta:     80   -0.599991    3.880437   -2.869799
siesta:     81   -1.843911    4.973579    8.402005
siesta:     82   -1.844109    4.973561    8.402003
siesta:     83    0.238390    0.053966   -0.061190
siesta:     84    0.238407    0.053964   -0.061187
siesta:     85    0.091399   -0.205138    0.013871
siesta:     86    0.091419   -0.205126    0.013868
siesta:     87   -1.159650    4.685120   -1.125700
siesta:     88   -1.159894    4.685004   -1.125692
siesta:     89    0.855183   -0.967093   -5.995219
siesta:     90    0.855189   -0.966904   -5.995213
siesta:     91   -2.147098    0.883340   -2.570141
siesta:     92   -2.147101    0.883529   -2.570133
siesta:     93   -0.448445    0.499771   -0.033194
siesta:     94   -0.448462    0.499710   -0.033194
siesta:     95   -5.967014   -0.730172   -1.195631
siesta:     96   -5.967041   -0.730168   -1.195640
siesta:     97    2.279000    0.683635   -4.360370
siesta:     98    2.279178    0.683612   -4.360378
siesta:     99   -5.560551   -1.397582    8.365372
siesta:    100   -5.560542   -1.397331    8.365375
siesta:    101    0.150028   -0.065544   -0.046415
siesta:    102    0.150074   -0.065469   -0.046414
siesta:    103   -0.016144   -0.277612   -0.035166
siesta:    104   -0.016205   -0.277615   -0.035152
siesta:    105   -1.045641    4.823626   -6.295759
siesta:    106   -1.045637    4.823483   -6.295753
siesta:    107   -2.028341    0.901677   -2.667755
siesta:    108   -2.028354    0.901744   -2.667756
siesta:    109    0.310080    3.611290   -8.454588
siesta:    110    0.310240    3.611296   -8.454602
siesta:    111   -0.368515    0.564602    0.157689
siesta:    112   -0.368528    0.564529    0.157661
siesta:    113   -2.226987   -2.593201    1.477268
siesta:    114   -2.226989   -2.593202    1.477262
siesta:    115    5.468149   -4.345704    7.514293
siesta:    116    5.468150   -4.345499    7.514323
siesta:    117    4.296459    1.730892    1.520873
siesta:    118    4.296456    1.730916    1.520870
siesta:    119   -0.291071   -2.454551   -6.500771
siesta:    120   -0.291068   -2.454559   -6.500770
siesta:    121    0.051726    1.716385   -6.733671
siesta:    122    0.051707    1.716413   -6.733665
siesta:    123    0.172000   -0.088671    1.965283
siesta:    124    0.172009   -0.088655    1.965280
siesta:    125   -0.125374   -0.001029    1.886168
siesta:    126   -0.125366   -0.001027    1.886169
siesta:    127   -0.141090   -0.032495    0.199035
siesta:    128   -0.141086   -0.032510    0.199029
siesta:    129    0.136205    0.083502    0.092143
siesta:    130    0.136183    0.083522    0.092152
siesta:    131    0.006410   -0.013744    0.309514
siesta:    132    0.006469   -0.013735    0.309511
siesta:    133    0.090475   -0.072783   -0.402988
siesta:    134    0.090434   -0.072787   -0.402982
siesta:    135    0.006820    0.225320    0.016174
siesta:    136    0.006768    0.225298    0.016218
siesta:    137   -0.024820   -0.187827   -0.066246
siesta:    138   -0.024736   -0.187832   -0.066287
siesta:    139    0.070086   -0.047065    0.010446
siesta:    140    0.070220   -0.047077    0.010417
siesta:    141    0.020958   -0.025934   -0.002711
siesta:    142    0.020794   -0.025911   -0.002711
siesta:    143   -0.045804    0.003000   -0.001285
siesta:    144   -0.045977    0.003019   -0.001091
siesta:    145    0.017752    0.029193   -0.041365
siesta:    146    0.017954    0.029188   -0.041580
siesta:    147    0.017874   -0.027884   -0.010158
siesta:    148    0.017551   -0.027819   -0.010245
siesta:    149    0.038687   -0.046184   -0.088502
siesta:    150    0.038973   -0.046105   -0.088440
siesta:    151   -0.051605   -0.044088   -0.252128
siesta:    152   -0.048625   -0.044835   -0.250908
siesta:    153   -0.044312   -0.067291   -0.260526
siesta:    154   -0.047292   -0.068054   -0.263153
siesta:    155    0.008621   -0.006906    0.040552
siesta:    156    0.006252   -0.007411    0.039216
siesta:    157    0.009619   -0.014346    0.040584
siesta:    158    0.011989   -0.014844    0.042144
siesta:    159    0.007297   -0.019094   -0.010588
siesta:    160    0.007208   -0.019642   -0.011198
siesta:    161   -0.004296   -0.018976   -0.008561
siesta:    162   -0.004206   -0.019541   -0.009910
siesta:    163    0.005351   -0.008441   -0.031055
siesta:    164    0.005348   -0.008453   -0.031075
siesta:    165    0.004727   -0.009038   -0.032690
siesta:    166    0.004729   -0.009037   -0.032659
siesta:    167    0.005790   -0.021721   -0.035514
siesta:    168    0.005789   -0.021716   -0.035519
siesta:    169    0.005981   -0.022960   -0.035444
siesta:    170    0.005982   -0.022940   -0.035458
siesta:    171    0.008454   -0.013202    0.130436
siesta:    172    0.008473   -0.013202    0.130441
siesta:    173    0.008404   -0.013455    0.130465
siesta:    174    0.008385   -0.013439    0.130468
siesta:    175    0.004300   -0.023588   -0.252019
siesta:    176    0.004312   -0.023566   -0.252016
siesta:    177    0.003900   -0.023563   -0.252000
siesta:    178    0.003888   -0.023553   -0.251998
siesta:    179    0.007083   -0.014227    0.485609
siesta:    180    0.007084   -0.014222    0.485603
siesta:    181    0.007077   -0.014258    0.485538
siesta:    182    0.007077   -0.014243    0.485541
siesta:    183   -0.015981   -0.024124   -4.621087
siesta:    184   -0.015981   -0.024122   -4.621087
siesta:    185   -0.015989   -0.024136   -4.621101
siesta:    186   -0.015989   -0.024123   -4.621108
siesta: ----------------------------------------
siesta:    Tot  -25.801314   25.824464  -24.776195

siesta: Stress tensor (static) (eV/Ang**3):
siesta:     0.223078   -0.006655    0.002782
siesta:    -0.006628    0.224916    0.003578
siesta:     0.002788    0.003615    0.227294

siesta: Cell volume =       4806.186009 Ang**3

siesta: Pressure (static):
siesta:                Solid            Molecule  Units
siesta:          -0.00245158         -0.00152634  Ry/Bohr**3
siesta:          -0.22509604         -0.14014320  eV/Ang**3
siesta:        -360.64752115       -224.53658610  kBar
(Free)E+ p_basis*V_orbitals  =      -35210.565820
(Free)Eharris+ p_basis*V_orbitals  =      -35210.567388

siesta: Electric dipole (a.u.)  =    0.000000    0.000000   -0.054925
siesta: Electric dipole (Debye) =    0.000000    0.000000   -0.139607

cite: Please see "siesta.bib" for an exhaustive BiBTeX file.
cite: Please clearly indicate Siesta version in published work: 4.1.5
cite: This calculation has made use of the following articles
cite: which are encouraged to be cited in a published work.
        Primary SIESTA paper
          DOI: www.doi.org/10.1088/0953-8984/14/11/302
        Primary TranSiesta paper
          DOI: www.doi.org/10.1103/PhysRevB.65.165401
        TranSiesta N-electrode
          DOI: www.doi.org/10.1016/j.cpc.2016.09.022
 
>> End of run:  12-OCT-2026  13:43:25
Job completed
