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  13:16:11

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

reinit: Reading from standard input
reinit: Dumped input in INPUT_TMP.77486
************************** 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

k-point displ. along   1 input, could be:     0.00    0.50
k-point displ. along   2 input, could be:     0.00    0.50
 Kpoints in:           84 . Kpoints trimmed:           79

siesta: k-grid: Number of k-points =    79
siesta: k-grid: Cutoff (effective) =    39.093 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid:   12   0   0      0.000
siesta: k-grid:    0  12   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
 
k-point displ. along   1 input, could be:     0.00    0.50
k-point displ. along   2 input, could be:     0.00    0.50
 Kpoints in:           84 . Kpoints trimmed:           79

transiesta: k-grid: Number of Green function k-points =    79
transiesta: k-grid: Supercell and displacements
transiesta: k-grid:   12   0   0      0.000
transiesta: k-grid:    0  12   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: 4029
 Saving surface Green functions in: siesta.TSGFLeft
 Estimated file size:   1046.750 MB
 Lopez Sancho, Lopez Sancho & Rubio recursive surface self-energy calculation...
 Lopez Sancho, Lopez Sancho & Rubio: Mean/std iterations:     3.6111 /     0.6015
 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: 4029
 Saving surface Green functions in: siesta.TSGFRight
 Estimated file size:   1046.750 MB
 Lopez Sancho, Lopez Sancho & Rubio recursive surface self-energy calculation...
 Lopez Sancho, Lopez Sancho & Rubio: Mean/std iterations:     3.6106 /     0.6007
 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:  0.17820E+02 eV

siesta: Program's energy decomposition (eV):
siesta: Ebs     =    -27256.087830
siesta: Eions   =     49736.534879
siesta: Ena     =     10366.459811
siesta: Ekin    =     18229.736076
siesta: Enl     =     -1795.550428
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       112.233213
siesta: DUscf   =       167.938919
siesta: DUext   =         0.000000
siesta: Exc     =    -12534.392094
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -34986.510433
siesta: Etot    =    -35190.109382
siesta: FreeEng =    -35190.159633

        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
   scf:    1   -34986.510433   -35190.109382   -35190.159633  1.632883 -3.960754 32.527009
timer: Routine,Calls,Time,% = IterSCF        1      81.268  57.14
ts-Vha:  0.73530E+01 eV
   scf:    2   -35215.892952   -35206.428769   -35206.474944  0.047650 -4.060208 12.431196
ts-Vha:  0.43333E+01 eV
   scf:    3   -35215.627098   -35211.330741   -35211.372680  0.016644 -4.130254  7.577454
ts-Vha: -0.34929E-01 eV
   scf:    4   -35239.224653   -35226.885244   -35226.927276  0.062350 -4.415525  8.079048
ts-Vha: -0.19688E+01 eV
   scf:    5   -35241.056549   -35234.617109   -35234.661696  0.040563 -4.583347  9.097433
ts-Vha:  0.13759E+00 eV
   scf:    6   -35256.538494   -35246.438332   -35246.482518  0.056649 -4.718284  2.388259
ts-Vha:  0.22227E+02 eV
   scf:    7   -35169.098135   -35223.521290   -35223.566832  0.088820 -4.658840 46.308075
ts-Vha:  0.25576E+02 eV
   scf:    8   -35198.885384   -35211.810407   -35211.857350  0.022805 -4.682968 54.791121
ts-Vha: -0.79911E+02 eV
   scf:    9   -33628.439107   -34797.693739   -34797.805564  0.297155 -5.343054169.693918
ts-Vha: -0.62541E+02 eV
   scf:   10   -35123.043032   -34970.476900   -34970.573265  0.057850 -5.295101133.868124
ts-Vha: -0.15428E+03 eV
   scf:   11   -31685.324932   -33607.507025   -33607.620423  0.278498 -5.548579322.121387
ts-Vha: -0.12981E+03 eV
   scf:   12   -34494.122441   -34070.315959   -34070.443784  0.080570 -5.522135273.462857
ts-Vha: -0.49823E+03 eV
   scf:   13    10163.032590   -17017.804418   -17017.931335  0.905808 -8.177566**********
ts-Vha: -0.24491E+03 eV
   scf:   14   -40142.740685   -31183.113408   -31183.219637  0.793168 -6.403044505.556919
ts-Vha: -0.45741E+03 eV
   scf:   15    -5536.140880   -20144.255727   -20144.391809  0.615930 -7.961609985.927901
ts-Vha:  0.13191E+01 eV
   scf:   16   -35429.241275   -35255.430131   -35255.478731  1.264708 -4.837377  2.118267
ts-Vha:  0.31405E+01 eV
   scf:   17   -35257.288638   -35256.819780   -35256.869574  0.035454 -4.938853  5.173667
ts-Vha:  0.13893E+03 eV
   scf:   18   -31443.943492   -33971.598066   -33971.669739  0.525469 -3.709847297.584038
ts-Vha:  0.16892E+03 eV
   scf:   19   -32505.452546   -33289.637868   -33289.770700  0.161875 -3.420445381.561238
ts-Vha:  0.66860E+02 eV
   scf:   20   -35886.169618   -34947.787393   -34947.843767  0.571293 -4.704909148.531536
ts-Vha:  0.45779E+02 eV
   scf:   21   -35250.130498   -35114.863827   -35114.916966  0.074518 -4.794377100.771278
ts-Vha:  0.24163E+02 eV
   scf:   22   -35292.056521   -35220.836392   -35220.883791  0.100168 -4.849521 51.014330
ts-Vha:  0.14640E+01 eV
   scf:   23   -35258.249243   -35257.181963   -35257.231008  0.075829 -4.955493  1.693520
ts-Vha:  0.50949E+00 eV
   scf:   24   -35257.041709   -35257.144108   -35257.193969  0.005699 -4.962954  1.886918
ts-Vha: -0.14619E+01 eV
   scf:   25   -35255.729425   -35256.579774   -35256.630804  0.009162 -4.972281  6.084070
ts-Vha: -0.81376E+01 eV
   scf:   26   -35242.736301   -35251.226486   -35251.281115  0.026884 -5.121878 20.923962
ts-Vha: -0.75247E+01 eV
   scf:   27   -35252.985040   -35252.123182   -35252.177043  0.002925 -5.129291 19.392926
ts-Vha: -0.67627E+01 eV
   scf:   28   -35253.863747   -35253.021710   -35253.075133  0.009014 -5.139031 17.548338
ts-Vha:  0.61347E+00 eV
   scf:   29   -35258.216429   -35257.538937   -35257.588537  0.030180 -5.098771  1.487972
ts-Vha: -0.34458E+01 eV
   scf:   30   -35253.768367   -35256.205181   -35256.257632  0.015792 -5.107972  9.609054
ts-Vha: -0.25636E+01 eV
   scf:   31   -35257.109874   -35256.690314   -35256.742284  0.006627 -5.104634  7.501410
ts-Vha:  0.13958E+03 eV
   scf:   32   -31177.587880   -33913.362125   -33913.420799  0.507840 -3.862664303.772496
ts-Vha:  0.13891E+03 eV
   scf:   33   -33924.116466   -33918.941017   -33919.009724  0.019051 -3.908088303.279207
ts-Vha:  0.38231E+02 eV
   scf:   34   -35692.636984   -35160.832650   -35160.882848  0.429160 -4.894255 81.745959
ts-Vha: -0.31211E+01 eV
   scf:   35   -35235.160715   -35256.352168   -35256.404119  0.125975 -5.129278  9.243001
ts-Vha:  0.95965E+00 eV
   scf:   36   -35257.650654   -35257.565831   -35257.615310  0.014943 -5.083714  1.459392
ts-Vha:  0.33810E+01 eV
   scf:   37   -35256.324782   -35257.142703   -35257.194807  0.007780 -5.067814  6.731488
ts-Vha:  0.14795E+02 eV
   scf:   38   -35222.485403   -35244.236212   -35244.288146  0.040351 -5.018809 31.131001
ts-Vha:  0.15228E+02 eV
   scf:   39   -35242.638514   -35243.444079   -35243.495987  0.002191 -5.017740 31.959901
ts-Vha:  0.19878E+02 eV
   scf:   40   -35220.490944   -35232.711373   -35232.760639  0.017116 -4.993053 41.871021
ts-Vha:  0.20234E+02 eV
   scf:   41   -35230.609645   -35231.666971   -35231.715955  0.002665 -4.988031 42.614873
ts-Vha:  0.32803E+01 eV
   scf:   42   -35263.157262   -35257.229246   -35257.281350  0.059651 -5.067425  6.183516
ts-Vha:  0.17325E+02 eV
   scf:   43   -35206.989444   -35238.856215   -35238.907470  0.050896 -5.006376 36.313371
ts-Vha:  0.26030E+02 eV
   scf:   44   -35182.790682   -35213.480497   -35213.529719  0.035352 -4.939546 55.623080
ts-Vha:  0.10764E+03 eV
   scf:   45   -33244.134143   -34460.024072   -34460.076711  0.271562 -4.315179236.179127
ts-Vha:  0.94858E+01 eV
   scf:   46   -35377.292016   -35252.430110   -35252.482664  0.329166 -5.033907 19.445026
ts-Vha:  0.39978E+01 eV
   scf:   47   -35259.366108   -35256.928313   -35256.981192  0.021291 -5.055072  7.576621
ts-Vha:  0.41763E+01 eV
   scf:   48   -35256.887105   -35256.914029   -35256.966574  0.004831 -5.043577  7.680902
ts-Vha:  0.34722E+01 eV
   scf:   49   -35257.446722   -35257.197254   -35257.249267  0.002647 -5.047477  6.158093
ts-Vha:  0.15841E+02 eV
   scf:   50   -35216.121797   -35241.981023   -35242.032990  0.047628 -5.003915 33.199555
ts-Vha:  0.12095E+02 eV
   scf:   51   -35254.924944   -35248.961232   -35249.013092  0.017167 -5.046996 24.885886
ts-Vha:  0.69778E+01 eV
   scf:   52   -35259.461989   -35255.123487   -35255.177499  0.019571 -5.057485 13.894884
ts-Vha:  0.31284E+01 eV
   scf:   53   -35258.512001   -35257.320160   -35257.372810  0.017039 -5.081709  5.595253
ts-Vha:  0.22616E+01 eV
   scf:   54   -35257.704099   -35257.538245   -35257.590149  0.003841 -5.085723  3.631159
ts-Vha:  0.54760E+01 eV
   scf:   55   -35253.961694   -35256.125762   -35256.180197  0.018380 -5.097388 11.109240
ts-Vha:  0.12785E+02 eV
   scf:   56   -35236.370970   -35248.014079   -35248.066350  0.027940 -5.053177 26.352637
ts-Vha:  0.82369E+01 eV
   scf:   57   -35258.654183   -35254.053989   -35254.107637  0.020746 -5.055145 16.272311
ts-Vha:  0.74689E+01 eV
   scf:   58   -35255.448687   -35254.772682   -35254.826732  0.004624 -5.050809 14.623185
ts-Vha:  0.21789E+01 eV
   scf:   59   -35258.405118   -35257.560937   -35257.612720  0.023365 -5.064554  2.932848
ts-Vha:  0.15660E+01 eV
   scf:   60   -35257.681633   -35257.635042   -35257.686030  0.002726 -5.067916  1.498538
ts-Vha:  0.13027E+01 eV
   scf:   61   -35257.668896   -35257.654542   -35257.705180  0.001401 -5.070164  0.886202
ts-Vha:  0.93592E+00 eV
   scf:   62   -35257.703215   -35257.686700   -35257.737018  0.004943 -5.059323  0.612468
ts-Vha:  0.12908E+01 eV
   scf:   63   -35257.685477   -35257.693456   -35257.743984  0.003748 -5.050444  0.788849
ts-Vha:  0.13059E+01 eV
   scf:   64   -35257.695793   -35257.694704   -35257.745261  0.000393 -5.053867  0.843379
ts-Vha:  0.11946E+01 eV
   scf:   65   -35257.693985   -35257.695365   -35257.745956  0.001951 -5.058412  0.556456
ts-Vha:  0.12167E+01 eV
   scf:   66   -35257.700455   -35257.698047   -35257.748640  0.000660 -5.060424  0.607465
ts-Vha:  0.10515E+01 eV
   scf:   67   -35257.705868   -35257.703191   -35257.753609  0.000870 -5.062876  0.284228
ts-Vha:  0.10457E+01 eV
   scf:   68   -35257.693616   -35257.698772   -35257.749254  0.001450 -5.060076  0.280353
ts-Vha:  0.10082E+01 eV
   scf:   69   -35257.701470   -35257.700745   -35257.751178  0.002204 -5.061472  0.368167
ts-Vha:  0.10941E+01 eV
   scf:   70   -35257.698089   -35257.699814   -35257.750221  0.000886 -5.058356  0.341893
ts-Vha:  0.11020E+01 eV
   scf:   71   -35257.698961   -35257.699499   -35257.749855  0.001061 -5.054388  0.350008
ts-Vha:  0.10212E+01 eV
   scf:   72   -35257.701056   -35257.701962   -35257.752036  0.002784 -5.060252  0.264837
ts-Vha:  0.10492E+01 eV
   scf:   73   -35257.707341   -35257.705014   -35257.755089  0.001351 -5.071687  0.200401
ts-Vha:  0.88303E+00 eV
   scf:   74   -35257.707810   -35257.708748   -35257.759023  0.002663 -5.093817  0.494406
ts-Vha:  0.10349E+01 eV
   scf:   75   -35257.711564   -35257.711202   -35257.761590  0.001307 -5.103957  0.125339
ts-Vha:  0.10552E+01 eV
   scf:   76   -35257.717144   -35257.714597   -35257.765073  0.001533 -5.106248  0.073680
ts-Vha:  0.10573E+01 eV
   scf:   77   -35257.716133   -35257.715398   -35257.765864  0.000509 -5.102439  0.091283
ts-Vha:  0.10518E+01 eV
   scf:   78   -35257.709059   -35257.712394   -35257.762868  0.000900 -5.107858  0.067076
ts-Vha:  0.10522E+01 eV
   scf:   79   -35257.716627   -35257.714577   -35257.765048  0.000565 -5.105191  0.060725
ts-Vha:  0.10457E+01 eV
   scf:   80   -35257.720246   -35257.717570   -35257.768133  0.001291 -5.103180  0.056750
ts-Vha:  0.10520E+01 eV
   scf:   81   -35257.722783   -35257.720327   -35257.771027  0.001530 -5.101949  0.049556
ts-Vha:  0.10449E+01 eV
   scf:   82   -35257.721409   -35257.720912   -35257.771674  0.000930 -5.101978  0.031917
ts-Vha:  0.10571E+01 eV
   scf:   83   -35257.722885   -35257.721968   -35257.772775  0.000598 -5.101051  0.048349
ts-Vha:  0.10458E+01 eV
   scf:   84   -35257.722871   -35257.722450   -35257.773291  0.000648 -5.101371  0.021609
ts-Vha:  0.10497E+01 eV
   scf:   85   -35257.723021   -35257.722771   -35257.773599  0.000418 -5.098419  0.026886
ts-Vha:  0.10479E+01 eV
   scf:   86   -35257.722908   -35257.722842   -35257.773679  0.000158 -5.098628  0.020441
ts-Vha:  0.10496E+01 eV
   scf:   87   -35257.723200   -35257.723047   -35257.773929  0.000405 -5.102232  0.011522
ts-Vha:  0.10502E+01 eV
   scf:   88   -35257.723062   -35257.723055   -35257.773945  0.000082 -5.102577  0.010751
ts-Vha:  0.10509E+01 eV
   scf:   89   -35257.723070   -35257.723064   -35257.773966  0.000136 -5.103082  0.010860
ts-Vha:  0.10510E+01 eV
   scf:   90   -35257.723104   -35257.723090   -35257.774005  0.000269 -5.102646  0.010356
ts-Vha:  0.10508E+01 eV
   scf:   91   -35257.723099   -35257.723095   -35257.774013  0.000055 -5.102628  0.009392
ts-Vha:  0.10508E+01 eV
   scf:   92   -35257.723071   -35257.723092   -35257.774030  0.000248 -5.102574  0.007002
ts-Vha:  0.10508E+01 eV
   scf:   93   -35257.723085   -35257.723089   -35257.774031  0.000058 -5.102566  0.007311
ts-Vha:  0.10508E+01 eV
   scf:   94   -35257.723097   -35257.723093   -35257.774034  0.000034 -5.102427  0.007217
ts-Vha:  0.10509E+01 eV
   scf:   95   -35257.723083   -35257.723089   -35257.774031  0.000064 -5.102404  0.005881
ts-Vha:  0.10514E+01 eV
   scf:   96   -35257.723139   -35257.723119   -35257.774056  0.000195 -5.103124  0.002900
ts-Vha:  0.10512E+01 eV
   scf:   97   -35257.723127   -35257.723123   -35257.774057  0.000060 -5.103143  0.001962
ts-Vha:  0.10514E+01 eV
   scf:   98   -35257.723132   -35257.723128   -35257.774060  0.000037 -5.103193  0.002048
ts-Vha:  0.10514E+01 eV
   scf:   99   -35257.723127   -35257.723128   -35257.774061  0.000005 -5.103207  0.001966
ts-Vha:  0.10516E+01 eV
   scf:  100   -35257.723129   -35257.723129   -35257.774064  0.000081 -5.103646  0.001113
ts-Vha:  0.10516E+01 eV
   scf:  101   -35257.723129   -35257.723129   -35257.774064  0.000006 -5.103640  0.000883

SCF Convergence by DM+H criterion
max |DM_out - DM_in|         :     0.0000064456
max |H_out - H_in|      (eV) :     0.0008834064
SCF cycle converged after 101 iterations

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

ts-Vha:  0.10516E+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]  :    555.06937
Left                          [E1] :    125.54433
Left                 / device [C1] :      4.92027
Right                         [E2] :    125.54374
Right                / device [C2] :      4.92229
Other                         [O]  :      0.00000
Excess charge                [dQ]  :  1.81899E-12

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:   552.013   125.544     4.178   125.544     4.220 -.450E+01
ts-Vha:  0.16895E+02 eV

siesta: Program's energy decomposition (eV):
siesta: Ebs     =    -24613.146958
siesta: Eions   =     49736.534879
siesta: Ena     =     10366.459811
siesta: Ekin    =     17353.250622
siesta: Enl     =     -1386.366606
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       443.827759
siesta: DUscf   =       100.072485
siesta: DUext   =         0.000000
siesta: Exc     =    -12321.514120
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -34988.061760
siesta: Etot    =    -35180.804930
siesta: FreeEng =    -35180.804930
ts: E-dN      =         0.000000
ts: Band Stru =    -17203.600584
ts: Kinetic   =     14940.389445
ts: Ion-elec  =  -1232414.956549
ts: Eharris   =    -38422.670220
ts: Etot      =    -38615.413390
ts: FreeEng   =    -38615.413390

        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
ts-scf:    1   -38422.670220   -38615.413390   -38615.413390  0.195717 -5.103640 35.889308
timer: Routine,Calls,Time,% = TS             1      48.486   0.59
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   553.099   125.544     4.520   125.544     4.529 -.276E+01
ts-Vha:  0.11262E+02 eV
ts-scf:    2   -38709.462832   -38656.006339   -38656.006339  0.070481 -5.103640 21.176129
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.821   125.544     4.858   125.544     4.859 -.374E+00
ts-Vha:  0.34664E+01 eV
ts-scf:    3   -38717.502230   -38688.939068   -38688.939068  0.111908 -5.103640  4.310408
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.237   125.544     4.912   125.544     4.916 0.154E+00
ts-Vha:  0.16053E+01 eV
ts-scf:    4   -38696.819337   -38692.733494   -38692.733494  0.027254 -5.103640  2.775825
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.951   125.544     4.876   125.544     4.888 -.197E+00
ts-Vha:  0.18899E+01 eV
ts-scf:    5   -38686.706474   -38690.459948   -38690.459948  0.022419 -5.103640  1.086471
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.969   125.544     4.877   125.544     4.891 -.174E+00
ts-Vha:  0.18134E+01 eV
ts-scf:    6   -38690.883709   -38690.651406   -38690.651406  0.001503 -5.103640  0.988079
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.975   125.544     4.882   125.544     4.888 -.167E+00
ts-Vha:  0.17764E+01 eV
ts-scf:    7   -38690.803448   -38690.725108   -38690.725108  0.002040 -5.103640  0.442692
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.952   125.544     4.882   125.544     4.888 -.190E+00
ts-Vha:  0.18303E+01 eV
ts-scf:    8   -38690.335508   -38690.553007   -38690.553007  0.001909 -5.103640  0.623230
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.932   125.544     4.881   125.544     4.884 -.215E+00
ts-Vha:  0.19220E+01 eV
ts-scf:    9   -38690.091350   -38690.346944   -38690.346944  0.001771 -5.103640  0.728179
mix: Pulay -- inversion failed, > SVD [rank/size] 5 / 8
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.934   125.544     4.880   125.544     4.885 -.214E+00
ts-Vha:  0.19330E+01 eV
ts-scf:   10   -38690.368714   -38690.357057   -38690.357057  0.000570 -5.103640  0.786675
mix: Pulay -- inversion failed, > SVD [rank/size] 5 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.936   125.544     4.880   125.544     4.885 -.210E+00
ts-Vha:  0.19213E+01 eV
ts-scf:   11   -38690.424699   -38690.387537   -38690.387537  0.000184 -5.103640  0.755027
mix: Pulay -- inversion failed, > SVD [rank/size] 5 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.934   125.544     4.880   125.544     4.885 -.213E+00
ts-Vha:  0.19292E+01 eV
ts-scf:   12   -38690.338456   -38690.365741   -38690.365741  0.000396 -5.103640  0.711469
mix: Pulay -- inversion failed, > SVD [rank/size] 5 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.002   125.544     4.891   125.544     4.895 -.125E+00
ts-Vha:  0.16341E+01 eV
ts-scf:   13   -38691.996338   -38691.116948   -38691.116948  0.004458 -5.103640  0.012158
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.998   125.544     4.891   125.544     4.895 -.128E+00
ts-Vha:  0.16500E+01 eV
ts-scf:   14   -38691.068131   -38691.095717   -38691.095717  0.000409 -5.103640  0.035710
mix: Pulay -- inversion failed, > SVD [rank/size] 6 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.000   125.544     4.891   125.544     4.895 -.125E+00
ts-Vha:  0.16366E+01 eV
ts-scf:   15   -38691.146961   -38691.118979   -38691.118979  0.000210 -5.103640  0.001922
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.998   125.544     4.891   125.544     4.895 -.128E+00
ts-Vha:  0.16452E+01 eV
ts-scf:   16   -38691.077399   -38691.100335   -38691.100335  0.000201 -5.103640  0.027823
mix: Pulay -- inversion failed, > SVD [rank/size] 7 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.999   125.544     4.892   125.544     4.895 -.126E+00
ts-Vha:  0.16368E+01 eV
ts-scf:   17   -38691.146584   -38691.121416   -38691.121416  0.000151 -5.103640  0.000878
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.999   125.544     4.891   125.544     4.895 -.126E+00
ts-Vha:  0.16397E+01 eV
ts-scf:   18   -38691.106436   -38691.114646   -38691.114646  0.000069 -5.103640  0.011794
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.999   125.544     4.891   125.544     4.895 -.126E+00
ts-Vha:  0.16399E+01 eV
ts-scf:   19   -38691.113853   -38691.114289   -38691.114289  0.000026 -5.103640  0.008533
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.999   125.544     4.892   125.544     4.895 -.126E+00
ts-Vha:  0.16367E+01 eV
ts-scf:   20   -38691.131437   -38691.122097   -38691.122097  0.000053 -5.103640  0.000625

SCF Convergence by DM+H+dQ criterion
max |DM_out - DM_in|         :     0.0000534120
max |H_out - H_in|      (eV) :     0.0006250058
     Q(TS) - Q(dev)          :    -0.1255621469
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:  0.16367E+01 eV

siesta: E_KS(eV) =           -35256.5136

siesta: E_KS - E_eggbox =    -35256.5136

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot  -25.797505   25.826038  -24.775999
----------------------------------------
   Max    8.502496
   Res    2.055248    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    8.502496    constrained

Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar):      362.85      365.74      369.31        5.94        4.58      -10.77
(Free)E + p*V (eV/cell)   -36354.3240
Target enthalpy (eV/cell)   -35256.5136

transiesta: Charge distribution, target =    816.00000
Total charge                  [Q]  :    815.87444
Device                        [D]  :    554.99937
Left                          [E1] :    125.54433
Left                 / device [C1] :      4.89157
Right                         [E2] :    125.54374
Right                / device [C2] :      4.89543
Other                         [O]  :      0.00000
Excess charge                [dQ]  : -1.25562E-01


siesta: Program's energy decomposition (eV):
siesta: Ebs     =    -10105.252907
siesta: Eions   =     49736.534879
siesta: Ena     =     10366.459811
siesta: Ekin    =     17400.674021
siesta: Enl     =     -1371.073270
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       394.022641
siesta: DUscf   =        57.125877
siesta: DUext   =         0.000000
siesta: Exc     =    -12367.187836
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -35256.522976
siesta: Etot    =    -35256.513636
siesta: FreeEng =    -35256.513636
ts: E-dN      =         0.000000
ts: Band Stru =     -7388.906195
ts: Kinetic   =     14987.812844
ts: Ion-elec  =  -1247164.999437
ts: Eharris   =    -38691.131437
ts: Etot      =    -38691.122097
ts: FreeEng   =    -38691.122097

siesta: Final energy (eV):
siesta:  Band Struct. =  -10105.252907
siesta:       Kinetic =   17400.674021
siesta:       Hartree =  614876.735927
siesta:       Edftu   =       0.000000
siesta:       Eso     =       0.000000
siesta:    Ext. field =       0.000000
siesta:   Exch.-corr. =  -12367.187836
siesta:  Ion-electron =-1246143.252153
siesta:       Ion-ion =  590976.516406
siesta:       Ekinion =       0.000000
siesta:         Total =  -35256.513636
ts:         E-dN  =       0.000000
ts:     Band Stru =   -7388.906195
ts:       Kinetic =   14987.812844
ts:      Ion-elec =-1247164.999437
ts:         Total =  -38691.122097
siesta:         Fermi =      -5.103640

siesta: Atomic forces (eV/Ang):
siesta:      1    0.010289    0.042069    4.878466
siesta:      2    0.010305    0.042068    4.878468
siesta:      3    0.010253    0.042058    4.878466
siesta:      4    0.010238    0.042058    4.878467
siesta:      5    0.004296   -0.007179   -0.625702
siesta:      6    0.004297   -0.007184   -0.625704
siesta:      7    0.004307   -0.007182   -0.625592
siesta:      8    0.004307   -0.007176   -0.625586
siesta:      9    0.015882   -0.010363    0.116017
siesta:     10    0.015881   -0.010376    0.116013
siesta:     11    0.015919   -0.010823    0.116048
siesta:     12    0.015919   -0.010822    0.116053
siesta:     13    0.002590   -0.004761   -0.072140
siesta:     14    0.002605   -0.004775   -0.072140
siesta:     15    0.002996   -0.004743   -0.072192
siesta:     16    0.002981   -0.004740   -0.072190
siesta:     17    0.013411   -0.011032    0.020842
siesta:     18    0.013432   -0.011025    0.020827
siesta:     19    0.011999   -0.010695    0.020891
siesta:     20    0.011978   -0.010701    0.020883
siesta:     21    0.010004   -0.008932    0.011804
siesta:     22    0.009981   -0.008940    0.011788
siesta:     23    0.010334   -0.007896    0.013841
siesta:     24    0.010356   -0.007891    0.013824
siesta:     25    0.004397    0.004470    0.034046
siesta:     26    0.004968    0.004341    0.035397
siesta:     27    0.004062   -0.008555    0.037808
siesta:     28    0.003482   -0.008661    0.037200
siesta:     29    0.056018    0.002555    0.051232
siesta:     30    0.055808    0.000113    0.049773
siesta:     31    0.067985    0.000884    0.048922
siesta:     32    0.068187   -0.001589    0.047396
siesta:     33   -0.005336    0.051715    0.190942
siesta:     34   -0.006105    0.048635    0.188255
siesta:     35   -0.023562    0.055071    0.179591
siesta:     36   -0.022807    0.051989    0.178306
siesta:     37    0.039783   -0.064483    0.041446
siesta:     38    0.039828   -0.064185    0.041512
siesta:     39    0.031737   -0.032398   -0.047209
siesta:     40    0.031693   -0.032066   -0.047119
siesta:     41   -0.048483    0.006338    0.046662
siesta:     42   -0.048494    0.006110    0.046876
siesta:     43    0.001671    0.068731   -0.011607
siesta:     44    0.001712    0.068534   -0.011406
siesta:     45    0.015382   -0.030922    0.044235
siesta:     46    0.015349   -0.030766    0.044245
siesta:     47    0.056529   -0.056253   -0.045062
siesta:     48    0.056530   -0.056093   -0.045084
siesta:     49    0.195015    0.088442    0.013129
siesta:     50    0.195020    0.088504    0.013083
siesta:     51   -0.247735    0.030911   -0.016242
siesta:     52   -0.247694    0.030969   -0.016291
siesta:     53    0.053335   -0.133374    0.463287
siesta:     54    0.053310   -0.133415    0.463288
siesta:     55   -0.002054    0.034876   -0.351610
siesta:     56   -0.002078    0.034863   -0.351610
siesta:     57   -0.167382   -0.079663   -0.047520
siesta:     58   -0.167375   -0.079655   -0.047539
siesta:     59    0.131907    0.192680   -0.247821
siesta:     60    0.131912    0.192720   -0.247830
siesta:     61   -0.041067    0.012334   -1.815590
siesta:     62   -0.041086    0.012321   -1.815590
siesta:     63    0.096177   -0.100014   -2.053128
siesta:     64    0.096185   -0.100014   -2.053121
siesta:     65   -1.695218   -0.181804    6.832497
siesta:     66   -1.695224   -0.181786    6.832517
siesta:     67    1.996829    0.545616    6.659715
siesta:     68    1.996807    0.545643    6.659727
siesta:     69   -4.145425   -3.369772   -6.519441
siesta:     70   -4.145257   -3.369788   -6.519437
siesta:     71    5.167449   -2.569891   -4.200467
siesta:     72    5.167279   -2.569905   -4.200486
siesta:     73    1.590997    2.221435    1.286078
siesta:     74    1.590879    2.221507    1.286056
siesta:     75   -0.435969    0.267808   -0.123433
siesta:     76   -0.435961    0.267883   -0.123429
siesta:     77   -5.984806    0.620899    5.399174
siesta:     78   -5.984800    0.621128    5.399140
siesta:     79   -0.534277    3.857014   -2.884007
siesta:     80   -0.534353    3.856950   -2.884021
siesta:     81   -1.847319    4.979025    8.461221
siesta:     82   -1.847517    4.979007    8.461219
siesta:     83    0.240823    0.046916   -0.054894
siesta:     84    0.240840    0.046914   -0.054892
siesta:     85    0.100415   -0.202275    0.024257
siesta:     86    0.100435   -0.202263    0.024253
siesta:     87   -1.166034    4.689095   -1.175350
siesta:     88   -1.166279    4.688979   -1.175343
siesta:     89    0.874089   -1.027642   -6.007090
siesta:     90    0.874095   -1.027452   -6.007084
siesta:     91   -2.200935    0.889680   -2.630422
siesta:     92   -2.200937    0.889868   -2.630414
siesta:     93   -0.458653    0.510042   -0.034377
siesta:     94   -0.458671    0.509981   -0.034377
siesta:     95   -5.978318   -0.675259   -1.131985
siesta:     96   -5.978344   -0.675255   -1.131993
siesta:     97    2.345559    0.670154   -4.358997
siesta:     98    2.345738    0.670131   -4.359005
siesta:     99   -5.569968   -1.389901    8.422272
siesta:    100   -5.569959   -1.389649    8.422275
siesta:    101    0.147252   -0.074167   -0.056751
siesta:    102    0.147300   -0.074091   -0.056750
siesta:    103   -0.006947   -0.281168   -0.041527
siesta:    104   -0.007008   -0.281171   -0.041513
siesta:    105   -1.052668    4.832257   -6.349844
siesta:    106   -1.052665    4.832113   -6.349838
siesta:    107   -2.006773    0.838950   -2.652870
siesta:    108   -2.006785    0.839018   -2.652871
siesta:    109    0.246586    3.636401   -8.502483
siesta:    110    0.246747    3.636407   -8.502496
siesta:    111   -0.373137    0.576633    0.132175
siesta:    112   -0.373150    0.576559    0.132147
siesta:    113   -2.197983   -2.576628    1.535691
siesta:    114   -2.197984   -2.576629    1.535684
siesta:    115    5.475370   -4.348835    7.552675
siesta:    116    5.475371   -4.348629    7.552706
siesta:    117    4.289844    1.734859    1.549535
siesta:    118    4.289841    1.734883    1.549531
siesta:    119   -0.296680   -2.454413   -6.569351
siesta:    120   -0.296676   -2.454421   -6.569350
siesta:    121    0.051478    1.701591   -6.807529
siesta:    122    0.051459    1.701620   -6.807522
siesta:    123    0.179621   -0.090243    1.989421
siesta:    124    0.179630   -0.090228    1.989417
siesta:    125   -0.131017   -0.001280    1.905063
siesta:    126   -0.131009   -0.001278    1.905064
siesta:    127   -0.139174   -0.033426    0.202027
siesta:    128   -0.139169   -0.033441    0.202020
siesta:    129    0.134208    0.086945    0.091836
siesta:    130    0.134185    0.086966    0.091844
siesta:    131    0.006953   -0.014807    0.327281
siesta:    132    0.007013   -0.014799    0.327280
siesta:    133    0.092634   -0.074665   -0.418868
siesta:    134    0.092592   -0.074669   -0.418863
siesta:    135    0.006111    0.230948    0.016184
siesta:    136    0.006058    0.230924    0.016230
siesta:    137   -0.026019   -0.191416   -0.069095
siesta:    138   -0.025934   -0.191422   -0.069138
siesta:    139    0.071811   -0.048368    0.011957
siesta:    140    0.071948   -0.048380    0.011932
siesta:    141    0.021620   -0.026863   -0.002015
siesta:    142    0.021451   -0.026841   -0.002020
siesta:    143   -0.047658    0.003797   -0.001622
siesta:    144   -0.047842    0.003816   -0.001427
siesta:    145    0.017559    0.030758   -0.043064
siesta:    146    0.017773    0.030752   -0.043278
siesta:    147    0.018537   -0.029160   -0.008947
siesta:    148    0.018195   -0.029092   -0.009043
siesta:    149    0.039927   -0.047963   -0.090864
siesta:    150    0.040232   -0.047880   -0.090799
siesta:    151   -0.053649   -0.045403   -0.316532
siesta:    152   -0.050549   -0.046162   -0.315268
siesta:    153   -0.046034   -0.068228   -0.325246
siesta:    154   -0.049134   -0.069002   -0.327956
siesta:    155    0.008421   -0.006701    0.062727
siesta:    156    0.005963   -0.007214    0.061348
siesta:    157    0.009484   -0.014465    0.062762
siesta:    158    0.011942   -0.014970    0.064364
siesta:    159    0.007326   -0.019009   -0.000263
siesta:    160    0.007232   -0.019577   -0.000890
siesta:    161   -0.004668   -0.018920    0.001869
siesta:    162   -0.004574   -0.019505    0.000492
siesta:    163    0.005410   -0.008246   -0.021544
siesta:    164    0.005408   -0.008260   -0.021565
siesta:    165    0.004753   -0.008844   -0.023427
siesta:    166    0.004755   -0.008844   -0.023397
siesta:    167    0.005741   -0.021630   -0.019646
siesta:    168    0.005740   -0.021625   -0.019651
siesta:    169    0.005938   -0.022953   -0.019547
siesta:    170    0.005939   -0.022933   -0.019560
siesta:    171    0.008295   -0.013092    0.068246
siesta:    172    0.008314   -0.013092    0.068251
siesta:    173    0.008249   -0.013352    0.068281
siesta:    174    0.008230   -0.013336    0.068284
siesta:    175    0.004461   -0.023776   -0.119120
siesta:    176    0.004473   -0.023753   -0.119116
siesta:    177    0.004063   -0.023749   -0.119099
siesta:    178    0.004051   -0.023739   -0.119097
siesta:    179    0.006828   -0.013973    0.610802
siesta:    180    0.006828   -0.013968    0.610796
siesta:    181    0.006826   -0.013998    0.610689
siesta:    182    0.006826   -0.013983    0.610692
siesta:    183   -0.015676   -0.024357   -4.872197
siesta:    184   -0.015676   -0.024355   -4.872197
siesta:    185   -0.015683   -0.024416   -4.872200
siesta:    186   -0.015683   -0.024403   -4.872207
siesta: ----------------------------------------
siesta:    Tot  -25.797505   25.826038  -24.775999

siesta: Stress tensor (static) (eV/Ang**3):
siesta:     0.226471   -0.006750    0.002852
siesta:    -0.006722    0.228276    0.003670
siesta:     0.002858    0.003709    0.230501

siesta: Cell volume =       4806.186009 Ang**3

siesta: Pressure (static):
siesta:                Solid            Molecule  Units
siesta:          -0.00248774         -0.00155088  Ry/Bohr**3
siesta:          -0.22841612         -0.14239652  eV/Ang**3
siesta:        -365.96692454       -228.14684255  kBar
(Free)E+ p_basis*V_orbitals  =      -35210.551567
(Free)Eharris+ p_basis*V_orbitals  =      -35210.560907

siesta: Electric dipole (a.u.)  =    0.000000    0.000000   -0.054505
siesta: Electric dipole (Debye) =    0.000000    0.000000   -0.138539

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  15:49:44
Job completed
