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 6 nodes in parallel
>> Start of run:  13-OCT-2026  10:48:08

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

reinit: Reading from standard input
reinit: Dumped input in INPUT_TMP.48086
************************** 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):   144   120

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:           24 . Kpoints trimmed:           22

siesta: k-grid: Number of k-points =    22
siesta: k-grid: Cutoff (effective) =    23.521 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid:    6   0   0      0.000
siesta: k-grid:    0   6   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     3
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:           24 . Kpoints trimmed:           22

transiesta: k-grid: Number of Green function k-points =    22
transiesta: k-grid: Supercell and displacements
transiesta: k-grid:    6   0   0      0.000
transiesta: k-grid:    0   6   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 3 more energy points in the equilibrium contours, for FREE!
This is 3 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: 1122
 Saving surface Green functions in: siesta.TSGFLeft
 Estimated file size:    291.500 MB
 Lopez Sancho, Lopez Sancho & Rubio recursive surface self-energy calculation...
 Lopez Sancho, Lopez Sancho & Rubio: Mean/std iterations:     3.5963 /     0.5790
 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: 1122
 Saving surface Green functions in: siesta.TSGFRight
 Estimated file size:    291.500 MB
 Lopez Sancho, Lopez Sancho & Rubio recursive surface self-energy calculation...
 Lopez Sancho, Lopez Sancho & Rubio: Mean/std iterations:     3.5963 /     0.5790
 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=144 sparsity=.0925 nnzs=51190, refcount: 7>
  <dData1D:(new from dSpData1D) n=51190, 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=144 sparsity=.0925 nnzs=51190, refcount: 8>
  <dData2D:DM n=51190 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:     350     104
New grid distribution:   1
           1       1:   24    1:   12    1:   80
           2       1:   24    1:   12   81:  160
           3       1:   24    1:   12  161:  240
           4       1:   24   13:   24    1:   80
           5       1:   24   13:   24   81:  160
           6       1:   24   13:   24  161:  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   124 =      472192
New grid distribution:   2
           1       1:   24    1:   24  158:  183
           2       1:   24    1:   24  121:  157
           3       1:   24    1:   24  184:  240
           4       1:   24    1:   24   58:   83
           5       1:   24    1:   24    1:   57
           6       1:   24    1:   24   84:  120
New grid distribution:   3
           1       1:   24    1:   24    1:   55
           2       1:   24    1:   24  121:  153
           3       1:   24    1:   24   89:  120
           4       1:   24    1:   24   56:   88
           5       1:   24    1:   24  154:  186
           6       1:   24    1:   24  187:  240
Setting up quadratic distribution...
ExtMesh (bp) on 0 =    68 x    68 x    70 =      323680
PhiOnMesh: Number of (b)points on node 0 =                14976
PhiOnMesh: nlist on node 0 =               420176
ts-Vha: -0.27977E-04 eV

stepf: Fermi-Dirac step function
ts-Vha:  0.16546E+02 eV

siesta: Program's energy decomposition (eV):
siesta: Ebs     =    -25764.545126
siesta: Eions   =     49736.534879
siesta: Ena     =     10366.459811
siesta: Ekin    =     18230.771148
siesta: Enl     =     -1795.824248
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       111.704544
siesta: DUscf   =       165.646890
siesta: DUext   =         0.000000
siesta: Exc     =    -12534.665144
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -34993.476610
siesta: Etot    =    -35192.441879
siesta: FreeEng =    -35192.485242

        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
   scf:    1   -34993.476610   -35192.441879   -35192.485242  1.632881 -3.946912 29.939969
timer: Routine,Calls,Time,% = IterSCF        1      18.254  61.16
ts-Vha:  0.93745E+01 eV
   scf:    2   -35214.070734   -35204.858239   -35204.896599  0.033232 -4.052402 16.200002
ts-Vha:  0.34144E+01 eV
   scf:    3   -35218.337604   -35212.719042   -35212.757061  0.030086 -4.166817  6.572889
ts-Vha:  0.10729E+01 eV
   scf:    4   -35231.414421   -35222.660113   -35222.701264  0.037735 -4.336668  7.106946
ts-Vha: -0.25590E+01 eV
   scf:    5   -35248.637872   -35237.510197   -35237.559036  0.066441 -4.659077  9.232546
ts-Vha: -0.98006E+00 eV
   scf:    6   -35237.379426   -35237.560868   -35237.605774  0.011629 -4.602939  6.800774
ts-Vha:  0.28538E+02 eV
   scf:    7   -35102.104270   -35201.342385   -35201.390823  0.166585 -4.673457 61.514808
ts-Vha:  0.35093E+02 eV
   scf:    8   -35139.516582   -35172.066830   -35172.115888  0.028231 -4.663867 76.311040
ts-Vha: -0.35370E+01 eV
   scf:    9   -35229.482007   -35252.255508   -35252.298839  0.127458 -4.875464 10.644555
ts-Vha: -0.68931E+03 eV
   scf:   10    71072.972550      422.848657      422.722390  1.482766 -8.841554**********
ts-Vha: -0.71422E+03 eV
   scf:   11     6034.309924     3202.250388     3202.114750  0.082626 -8.987372**********
ts-Vha: -0.11548E+02 eV
   scf:   12   -37381.508134   -35212.812837   -35212.860199  1.476877 -4.564413 41.695197
ts-Vha: -0.27434E+03 eV
   scf:   13   -20025.148434   -29923.339714   -29923.451341  0.743101 -6.183495595.637104
ts-Vha: -0.39107E+01 eV
   scf:   14   -35569.255078   -35250.826105   -35250.864093  0.771230 -4.925036 16.023595
ts-Vha: -0.25215E+03 eV
   scf:   15   -22224.388365   -30813.116203   -30813.232292  0.765861 -6.157521539.379524
ts-Vha: -0.19314E+03 eV
   scf:   16   -34212.731398   -32631.788291   -32631.919287  0.190028 -5.533895416.458978
ts-Vha: -0.82786E+01 eV
   scf:   17   -35511.636118   -35250.057104   -35250.105014  0.582620 -5.095202 20.640835
ts-Vha: -0.21900E+03 eV
   scf:   18   -25642.777238   -31947.221657   -31947.340058  0.696991 -5.732424471.857535
ts-Vha: -0.17104E+03 eV
   scf:   19   -34341.051290   -33221.016636   -33221.123666  0.142643 -5.558906368.010031
ts-Vha: -0.60253E+01 eV
   scf:   20   -35455.448735   -35252.159668   -35252.202573  0.562033 -4.958036 17.149683
ts-Vha: -0.30157E+01 eV
   scf:   21   -35257.029432   -35254.909203   -35254.949061  0.013716 -4.934723 10.680517
ts-Vha: -0.23105E+01 eV
   scf:   22   -35256.134336   -35255.735960   -35255.777199  0.013661 -4.948120  8.193433
ts-Vha: -0.21309E+01 eV
   scf:   23   -35255.990165   -35255.870409   -35255.911412  0.004826 -4.958297  7.978801
ts-Vha: -0.50865E+01 eV
   scf:   24   -35251.036410   -35253.751393   -35253.794318  0.010976 -4.996017 14.085138
ts-Vha: -0.16532E+01 eV
   scf:   25   -35257.663165   -35256.103772   -35256.144414  0.012649 -4.952001  6.932787
ts-Vha:  0.15235E+01 eV
   scf:   26   -35256.825583   -35256.956795   -35256.998389  0.020368 -4.907097  3.608271
ts-Vha: -0.10494E+03 eV
   scf:   27   -32966.797982   -34489.809969   -34489.957679  0.331898 -5.334802220.791833
ts-Vha: -0.24285E+03 eV
   scf:   28   -26671.330692   -31220.295489   -31220.400569  0.444313 -6.194472512.536357
ts-Vha: -0.26613E+03 eV
   scf:   29   -29509.911324   -30385.851456   -30385.973994  0.092426 -6.618482566.785973
ts-Vha:  0.14065E+03 eV
   scf:   30   -26171.760391   -33878.334755   -33878.422879  0.920107 -3.667938313.025883
ts-Vha: -0.55333E+01 eV
   scf:   31   -35152.458396   -35253.477144   -35253.521846  0.523861 -5.066963 14.198986
ts-Vha: -0.30814E+02 eV
   scf:   32   -35072.317616   -35184.505408   -35184.572774  0.095070 -5.224684 69.175801
ts-Vha: -0.11637E+03 eV
   scf:   33   -32923.018766   -34302.701106   -34302.828276  0.335606 -5.448458253.708319
ts-Vha: -0.89154E+01 eV
   scf:   34   -35416.291911   -35248.746094   -35248.793430  0.416676 -5.077366 22.389588
ts-Vha:  0.11406E+03 eV
   scf:   35   -32370.561663   -34339.519168   -34339.624751  0.401838 -4.107604258.940298
ts-Vha:  0.12895E+02 eV
   scf:   36   -35431.679000   -35245.517790   -35245.566283  0.332300 -4.913571 31.158058
ts-Vha:  0.23560E+02 eV
   scf:   37   -35177.749535   -35216.122816   -35216.178327  0.088684 -4.900591 58.920663
ts-Vha: -0.44485E+01 eV
   scf:   38   -35236.718828   -35254.039626   -35254.083574  0.144188 -5.068594 12.413016
ts-Vha: -0.37671E+01 eV
   scf:   39   -35254.673790   -35254.373310   -35254.416531  0.004519 -5.061340 11.251321
ts-Vha: -0.29894E+01 eV
   scf:   40   -35256.516307   -35255.668626   -35255.712601  0.018221 -5.009889  8.585038
ts-Vha: -0.68381E+01 eV
   scf:   41   -35248.571244   -35252.723949   -35252.769837  0.019313 -5.019017 17.231620
ts-Vha: -0.32316E+03 eV
   scf:   42   -13695.367407   -27931.267653   -27931.364504  0.961789 -7.285638687.179080
ts-Vha: -0.14157E+03 eV
   scf:   43   -37470.863226   -33875.350418   -33875.468772  0.523785 -5.464733297.970761
ts-Vha: -0.21929E+03 eV
   scf:   44   -29718.388585   -31994.924226   -31995.035130  0.240085 -5.823205459.070385
ts-Vha: -0.14362E+03 eV
   scf:   45   -35303.211811   -33837.423103   -33837.541492  0.233430 -5.498326301.976426
ts-Vha: -0.70868E+01 eV
   scf:   46   -35425.800126   -35252.189438   -35252.234565  0.477645 -4.960679 18.326863
ts-Vha: -0.21323E+03 eV
   scf:   47   -26316.018949   -32184.732355   -32184.854445  0.632104 -5.786076444.227046
ts-Vha: -0.18916E+03 eV
   scf:   48   -33442.238855   -32832.640036   -32832.763898  0.082580 -5.681206393.648960
ts-Vha: -0.47128E+01 eV
   scf:   49   -35426.275948   -35254.678019   -35254.722306  0.563943 -4.983165 11.761800
ts-Vha: -0.36604E+01 eV
   scf:   50   -35256.077652   -35255.450941   -35255.495188  0.009201 -4.971680  9.195760
ts-Vha: -0.41177E+01 eV
   scf:   51   -35254.583184   -35255.036096   -35255.080412  0.007765 -4.991245 10.396366
ts-Vha: -0.31398E+01 eV
   scf:   52   -35255.939795   -35255.569675   -35255.613126  0.013967 -4.960974  9.203846
ts-Vha: -0.50004E+01 eV
   scf:   53   -35252.898333   -35254.364778   -35254.409222  0.009038 -4.974231 12.685675
ts-Vha: -0.67495E+01 eV
   scf:   54   -35250.725960   -35252.705433   -35252.750508  0.012327 -4.986044 16.659934
ts-Vha: -0.23160E+03 eV
   scf:   55   -24618.674546   -31614.840706   -31614.945159  0.706958 -5.989184484.070646
ts-Vha: -0.29999E+02 eV
   scf:   56   -36057.331568   -35190.364925   -35190.432503  0.626718 -5.067379 65.026395
ts-Vha: -0.20112E+01 eV
   scf:   57   -35270.461690   -35256.438484   -35256.481390  0.086982 -4.897006  6.303476
ts-Vha:  0.32243E+00 eV
   scf:   58   -35257.386887   -35257.121354   -35257.162804  0.021293 -4.843558  2.263724
ts-Vha: -0.37406E+00 eV
   scf:   59   -35256.947885   -35257.050942   -35257.092848  0.002782 -4.846149  3.527435
ts-Vha: -0.36431E+01 eV
   scf:   60   -35253.512688   -35255.640543   -35255.684364  0.012134 -4.896301 10.027734
ts-Vha:  0.37857E+00 eV
   scf:   61   -35257.929727   -35257.363670   -35257.405181  0.018708 -4.830682  1.468884
ts-Vha: -0.33513E+01 eV
   scf:   62   -35253.823211   -35256.051560   -35256.095565  0.013420 -4.880352  9.619985
ts-Vha: -0.70778E+02 eV
   scf:   63   -34233.887691   -34898.737781   -34898.860456  0.271000 -5.167040156.556780
ts-Vha: -0.10796E+03 eV
   scf:   64   -33896.888806   -34443.808975   -34443.954465  0.113062 -5.276096232.419201
ts-Vha: -0.45841E+02 eV
   scf:   65   -35505.784974   -35104.627030   -35104.708420  0.227472 -5.097577100.099376
ts-Vha: -0.17316E+03 eV
   scf:   66   -30240.703521   -33210.333992   -33210.441275  0.392857 -5.517226363.217155
ts-Vha: -0.76901E+01 eV
   scf:   67   -35474.611008   -35251.905227   -35251.951970  0.542770 -4.934027 19.431338
ts-Vha: -0.27378E+03 eV
   scf:   68   -20106.768884   -30079.723782   -30079.847586  0.875614 -6.635630582.855538
ts-Vha: -0.23448E+03 eV
   scf:   69   -32813.976516   -31505.208440   -31505.314699  0.127111 -6.032783496.069440
ts-Vha: -0.24381E+03 eV
   scf:   70   -30858.793470   -31185.435904   -31185.540667  0.042445 -6.204533518.359047
ts-Vha: -0.62450E+01 eV
   scf:   71   -35534.739813   -35253.552155   -35253.597646  0.792219 -4.923740 16.300611
ts-Vha: -0.27309E+01 eV
   scf:   72   -35258.431272   -35256.393293   -35256.436676  0.012843 -4.879093  8.438881
ts-Vha: -0.93580E+02 eV
   scf:   73   -33473.831913   -34641.517010   -34641.663323  0.329384 -5.254060200.882548
ts-Vha: -0.12346E+02 eV
   scf:   74   -35405.097648   -35244.182216   -35244.234846  0.305966 -4.989197 29.776292
ts-Vha: -0.13844E+02 eV
   scf:   75   -35237.563176   -35240.962961   -35241.018264  0.010268 -4.997964 33.361501
ts-Vha: -0.82361E+01 eV
   scf:   76   -35258.808412   -35250.945969   -35250.994039  0.027502 -4.964798 21.245295
ts-Vha: -0.77542E+01 eV
   scf:   77   -35252.477564   -35251.735202   -35251.782258  0.004106 -4.963122 19.751608
ts-Vha: -0.41945E+02 eV
   scf:   78   -34925.364468   -35127.687899   -35127.763412  0.136984 -5.122118 92.450297
ts-Vha: -0.22436E+03 eV
   scf:   79   -26350.913040   -31840.468205   -31840.568981  0.565286 -5.754965475.186609
ts-Vha: -0.48866E+01 eV
   scf:   80   -35475.011015   -35254.846731   -35254.891337  0.705330 -4.935721 13.506111
ts-Vha:  0.20505E+01 eV
   scf:   81   -35257.014434   -35257.537791   -35257.580224  0.025256 -4.857794  3.120234
ts-Vha:  0.19667E+02 eV
   scf:   82   -35189.560951   -35234.017632   -35234.073271  0.061792 -4.761074 41.261794
ts-Vha:  0.11597E+02 eV
   scf:   83   -35261.813806   -35250.141260   -35250.185859  0.029749 -4.805825 23.593865
ts-Vha:  0.49586E+01 eV
   scf:   84   -35259.994655   -35256.516608   -35256.561266  0.031023 -4.813859  9.203674
ts-Vha:  0.15661E+00 eV
   scf:   85   -35257.044830   -35257.520217   -35257.562346  0.016633 -4.854971  1.969964
ts-Vha:  0.39468E+02 eV
   scf:   86   -34950.358125   -35155.972372   -35156.034149  0.125041 -4.632058 83.526297
ts-Vha: -0.42546E+01 eV
   scf:   87   -35226.827001   -35255.504036   -35255.548379  0.134646 -4.962567 11.396968
ts-Vha:  0.28796E+02 eV
   scf:   88   -35078.149612   -35203.709067   -35203.763223  0.102826 -4.797016 61.890383
ts-Vha: -0.57412E+01 eV
   scf:   89   -35224.108025   -35254.240392   -35254.285893  0.108037 -4.927377 15.112298
ts-Vha:  0.16425E+02 eV
   scf:   90   -35195.358279   -35241.136233   -35241.188036  0.071193 -4.734220 34.419240
ts-Vha:  0.11687E+01 eV
   scf:   91   -35258.000555   -35257.533282   -35257.574965  0.052030 -4.842376  1.162558
ts-Vha:  0.10119E+01 eV
   scf:   92   -35257.680222   -35257.617561   -35257.659289  0.008579 -4.847556  0.932124
ts-Vha: -0.47525E+01 eV
   scf:   93   -35250.651994   -35255.229414   -35255.274853  0.021547 -4.979427 13.616202
ts-Vha: -0.44915E+01 eV
   scf:   94   -35255.621274   -35255.428834   -35255.474202  0.002314 -4.985993 13.184518
ts-Vha: -0.48981E+01 eV
   scf:   95   -35254.738189   -35255.089003   -35255.134593  0.001887 -4.995617 14.072898
ts-Vha: -0.42157E+01 eV
   scf:   96   -35256.222549   -35255.672622   -35255.717789  0.003180 -4.988362 12.436119
ts-Vha: -0.37642E+01 eV
   scf:   97   -35256.332370   -35256.009475   -35256.054358  0.001739 -4.985408 11.391027
ts-Vha: -0.13302E+01 eV
   scf:   98   -35258.209808   -35257.309256   -35257.352524  0.009131 -4.970651  5.708843
ts-Vha:  0.13491E+01 eV
   scf:   99   -35257.618926   -35257.708021   -35257.750564  0.009408 -4.949680  1.023219
ts-Vha:  0.25616E+01 eV
   scf:  100   -35257.273156   -35257.542391   -35257.587255  0.004812 -4.945792  3.755113
ts-Vha:  0.76920E+00 eV
   scf:  101   -35257.656721   -35257.713387   -35257.755193  0.005791 -4.966239  0.838052
ts-Vha:  0.89763E+00 eV
   scf:  102   -35257.719511   -35257.717311   -35257.759189  0.000915 -4.964319  0.509880
ts-Vha: -0.27189E+00 eV
   scf:  103   -35257.331454   -35257.588142   -35257.630443  0.007594 -5.014786  3.246338
ts-Vha:  0.65122E+00 eV
   scf:  104   -35257.792987   -35257.728123   -35257.769976  0.005462 -5.026576  0.898046
ts-Vha:  0.81900E+00 eV
   scf:  105   -35257.740727   -35257.735424   -35257.777278  0.000694 -5.025651  0.502700
ts-Vha:  0.75151E+00 eV
   scf:  106   -35257.731573   -35257.733662   -35257.775526  0.000557 -5.029701  0.663598
ts-Vha:  0.16563E+01 eV
   scf:  107   -35257.642490   -35257.715117   -35257.758503  0.003879 -5.045280  1.456687
ts-Vha:  0.51155E+00 eV
   scf:  108   -35257.645163   -35257.722869   -35257.764852  0.003394 -5.043780  1.206132
ts-Vha:  0.24600E+01 eV
   scf:  109   -35257.222248   -35257.598924   -35257.643829  0.006818 -5.041867  3.171990
ts-Vha:  0.57543E+00 eV
   scf:  110   -35257.617552   -35257.727222   -35257.769148  0.005837 -5.052181  1.036713
ts-Vha:  0.92209E+00 eV
   scf:  111   -35257.748447   -35257.741801   -35257.783753  0.001154 -5.056071  0.265049
ts-Vha:  0.18227E+01 eV
   scf:  112   -35257.600431   -35257.698231   -35257.742039  0.002776 -5.057279  1.809714
ts-Vha:  0.71121E+00 eV
   scf:  113   -35257.689586   -35257.735166   -35257.777021  0.003252 -5.061155  0.739395
ts-Vha:  0.56882E+00 eV
   scf:  114   -35257.717465   -35257.727002   -35257.768883  0.000562 -5.063247  1.057601
ts-Vha:  0.41990E+00 eV
   scf:  115   -35257.702521   -35257.715678   -35257.757609  0.001119 -5.069824  1.403295
ts-Vha:  0.80280E+00 eV
   scf:  116   -35257.754243   -35257.739845   -35257.781649  0.001313 -5.068655  0.528730
ts-Vha:  0.10190E+01 eV
   scf:  117   -35257.744644   -35257.743800   -35257.785770  0.000667 -5.068061  0.045439
ts-Vha:  0.10239E+01 eV
   scf:  118   -35257.743819   -35257.743810   -35257.785786  0.000015 -5.068016  0.034896
ts-Vha:  0.99246E+00 eV
   scf:  119   -35257.743516   -35257.743697   -35257.785627  0.000105 -5.067877  0.105520
ts-Vha:  0.11663E+01 eV
   scf:  120   -35257.739343   -35257.742525   -35257.784740  0.000535 -5.067689  0.313877
ts-Vha:  0.10599E+01 eV
   scf:  121   -35257.744263   -35257.743773   -35257.785802  0.000282 -5.068867  0.077814
ts-Vha:  0.95798E+00 eV
   scf:  122   -35257.742325   -35257.743394   -35257.785292  0.000332 -5.068638  0.182129
ts-Vha:  0.75763E+00 eV
   scf:  123   -35257.730328   -35257.738195   -35257.779981  0.000624 -5.072225  0.628309
ts-Vha:  0.74077E+00 eV
   scf:  124   -35257.736774   -35257.737494   -35257.779274  0.000071 -5.073082  0.667721
ts-Vha:  0.98516E+00 eV
   scf:  125   -35257.746004   -35257.743715   -35257.785578  0.000778 -5.079862  0.133436
ts-Vha:  0.10329E+01 eV
   scf:  126   -35257.743927   -35257.743896   -35257.785807  0.000171 -5.080458  0.028050
ts-Vha:  0.93037E+00 eV
   scf:  127   -35257.741560   -35257.743124   -35257.784863  0.000727 -5.089689  0.265489
ts-Vha:  0.99773E+00 eV
   scf:  128   -35257.744400   -35257.743912   -35257.785717  0.000230 -5.090145  0.114068
ts-Vha:  0.11414E+01 eV
   scf:  129   -35257.741374   -35257.743333   -35257.785367  0.000452 -5.090232  0.224213
ts-Vha:  0.99207E+00 eV
   scf:  130   -35257.743045   -35257.743937   -35257.785741  0.000429 -5.093850  0.129710
ts-Vha:  0.10375E+01 eV
   scf:  131   -35257.744181   -35257.744128   -35257.785979  0.000169 -5.095300  0.032086
ts-Vha:  0.11598E+01 eV
   scf:  132   -35257.741180   -35257.743146   -35257.785184  0.000436 -5.097866  0.249863
ts-Vha:  0.10350E+01 eV
   scf:  133   -35257.744138   -35257.744167   -35257.786000  0.000391 -5.099585  0.040958
ts-Vha:  0.10030E+01 eV
   scf:  134   -35257.743914   -35257.744077   -35257.785862  0.000151 -5.099993  0.111802
ts-Vha:  0.10360E+01 eV
   scf:  135   -35257.744232   -35257.744190   -35257.786019  0.000091 -5.099838  0.038121
ts-Vha:  0.10634E+01 eV
   scf:  136   -35257.744104   -35257.744172   -35257.786034  0.000080 -5.100468  0.029241
ts-Vha:  0.10372E+01 eV
   scf:  137   -35257.744190   -35257.744204   -35257.786027  0.000107 -5.100487  0.037862
ts-Vha:  0.10490E+01 eV
   scf:  138   -35257.744195   -35257.744205   -35257.786047  0.000054 -5.099682  0.010661
ts-Vha:  0.10527E+01 eV
   scf:  139   -35257.744199   -35257.744202   -35257.786050  0.000018 -5.099618  0.005123
ts-Vha:  0.10501E+01 eV
   scf:  140   -35257.744229   -35257.744217   -35257.786054  0.000096 -5.100372  0.007544
ts-Vha:  0.10482E+01 eV
   scf:  141   -35257.744228   -35257.744223   -35257.786055  0.000019 -5.100453  0.011637
ts-Vha:  0.10530E+01 eV
   scf:  142   -35257.744218   -35257.744221   -35257.786058  0.000020 -5.100446  0.002830
ts-Vha:  0.10529E+01 eV
   scf:  143   -35257.744226   -35257.744224   -35257.786057  0.000042 -5.101171  0.002164
ts-Vha:  0.10524E+01 eV
   scf:  144   -35257.744248   -35257.744236   -35257.786060  0.000055 -5.101750  0.004807
ts-Vha:  0.10531E+01 eV
   scf:  145   -35257.744237   -35257.744237   -35257.786061  0.000047 -5.101127  0.001982
ts-Vha:  0.10527E+01 eV
   scf:  146   -35257.744234   -35257.744236   -35257.786062  0.000015 -5.100662  0.001850
ts-Vha:  0.10525E+01 eV
   scf:  147   -35257.744236   -35257.744236   -35257.786062  0.000005 -5.100573  0.001910
ts-Vha:  0.10525E+01 eV
   scf:  148   -35257.744236   -35257.744236   -35257.786062  0.000018 -5.100546  0.001489
ts-Vha:  0.10529E+01 eV
   scf:  149   -35257.744247   -35257.744242   -35257.786062  0.000029 -5.101150  0.001371
ts-Vha:  0.10528E+01 eV
   scf:  150   -35257.744245   -35257.744243   -35257.786063  0.000025 -5.101064  0.000944

SCF Convergence by DM+H criterion
max |DM_out - DM_in|         :     0.0000254394
max |H_out - H_in|      (eV) :     0.0009444142
SCF cycle converged after 150 iterations

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

ts-Vha:  0.10528E+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]  :    555.06894
Left                          [E1] :    125.54426
Left                 / device [C1] :      4.92057
Right                         [E2] :    125.54367
Right                / device [C2] :      4.92256
Other                         [O]  :      0.00000
Excess charge                [dQ]  :  1.25056E-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:   552.316   125.544     4.285   125.544     4.326 -.399E+01
ts-Vha:  0.15089E+02 eV

siesta: Program's energy decomposition (eV):
siesta: Ebs     =    -22906.313980
siesta: Eions   =     49736.534879
siesta: Ena     =     10366.459811
siesta: Ekin    =     17358.697875
siesta: Enl     =     -1384.645485
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       437.960662
siesta: DUscf   =        91.086421
siesta: DUext   =         0.000000
siesta: Exc     =    -12326.873477
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -35038.604676
siesta: Etot    =    -35193.849072
siesta: FreeEng =    -35193.849072
ts: E-dN      =         0.000000
ts: Band Stru =    -16049.468152
ts: Kinetic   =     14945.826049
ts: Ion-elec  =  -1234165.432602
ts: Eharris   =    -38473.234356
ts: Etot      =    -38628.478752
ts: FreeEng   =    -38628.478752

        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
ts-scf:    1   -38473.234356   -38628.478752   -38628.478752  0.177418 -5.101064 31.954871
timer: Routine,Calls,Time,% = TS             1       9.063   0.34
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   553.280   125.544     4.568   125.544     4.578 -.249E+01
ts-Vha:  0.10233E+02 eV
ts-scf:    2   -38703.809232   -38660.982327   -38660.982327  0.063166 -5.101064 19.129812
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.866   125.544     4.868   125.544     4.868 -.310E+00
ts-Vha:  0.31368E+01 eV
ts-scf:    3   -38714.432309   -38689.556064   -38689.556064  0.103639 -5.101064  3.818740
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.213   125.544     4.912   125.544     4.916 0.130E+00
ts-Vha:  0.15770E+01 eV
ts-scf:    4   -38696.215765   -38692.730948   -38692.730948  0.022895 -5.101064  2.508221
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.898   125.544     4.870   125.544     4.883 -.260E+00
ts-Vha:  0.20952E+01 eV
ts-scf:    5   -38685.598114   -38689.984697   -38689.984697  0.024267 -5.101064  1.726063
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.892   125.544     4.872   125.544     4.880 -.268E+00
ts-Vha:  0.21060E+01 eV
ts-scf:    6   -38689.849796   -38689.927168   -38689.927168  0.001616 -5.101064  1.442812
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.978   125.544     4.885   125.544     4.891 -.158E+00
ts-Vha:  0.17336E+01 eV
ts-scf:    7   -38691.960240   -38690.861315   -38690.861315  0.005809 -5.101064  0.498586
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.960   125.544     4.887   125.544     4.890 -.175E+00
ts-Vha:  0.17708E+01 eV
ts-scf:    8   -38690.588264   -38690.741499   -38690.741499  0.002154 -5.101064  0.503557
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.958   125.544     4.886   125.544     4.890 -.178E+00
ts-Vha:  0.17815E+01 eV
ts-scf:    9   -38690.687335   -38690.717058   -38690.717058  0.000191 -5.101064  0.539035
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.997   125.544     4.892   125.544     4.896 -.127E+00
ts-Vha:  0.16365E+01 eV
ts-scf:   10   -38691.683410   -38691.161672   -38691.161672  0.002757 -5.101064  0.113740
mix: Pulay -- inversion failed, > SVD [rank/size] 6 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.992   125.544     4.891   125.544     4.895 -.133E+00
ts-Vha:  0.16469E+01 eV
ts-scf:   11   -38691.035707   -38691.104029   -38691.104029  0.000379 -5.101064  0.177816
mix: Pulay -- inversion failed, > SVD [rank/size] 6 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   554.991   125.544     4.891   125.544     4.895 -.134E+00
ts-Vha:  0.16509E+01 eV
ts-scf:   12   -38691.079017   -38691.092683   -38691.092683  0.000137 -5.101064  0.171706
mix: Pulay -- inversion failed, > SVD [rank/size] 5 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.008   125.544     4.894   125.544     4.898 -.113E+00
ts-Vha:  0.15794E+01 eV
ts-scf:   13   -38691.478354   -38691.269120   -38691.269120  0.001087 -5.101064  0.004044
mix: Pulay -- inversion failed, > SVD [rank/size] 5 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.008   125.544     4.894   125.544     4.898 -.113E+00
ts-Vha:  0.15794E+01 eV
ts-scf:   14   -38691.269440   -38691.269289   -38691.269289  0.000005 -5.101064  0.003877
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.005   125.544     4.894   125.544     4.898 -.115E+00
ts-Vha:  0.15861E+01 eV
ts-scf:   15   -38691.256062   -38691.264243   -38691.264243  0.000265 -5.101064  0.021763
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.005   125.544     4.894   125.544     4.898 -.115E+00
ts-Vha:  0.15856E+01 eV
ts-scf:   16   -38691.265791   -38691.264950   -38691.264950  0.000024 -5.101064  0.027200
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.005   125.544     4.894   125.544     4.898 -.115E+00
ts-Vha:  0.15862E+01 eV
ts-scf:   17   -38691.261651   -38691.263470   -38691.263470  0.000035 -5.101064  0.024353
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.005   125.544     4.894   125.544     4.898 -.115E+00
ts-Vha:  0.15865E+01 eV
ts-scf:   18   -38691.262059   -38691.262825   -38691.262825  0.000008 -5.101064  0.023985
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.006   125.544     4.894   125.544     4.898 -.113E+00
ts-Vha:  0.15797E+01 eV
ts-scf:   19   -38691.299621   -38691.279623   -38691.279623  0.000133 -5.101064  0.000238
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   555.006   125.544     4.894   125.544     4.898 -.113E+00
ts-Vha:  0.15796E+01 eV
ts-scf:   20   -38691.279805   -38691.279708   -38691.279708  0.000001 -5.101064  0.000229

SCF Convergence by DM+H+dQ criterion
max |DM_out - DM_in|         :     0.0000007620
max |H_out - H_in|      (eV) :     0.0002294534
     Q(TS) - Q(dev)          :    -0.1132352241
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:     350     104
ts-Vha:  0.15796E+01 eV

siesta: E_KS(eV) =           -35256.6500

siesta: E_KS - E_eggbox =    -35256.6500

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot  -25.799499   25.828764  -24.775656
----------------------------------------
   Max    8.492957
   Res    2.052273    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    8.492957    constrained

Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar):      361.99      364.89      368.33        5.91        4.56      -10.74
(Free)E + p*V (eV/cell)   -36351.7773
Target enthalpy (eV/cell)   -35256.6500

transiesta: Charge distribution, target =    816.00000
Total charge                  [Q]  :    815.88676
Device                        [D]  :    555.00607
Left                          [E1] :    125.54426
Left                 / device [C1] :      4.89446
Right                         [E2] :    125.54367
Right                / device [C2] :      4.89832
Other                         [O]  :      0.00000
Excess charge                [dQ]  : -1.13235E-01


siesta: Program's energy decomposition (eV):
siesta: Ebs     =    -10044.672938
siesta: Eions   =     49736.534879
siesta: Ena     =     10366.459811
siesta: Ekin    =     17400.858576
siesta: Enl     =     -1371.056073
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       393.841140
siesta: DUscf   =        57.126114
siesta: DUext   =         0.000000
siesta: Exc     =    -12367.344716
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -35256.650125
siesta: Etot    =    -35256.650028
siesta: FreeEng =    -35256.650028
ts: E-dN      =         0.000000
ts: Band Stru =     -7340.931057
ts: Kinetic   =     14987.986750
ts: Ion-elec  =  -1247225.961738
ts: Eharris   =    -38691.279805
ts: Etot      =    -38691.279708
ts: FreeEng   =    -38691.279708

siesta: Final energy (eV):
siesta:  Band Struct. =  -10044.672938
siesta:       Kinetic =   17400.858576
siesta:       Hartree =  614937.523591
siesta:       Edftu   =       0.000000
siesta:       Eso     =       0.000000
siesta:    Ext. field =       0.000000
siesta:   Exch.-corr. =  -12367.344716
siesta:  Ion-electron =-1246204.203884
siesta:       Ion-ion =  590976.516406
siesta:       Ekinion =       0.000000
siesta:         Total =  -35256.650028
ts:         E-dN  =       0.000000
ts:     Band Stru =   -7340.931057
ts:       Kinetic =   14987.986750
ts:      Ion-elec =-1247225.961738
ts:         Total =  -38691.279708
siesta:         Fermi =      -5.101064

siesta: Atomic forces (eV/Ang):
siesta:      1    0.010208    0.042197    4.849959
siesta:      2    0.010223    0.042197    4.849960
siesta:      3    0.010178    0.042185    4.849956
siesta:      4    0.010163    0.042185    4.849958
siesta:      5    0.004305   -0.007256   -0.604247
siesta:      6    0.004305   -0.007261   -0.604248
siesta:      7    0.004317   -0.007258   -0.604145
siesta:      8    0.004317   -0.007252   -0.604140
siesta:      9    0.015878   -0.010238    0.124143
siesta:     10    0.015878   -0.010251    0.124139
siesta:     11    0.015915   -0.010709    0.124176
siesta:     12    0.015915   -0.010707    0.124181
siesta:     13    0.002588   -0.004776   -0.080890
siesta:     14    0.002602   -0.004790   -0.080890
siesta:     15    0.002992   -0.004756   -0.080943
siesta:     16    0.002978   -0.004754   -0.080941
siesta:     17    0.013399   -0.011040    0.018190
siesta:     18    0.013420   -0.011032    0.018175
siesta:     19    0.011979   -0.010704    0.018239
siesta:     20    0.011958   -0.010710    0.018231
siesta:     21    0.009952   -0.008934    0.011909
siesta:     22    0.009930   -0.008941    0.011894
siesta:     23    0.010283   -0.007895    0.013942
siesta:     24    0.010305   -0.007890    0.013925
siesta:     25    0.004372    0.004364    0.035075
siesta:     26    0.004940    0.004237    0.036420
siesta:     27    0.004044   -0.008581    0.038815
siesta:     28    0.003467   -0.008686    0.038211
siesta:     29    0.055674    0.002506    0.059221
siesta:     30    0.055465    0.000082    0.057767
siesta:     31    0.067537    0.000841    0.056922
siesta:     32    0.067738   -0.001614    0.055406
siesta:     33   -0.005282    0.051213    0.176873
siesta:     34   -0.006047    0.048150    0.174211
siesta:     35   -0.023307    0.054511    0.165596
siesta:     36   -0.022557    0.051447    0.164323
siesta:     37    0.039495   -0.063966    0.041472
siesta:     38    0.039539   -0.063668    0.041538
siesta:     39    0.031495   -0.032150   -0.046500
siesta:     40    0.031452   -0.031819   -0.046412
siesta:     41   -0.048042    0.006086    0.046370
siesta:     42   -0.048053    0.005859    0.046581
siesta:     43    0.001707    0.068149   -0.011484
siesta:     44    0.001747    0.067953   -0.011288
siesta:     45    0.015199   -0.030627    0.044128
siesta:     46    0.015166   -0.030472    0.044138
siesta:     47    0.056168   -0.055780   -0.044510
siesta:     48    0.056169   -0.055622   -0.044532
siesta:     49    0.193542    0.087781    0.012955
siesta:     50    0.193547    0.087842    0.012910
siesta:     51   -0.245783    0.030560   -0.016178
siesta:     52   -0.245743    0.030617   -0.016226
siesta:     53    0.052959   -0.132264    0.460464
siesta:     54    0.052935   -0.132305    0.460464
siesta:     55   -0.002161    0.034728   -0.348469
siesta:     56   -0.002184    0.034716   -0.348469
siesta:     57   -0.166007   -0.080328   -0.046842
siesta:     58   -0.166001   -0.080320   -0.046861
siesta:     59    0.130909    0.192467   -0.245809
siesta:     60    0.130914    0.192506   -0.245818
siesta:     61   -0.040783    0.012504   -1.812068
siesta:     62   -0.040801    0.012491   -1.812068
siesta:     63    0.095541   -0.098767   -2.047524
siesta:     64    0.095549   -0.098768   -2.047518
siesta:     65   -1.698334   -0.181635    6.818145
siesta:     66   -1.698339   -0.181617    6.818165
siesta:     67    1.998632    0.543936    6.646296
siesta:     68    1.998610    0.543963    6.646309
siesta:     69   -4.144901   -3.372180   -6.512167
siesta:     70   -4.144733   -3.372196   -6.512163
siesta:     71    5.165801   -2.570196   -4.191661
siesta:     72    5.165631   -2.570211   -4.191680
siesta:     73    1.593621    2.229706    1.295981
siesta:     74    1.593503    2.229777    1.295958
siesta:     75   -0.434379    0.267017   -0.128589
siesta:     76   -0.434371    0.267092   -0.128584
siesta:     77   -5.976691    0.608998    5.390583
siesta:     78   -5.976685    0.609227    5.390550
siesta:     79   -0.547372    3.861822   -2.881052
siesta:     80   -0.547447    3.861758   -2.881066
siesta:     81   -1.846639    4.977943    8.449446
siesta:     82   -1.846837    4.977925    8.449444
siesta:     83    0.240339    0.048329   -0.056279
siesta:     84    0.240356    0.048327   -0.056277
siesta:     85    0.098607   -0.202869    0.022065
siesta:     86    0.098627   -0.202856    0.022062
siesta:     87   -1.164755    4.688305   -1.165405
siesta:     88   -1.165000    4.688189   -1.165398
siesta:     89    0.870354   -1.015568   -6.004659
siesta:     90    0.870359   -1.015378   -6.004654
siesta:     91   -2.190241    0.888408   -2.618339
siesta:     92   -2.190244    0.888596   -2.618331
siesta:     93   -0.456618    0.507993   -0.034174
siesta:     94   -0.456635    0.507932   -0.034174
siesta:     95   -5.976062   -0.686171   -1.144678
siesta:     96   -5.976089   -0.686167   -1.144687
siesta:     97    2.332296    0.672819   -4.359284
siesta:     98    2.332475    0.672795   -4.359292
siesta:     99   -5.568096   -1.391439    8.410933
siesta:    100   -5.568087   -1.391187    8.410936
siesta:    101    0.147835   -0.072440   -0.054642
siesta:    102    0.147882   -0.072365   -0.054641
siesta:    103   -0.008784   -0.280454   -0.040200
siesta:    104   -0.008845   -0.280457   -0.040186
siesta:    105   -1.051271    4.830538   -6.339068
siesta:    106   -1.051267    4.830394   -6.339061
siesta:    107   -2.011183    0.851434   -2.655909
siesta:    108   -2.011196    0.851502   -2.655910
siesta:    109    0.259278    3.631406   -8.492944
siesta:    110    0.259439    3.631412   -8.492957
siesta:    111   -0.372205    0.574274    0.137127
siesta:    112   -0.372219    0.574201    0.137098
siesta:    113   -2.203553   -2.580288    1.524170
siesta:    114   -2.203555   -2.580289    1.524163
siesta:    115    5.473967   -4.347889    7.545078
siesta:    116    5.473968   -4.347683    7.545108
siesta:    117    4.291123    1.734140    1.543217
siesta:    118    4.291120    1.734164    1.543213
siesta:    119   -0.295634   -2.454545   -6.556409
siesta:    120   -0.295631   -2.454553   -6.556408
siesta:    121    0.051586    1.704462   -6.793277
siesta:    122    0.051566    1.704491   -6.793270
siesta:    123    0.177820   -0.089739    1.984361
siesta:    124    0.177829   -0.089724    1.984357
siesta:    125   -0.129858   -0.001218    1.900835
siesta:    126   -0.129851   -0.001216    1.900836
siesta:    127   -0.139350   -0.033209    0.200335
siesta:    128   -0.139346   -0.033224    0.200328
siesta:    129    0.134483    0.086173    0.090795
siesta:    130    0.134460    0.086194    0.090803
siesta:    131    0.006928   -0.014608    0.324352
siesta:    132    0.006987   -0.014600    0.324351
siesta:    133    0.092022   -0.074193   -0.416296
siesta:    134    0.091980   -0.074197   -0.416292
siesta:    135    0.006261    0.229083    0.016123
siesta:    136    0.006209    0.229060    0.016168
siesta:    137   -0.025753   -0.190006   -0.068564
siesta:    138   -0.025669   -0.190012   -0.068606
siesta:    139    0.071334   -0.048021    0.011651
siesta:    140    0.071471   -0.048033    0.011626
siesta:    141    0.021492   -0.026641   -0.002171
siesta:    142    0.021324   -0.026618   -0.002176
siesta:    143   -0.047294    0.003661   -0.001655
siesta:    144   -0.047478    0.003679   -0.001463
siesta:    145    0.017630    0.030417   -0.042814
siesta:    146    0.017845    0.030411   -0.043026
siesta:    147    0.018398   -0.028912   -0.009193
siesta:    148    0.018058   -0.028845   -0.009285
siesta:    149    0.039609   -0.047591   -0.090503
siesta:    150    0.039911   -0.047509   -0.090440
siesta:    151   -0.053247   -0.045269   -0.301756
siesta:    152   -0.050170   -0.046023   -0.300509
siesta:    153   -0.045695   -0.067895   -0.310435
siesta:    154   -0.048773   -0.068664   -0.313115
siesta:    155    0.008420   -0.006687    0.054097
siesta:    156    0.005980   -0.007198    0.052724
siesta:    157    0.009487   -0.014384    0.054132
siesta:    158    0.011927   -0.014888    0.055722
siesta:    159    0.007317   -0.018984   -0.001628
siesta:    160    0.007224   -0.019549   -0.002251
siesta:    161   -0.004600   -0.018895    0.000492
siesta:    162   -0.004508   -0.019476   -0.000877
siesta:    163    0.005408   -0.008222   -0.021598
siesta:    164    0.005406   -0.008236   -0.021619
siesta:    165    0.004749   -0.008821   -0.023477
siesta:    166    0.004752   -0.008820   -0.023448
siesta:    167    0.005743   -0.021598   -0.017010
siesta:    168    0.005742   -0.021594   -0.017016
siesta:    169    0.005939   -0.022929   -0.016911
siesta:    170    0.005940   -0.022909   -0.016924
siesta:    171    0.008298   -0.013069    0.076980
siesta:    172    0.008317   -0.013069    0.076985
siesta:    173    0.008250   -0.013328    0.077015
siesta:    174    0.008231   -0.013312    0.077017
siesta:    175    0.004440   -0.023744   -0.127230
siesta:    176    0.004451   -0.023721   -0.127227
siesta:    177    0.004032   -0.023717   -0.127208
siesta:    178    0.004021   -0.023707   -0.127206
siesta:    179    0.006847   -0.013978    0.589310
siesta:    180    0.006847   -0.013973    0.589304
siesta:    181    0.006844   -0.014005    0.589206
siesta:    182    0.006844   -0.013990    0.589209
siesta:    183   -0.015745   -0.024293   -4.843801
siesta:    184   -0.015745   -0.024291   -4.843801
siesta:    185   -0.015752   -0.024347   -4.843811
siesta:    186   -0.015752   -0.024334   -4.843818
siesta: ----------------------------------------
siesta:    Tot  -25.799499   25.828764  -24.775656

siesta: Stress tensor (static) (eV/Ang**3):
siesta:     0.225937   -0.006730    0.002838
siesta:    -0.006702    0.227743    0.003653
siesta:     0.002844    0.003691    0.229893

siesta: Cell volume =       4806.186009 Ang**3

siesta: Pressure (static):
siesta:                Solid            Molecule  Units
siesta:          -0.00248166         -0.00154699  Ry/Bohr**3
siesta:          -0.22785786         -0.14203982  eV/Ang**3
siesta:        -365.07248768       -227.57533732  kBar
(Free)E+ p_basis*V_orbitals  =      -35210.687958
(Free)Eharris+ p_basis*V_orbitals  =      -35210.688056

siesta: Electric dipole (a.u.)  =    0.000000    0.000000   -0.054417
siesta: Electric dipole (Debye) =    0.000000    0.000000   -0.138315

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:  13-OCT-2026  11:35:52
Job completed
