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:  11-OCT-2026  23:34:02

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

reinit: Reading from standard input
reinit: Dumped input in INPUT_TMP.86895
************************** 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
SaveElectrostaticPotential T
************************** 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 3
 (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 3
 (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= 3    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=1  (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
L=3  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
V l=3 = -2*Zval/r beyond r=  2.1670
All V_l potentials equal beyond r=  2.0613
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     10.216 Ry
VLOCAL1: 99.9% of the norm of Vloc inside     23.282 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    2.45560
atom: Maximum radius for r*vlocal+2*Zval:    2.14012
GHOST: No ghost state for L =  0
GHOST: No ghost state for L =  1
GHOST: No ghost state for L =  2
GHOST: No ghost state for L =  3

KBgen: Kleinman-Bylander projectors: 
   l= 0   rc=  2.306811   el= -0.791441   Ekb=  5.289775   kbcos=  0.291595
   l= 1   rc=  2.394965   el= -0.300632   Ekb=  1.944256   kbcos=  0.287657
   l= 2   rc=  2.549439   el=  0.001958   Ekb= -1.788485   kbcos= -0.056492
   l= 3   rc=  2.782581   el=  0.003046   Ekb= -0.472620   kbcos= -0.006203

KBgen: Total number of Kleinman-Bylander projectors:   16
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

POLgen: Perturbative polarization orbital with L=  2

POLgen: Polarization orbital for state 3p

   izeta = 1
                     rc =    6.270866
                 energy =    0.439433
                kinetic =    1.304939
    potential(screened) =   -0.865506
       potential(ionic) =   -2.929821
atom: Total number of Sankey-type orbitals:  9

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= 3    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=1  (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
L=3  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
V l=3 = -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
GHOST: No ghost state for L =  3

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
   l= 3   rc=  1.746967   el=  0.003153   Ekb= -0.568983   kbcos= -0.000967

KBgen: Total number of Kleinman-Bylander projectors:   16
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

POLgen: Perturbative polarization orbital with L=  2

POLgen: Polarization orbital for state 2p

   izeta = 1
                     rc =    3.937239
                 energy =    2.419602
                kinetic =    4.834162
    potential(screened) =   -2.414561
       potential(ionic) =   -8.756379
atom: Total number of Sankey-type orbitals:  9

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 P   1                   # n, l, Nzeta, Polarization, NzetaPol
   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 P   1                   # n, l, Nzeta, Polarization, NzetaPol
   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:      1.81668   1.94407  18.89624  1        1
siesta:      9.22478   9.35218  18.89624  1        2
siesta:      9.22478   1.94407  18.89624  1        3
siesta:      1.81668   9.35218  18.89624  1        4
siesta:      5.52073   1.94407  21.51540  1        5
siesta:     12.92884   9.35218  21.51540  1        6
siesta:     12.92884   1.94407  21.51540  1        7
siesta:      5.52073   9.35218  21.51540  1        8
siesta:     12.92884   5.64812  24.13456  1        9
siesta:      5.52073  13.05623  24.13456  1       10
siesta:      5.52073   5.64813  24.13456  1       11
siesta:     12.92884  13.05623  24.13456  1       12
siesta:      1.81668   5.64812  26.75372  1       13
siesta:      9.22478  13.05623  26.75372  1       14
siesta:      9.22478   5.64813  26.75372  1       15
siesta:      1.81668  13.05623  26.75372  1       16
siesta:      1.81668   1.94407  29.37288  1       17
siesta:      9.22478   9.35218  29.37288  1       18
siesta:      9.22478   1.94407  29.37288  1       19
siesta:      1.81668   9.35218  29.37288  1       20
siesta:      5.52073   1.94407  31.99204  1       21
siesta:     12.92884   9.35218  31.99204  1       22
siesta:     12.92884   1.94407  31.99204  1       23
siesta:      5.52073   9.35218  31.99204  1       24
siesta:     12.92884   5.64812  34.61121  1       25
siesta:      5.52073  13.05623  34.61121  1       26
siesta:      5.52073   5.64813  34.61121  1       27
siesta:     12.92884  13.05623  34.61121  1       28
siesta:      1.81668   5.64812  37.23037  1       29
siesta:      9.22478  13.05623  37.23037  1       30
siesta:      9.22478   5.64813  37.23037  1       31
siesta:      1.81668  13.05623  37.23037  1       32
siesta:      1.81668   1.94407  39.84953  1       33
siesta:      9.22478   9.35218  39.84953  1       34
siesta:      9.22478   1.94407  39.84953  1       35
siesta:      1.81668   9.35218  39.84953  1       36
siesta:      5.52073   1.94407  42.46869  1       37
siesta:     12.92884   9.35218  42.46869  1       38
siesta:     12.92884   1.94407  42.46869  1       39
siesta:      5.52073   9.35218  42.46869  1       40
siesta:     12.92884   5.64812  45.08785  1       41
siesta:      5.52073  13.05623  45.08785  1       42
siesta:      5.52073   5.64813  45.08785  1       43
siesta:     12.92884  13.05623  45.08785  1       44
siesta:      9.22713   5.64671  47.70644  1       45
siesta:      1.81902  13.05482  47.70644  1       46
siesta:      1.81668   5.64812  47.70701  1       47
siesta:      9.22478  13.05623  47.70701  1       48
siesta:      1.82640   1.94735  50.34424  1       49
siesta:      9.23451   9.35546  50.34424  1       50
siesta:      9.23942   1.94898  50.34604  1       51
siesta:      1.83132   9.35708  50.34604  1       52
siesta:      5.53558   1.96604  52.97518  1       53
siesta:     12.94369   9.37415  52.97518  1       54
siesta:     12.94506   1.96166  52.99061  1       55
siesta:      5.53696   9.36977  52.99061  1       56
siesta:     12.95856   5.68225  55.61677  1       57
siesta:      5.55045  13.09036  55.61677  1       58
siesta:      5.54360   5.66336  55.62586  1       59
siesta:     12.95171  13.07147  55.62586  1       60
siesta:      9.25891   5.68852  58.25445  1       61
siesta:      1.85080  13.09663  58.25445  1       62
siesta:      1.84181   5.69181  58.26910  1       63
siesta:      9.24991  13.09991  58.26910  1       64
siesta:      1.82612   1.98441  60.90089  1       65
siesta:      9.23423   9.39251  60.90089  1       66
siesta:      9.29542   2.00050  60.90608  1       67
siesta:      1.88731   9.40861  60.90608  1       68
siesta:      5.56040   2.02561  63.47574  1       69
siesta:     12.96851   9.43371  63.47574  1       70
siesta:     12.97636   2.00230  63.60415  1       71
siesta:      5.56826   9.41040  63.60415  1       72
siesta:     13.00229   5.79681  66.15937  1       73
siesta:      5.59419  13.20492  66.15937  1       74
siesta:      5.55398   5.65100  66.20314  1       75
siesta:     12.96209  13.05910  66.20314  1       76
siesta:      9.30685   5.73630  68.79185  1       77
siesta:      1.89874  13.14440  68.79185  1       78
siesta:      1.84906   5.75311  68.88169  1       79
siesta:      9.25716  13.16121  68.88169  1       80
siesta:      1.27692   2.00569  71.37190  1       81
siesta:      8.68503   9.41379  71.37190  1       82
siesta:      9.93229   2.08583  71.39461  1       83
siesta:      2.52418   9.49393  71.39461  1       84
siesta:     13.01362   1.94919  72.36712  2       85
siesta:      5.60551   9.35730  72.36712  2       86
siesta:      3.05257   1.96603  74.02570  2       87
siesta:     10.46067   9.37414  74.02570  2       88
siesta:      8.22264   2.39750  74.09214  2       89
siesta:      0.81453   9.80561  74.09214  2       90
siesta:      5.63246   1.92789  75.85819  1       91
siesta:     13.04057   9.33599  75.85819  1       92
siesta:     13.31370   6.49414  77.25135  2       93
siesta:      5.90559  13.90224  77.25135  2       94
siesta:      5.31648   4.23484  78.01020  2       95
siesta:     12.72459  11.64295  78.01020  2       96
siesta:     13.29572   1.78177  79.31815  2       97
siesta:      5.88762   9.18988  79.31815  2       98
siesta:     12.63740   4.85637  79.89144  1       99
siesta:      5.22929  12.26447  79.89144  1      100
siesta:      6.48635   6.18165  80.23520  1      101
siesta:     13.89446  13.58976  80.23520  1      102
siesta:      9.58375   5.49143  80.63777  2      103
siesta:      2.17564  12.89954  80.63777  2      104
siesta:     -0.29740   5.82198  82.27288  2      105
siesta:      7.11071  13.23009  82.27288  2      106
siesta:      4.93113   5.69848  82.97752  2      107
siesta:     12.33924  13.10659  82.97752  2      108
siesta:      2.06897   5.42048  84.36072  1      109
siesta:      9.47708  12.82859  84.36072  1      110
siesta:      1.94478   2.50413  85.65573  2      111
siesta:      9.35289   9.91224  85.65573  2      112
siesta:      9.09218   0.27824  86.55834  2      113
siesta:      1.68407   7.68635  86.55834  2      114
siesta:      9.64402   5.24906  87.94760  2      115
siesta:      2.23591  12.65717  87.94760  2      116
siesta:      1.49669   0.92459  88.39294  1      117
siesta:      8.90479   8.33270  88.39294  1      118
siesta:     10.21102   2.21331  88.82389  1      119
siesta:      2.80291   9.62141  88.82389  1      120
siesta:     13.28687   1.48229  89.30064  2      121
siesta:      5.87876   8.89040  89.30064  2      122
siesta:      3.43419   2.08336  90.63441  2      123
siesta:     10.84230   9.49147  90.63441  2      124
siesta:      8.60431   1.70258  91.52180  2      125
siesta:      1.19620   9.11068  91.52180  2      126
siesta:      5.70720   1.81267  92.83555  1      127
siesta:     13.11530   9.22078  92.83555  1      128
siesta:     12.70175   6.56631  94.52689  2      129
siesta:      5.29364  13.97441  94.52689  2      130
siesta:      5.50012   4.33756  94.72975  2      131
siesta:     12.90823  11.74566  94.72975  2      132
siesta:     12.91908   1.82246  96.38202  2      133
siesta:      5.51098   9.23057  96.38202  2      134
siesta:     12.85404   4.92314  97.28438  1      135
siesta:      5.44593  12.33125  97.28438  1      136
siesta:      5.48402   6.14846  97.36192  1      137
siesta:     12.89213  13.55657  97.36192  1      138
siesta:      1.74150   5.59075  99.84856  1      139
siesta:      9.14960  12.99886  99.84856  1      140
siesta:      9.19395   5.56800  99.89011  1      141
siesta:      1.78584  12.97611  99.89011  1      142
siesta:      1.83826   1.88811 102.51725  1      143
siesta:      9.24637   9.29622 102.51725  1      144
siesta:      9.10954   1.87116 102.53824  1      145
siesta:      1.70144   9.27927 102.53824  1      146
siesta:     12.89039   1.88488 105.11238  1      147
siesta:      5.48228   9.29299 105.11238  1      148
siesta:      5.47204   1.90113 105.23086  1      149
siesta:     12.88014   9.30924 105.23086  1      150
siesta:     12.89309   5.57228 107.80589  1      151
siesta:      5.48498  12.98039 107.80589  1      152
siesta:      5.49170   5.63045 107.81956  1      153
siesta:     12.89980  13.03856 107.81956  1      154
siesta:      1.78469   5.61495 110.45273  1      155
siesta:      9.19280  13.02306 110.45273  1      156
siesta:      9.19924   5.61011 110.45694  1      157
siesta:      1.79113  13.01821 110.45694  1      158
siesta:      1.80780   1.91365 113.09420  1      159
siesta:      9.21591   9.32176 113.09420  1      160
siesta:      9.19870   1.91043 113.10001  1      161
siesta:      1.79059   9.31854 113.10001  1      162
siesta:     12.91625   1.92365 115.72971  1      163
siesta:      5.50815   9.33175 115.72971  1      164
siesta:      5.50524   1.92679 115.74342  1      165
siesta:     12.91335   9.33490 115.74342  1      166
siesta:     12.92630   5.63128 118.37359  1      167
siesta:      5.51819  13.03939 118.37359  1      168
siesta:      5.51862   5.63576 118.37639  1      169
siesta:     12.92673  13.04387 118.37639  1      170
siesta:      1.81414   5.63128 120.99274  1      171
siesta:      9.22224  13.03939 120.99274  1      172
siesta:      9.22224   5.63128 120.99274  1      173
siesta:      1.81414  13.03939 120.99274  1      174
siesta:      1.81414   1.92723 123.61191  1      175
siesta:      9.22224   9.33533 123.61191  1      176
siesta:      9.22224   1.92723 123.61191  1      177
siesta:      1.81414   9.33533 123.61191  1      178
siesta:      5.51819   1.92723 126.23107  1      179
siesta:     12.92630   9.33533 126.23107  1      180
siesta:     12.92630   1.92723 126.23107  1      181
siesta:      5.51819   9.33533 126.23107  1      182
siesta:     12.92630   5.63128 128.85023  1      183
siesta:      5.51819  13.03939 128.85023  1      184
siesta:      5.51819   5.63128 128.85023  1      185
siesta:     12.92630  13.03939 128.85023  1      186
siesta:      1.81414   5.63128 131.46939  1      187
siesta:      9.22224  13.03939 131.46939  1      188
siesta:      9.22224   5.63128 131.46939  1      189
siesta:      1.81414  13.03939 131.46939  1      190
siesta:      1.81414   1.92723 134.08855  1      191
siesta:      9.22224   9.33533 134.08855  1      192
siesta:      9.22224   1.92723 134.08855  1      193
siesta:      1.81414   9.33533 134.08855  1      194
siesta:      5.51819   1.92723 136.70772  1      195
siesta:     12.92630   9.33533 136.70772  1      196
siesta:     12.92630   1.92723 136.70772  1      197
siesta:      5.51819   9.33533 136.70772  1      198
siesta:     12.92630   5.63128 139.32688  1      199
siesta:      5.51819  13.03939 139.32688  1      200
siesta:      5.51819   5.63128 139.32688  1      201
siesta:     12.92630  13.03939 139.32688  1      202
siesta:      1.81414   5.63128 141.94604  1      203
siesta:      9.22224  13.03939 141.94604  1      204
siesta:      9.22224   5.63128 141.94604  1      205
siesta:      1.81414  13.03939 141.94604  1      206
siesta:      1.81414   1.92723 144.56520  1      207
siesta:      9.22224   9.33533 144.56520  1      208
siesta:      9.22224   1.92723 144.56520  1      209
siesta:      1.81414   9.33533 144.56520  1      210
siesta:      5.51819   1.92723 147.18436  1      211
siesta:     12.92630   9.33533 147.18436  1      212
siesta:     12.92630   1.92723 147.18436  1      213
siesta:      5.51819   9.33533 147.18436  1      214
siesta:     12.92630   5.63128 149.80352  1      215
siesta:      5.51819  13.03939 149.80352  1      216
siesta:      5.51819   5.63128 149.80352  1      217
siesta:     12.92630  13.03939 149.80352  1      218

siesta: System type = slab      

initatomlists: Number of atoms, orbitals, and projectors:    218  1962  3488

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:   944.000000
Total ionic charge:   944.000000

* ProcessorY, Blocksize:    2  24


* Orbital distribution balance (max,min):   264   240

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     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:   1962  17658  31392
 
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                            = 0.944E+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                          = 187 -- 218
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
     [ 187 -- 218 ]
   -- (154): Device
     [ 33 -- 186 ]
 
  <sparsity:Left.TSHS
    nrows_g=288 nrows=288 sparsity=4.4209 nnzs=366688, refcount: 3>
  <sparsity:(TM [--,--, 0] of: Left.TSHS)
    nrows_g=288 nrows=288 sparsity=3.1194 nnzs=258736, refcount: 3>
  <sparsity:(TM [--,--,-1] of: Left.TSHS)
    nrows_g=288 nrows=288 sparsity=.6508 nnzs=53976, 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:    288 /    288
 Total self-energy calculations: 1122
 Saving surface Green functions in: siesta.TSGFLeft
 Estimated file size:   1475.719 MB
 Lopez Sancho, Lopez Sancho & Rubio recursive surface self-energy calculation...
 Lopez Sancho, Lopez Sancho & Rubio: Mean/std iterations:     3.5775 /     0.5756
 Lopez Sancho, Lopez Sancho & Rubio: Min/Max iterations :          3 /          5
Done creating 'siesta.TSGFLeft'.

  <sparsity:Right.TSHS
    nrows_g=288 nrows=288 sparsity=4.4209 nnzs=366688, refcount: 3>
  <sparsity:(TM [--,--, 0] of: Right.TSHS)
    nrows_g=288 nrows=288 sparsity=3.1194 nnzs=258736, refcount: 3>
  <sparsity:(TM [--,--, 1] of: Right.TSHS)
    nrows_g=288 nrows=288 sparsity=.6508 nnzs=53976, 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:    288 /    288
 Total self-energy calculations: 1122
 Saving surface Green functions in: siesta.TSGFRight
 Estimated file size:   1475.719 MB
 Lopez Sancho, Lopez Sancho & Rubio recursive surface self-energy calculation...
 Lopez Sancho, Lopez Sancho & Rubio: Mean/std iterations:     3.5775 /     0.5756
 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:   1962  17658  31392

outcell: Unit cell vectors (Ang):
        7.840400    0.000000    0.000000
        0.000000    7.840400    0.000000
        0.000000    0.000000   89.273125

outcell: Cell vector modules (Ang)   :    7.840400    7.840400   89.273125
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :   5487.7861
<dSpData1D:S at geom step 0
  <sparsity:sparsity for geom step 0
    nrows_g=1962 nrows=264 sparsity=.0658 nnzs=253400, refcount: 7>
  <dData1D:(new from dSpData1D) n=253400, 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=1962 nrows=264 sparsity=.0658 nnzs=253400, refcount: 8>
  <dData2D:DM n=253400 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:     448     249
New grid distribution:   1
           1       1:   24    1:   12    1:   68
           2       1:   24    1:   12   69:  136
           3       1:   24    1:   12  137:  203
           4       1:   24    1:   12  204:  270
           5       1:   24   13:   24    1:   68
           6       1:   24   13:   24   69:  136
           7       1:   24   13:   24  137:  203
           8       1:   24   13:   24  204:  270

InitMesh: MESH =    48 x    48 x   540 =     1244160
InitMesh: (bp) =    24 x    24 x   270 =      155520
InitMesh: Mesh cutoff (required, used) =   100.000   101.122 Ry
ExtMesh (bp) on 0 =    68 x    56 x   112 =      426496
New grid distribution:   2
           1       1:   24    1:   24   79:  101
           2       1:   24    1:   24  102:  135
           3       1:   24    1:   24  170:  193
           4       1:   24    1:   24  217:  270
           5       1:   24    1:   24    1:   54
           6       1:   24    1:   24   55:   78
           7       1:   24    1:   24  136:  169
           8       1:   24    1:   24  194:  216
New grid distribution:   3
           1       1:   24    1:   24    1:   50
           2       1:   24    1:   24   79:  107
           3       1:   24    1:   24  108:  135
           4       1:   24    1:   24  193:  221
           5       1:   24    1:   24  165:  192
           6       1:   24    1:   24   51:   78
           7       1:   24    1:   24  136:  164
           8       1:   24    1:   24  222:  270
Setting up quadratic distribution...
ExtMesh (bp) on 0 =    68 x    68 x    67 =      309808
PhiOnMesh: Number of (b)points on node 0 =                13248
PhiOnMesh: nlist on node 0 =               897066
ts-Vha: -0.32159E-04 eV

stepf: Fermi-Dirac step function
ts-Vha:  0.96706E+01 eV

siesta: Program's energy decomposition (eV):
siesta: Ebs     =    -21353.043207
siesta: Eions   =     56130.138339
siesta: Ena     =     12509.474087
siesta: Ekin    =     18517.742082
siesta: Enl     =      -918.244955
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       614.663039
siesta: DUscf   =        89.446004
siesta: DUext   =         0.000000
siesta: Exc     =    -14152.966061
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -39528.637168
siesta: Etot    =    -39470.024142
siesta: FreeEng =    -39470.075123

        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
   scf:    1   -39528.637168   -39470.024142   -39470.075123  1.640534 -4.171289 17.614182
timer: Routine,Calls,Time,% = IterSCF        1     240.553  55.57
ts-Vha:  0.28908E+01 eV
   scf:    2   -39477.789411   -39475.038120   -39475.079874  0.019054 -4.221158  5.224187
ts-Vha:  0.13633E+01 eV
   scf:    3   -39478.111068   -39476.641759   -39476.680706  0.006372 -4.244200  3.707432
ts-Vha: -0.10405E+01 eV
   scf:    4   -39488.751843   -39483.251406   -39483.291059  0.031219 -4.334258  5.351111
ts-Vha: -0.12037E+01 eV
   scf:    5   -39485.926299   -39484.624627   -39484.664731  0.008026 -4.350572  5.060197
ts-Vha:  0.61427E+00 eV
   scf:    6   -39493.262883   -39489.293726   -39489.337130  0.031345 -4.378017  2.288561
ts-Vha:  0.40095E+01 eV
   scf:    7   -39490.896064   -39490.444069   -39490.493084  0.016715 -4.376259  8.843080
ts-Vha:  0.70236E+00 eV
   scf:    8   -39491.910470   -39491.492766   -39491.535646  0.006805 -4.392849  1.617344
ts-Vha: -0.85461E+01 eV
   scf:    9   -39482.008304   -39489.410526   -39489.459779  0.033725 -4.530892 19.232775
ts-Vha: -0.57892E+02 eV
   scf:   10   -39014.813431   -39314.864138   -39314.967671  0.115810 -4.735473120.027987
ts-Vha: -0.55998E+02 eV
   scf:   11   -39338.180708   -39326.702668   -39326.802564  0.006374 -4.734303115.307471
ts-Vha: -0.25973E+02 eV
   scf:   12   -39540.227383   -39456.666403   -39456.732691  0.065616 -4.627618 55.242371
ts-Vha:  0.89553E+01 eV
   scf:   13   -39458.290296   -39489.514182   -39489.574252  0.074917 -4.502848 18.318511
ts-Vha:  0.11282E+02 eV
   scf:   14   -39484.272361   -39487.040174   -39487.104090  0.004245 -4.496735 22.958906
ts-Vha:  0.11785E+03 eV
   scf:   15   -37392.740272   -38745.642822   -38745.711788  0.184831 -3.860504248.573958
ts-Vha:  0.38666E+03 eV
   scf:   16   -18665.649778   -30853.280053   -30853.434078  0.774459 -2.147888836.766439
ts-Vha: -0.30496E+01 eV
   scf:   17   -39414.286624   -39493.405155   -39493.451325  0.978675 -4.521540  7.085662
ts-Vha:  0.59419E+00 eV
   scf:   18   -39493.806596   -39493.996486   -39494.044934  0.005174 -4.517336  1.880719
ts-Vha:  0.11713E+03 eV
   scf:   19   -37250.579683   -38741.701458   -38741.762078  0.199423 -3.992102250.053928
ts-Vha: -0.22213E+02 eV
   scf:   20   -39153.833746   -39467.940347   -39468.010378  0.257347 -4.691876 45.283480
ts-Vha: -0.13315E+01 eV
   scf:   21   -39497.384548   -39493.920599   -39493.968868  0.047359 -4.591643  2.891929
ts-Vha:  0.12920E+02 eV
   scf:   22   -39463.816852   -39484.315229   -39484.380845  0.025632 -4.559423 28.513143
ts-Vha:  0.89503E+02 eV
   scf:   23   -38330.041566   -39062.665669   -39062.729293  0.150708 -4.251683187.741216
ts-Vha: -0.10942E+01 eV
   scf:   24   -39489.701035   -39493.979042   -39494.027630  0.175759 -4.597968  2.440700
ts-Vha:  0.10679E+02 eV
   scf:   25   -39474.019344   -39487.643570   -39487.704783  0.022666 -4.560210 23.119657
ts-Vha:  0.65509E+01 eV
   scf:   26   -39494.722946   -39491.647497   -39491.705281  0.007176 -4.569624 14.386845
ts-Vha:  0.96911E+01 eV
   scf:   27   -39486.240785   -39489.195530   -39489.255052  0.009240 -4.534325 20.561550
ts-Vha: -0.22925E+01 eV
   scf:   28   -39490.957573   -39493.898450   -39493.947712  0.026597 -4.616590  5.465961
ts-Vha:  0.12666E+02 eV
   scf:   29   -39465.497273   -39485.626763   -39485.692785  0.028651 -4.558237 27.419545
ts-Vha:  0.99035E+02 eV
   scf:   30   -38016.975423   -38955.531686   -38955.595876  0.160251 -4.235010214.419288
ts-Vha:  0.14677E+02 eV
   scf:   31   -39620.247570   -39482.596485   -39482.666195  0.157172 -4.558467 31.724566
ts-Vha:  0.11305E+01 eV
   scf:   32   -39495.910167   -39494.178446   -39494.230995  0.025727 -4.608398  2.721213
ts-Vha:  0.63037E+02 eV
   scf:   33   -38863.475632   -39280.946752   -39281.018903  0.115591 -4.434639134.229668
ts-Vha:  0.65416E+02 eV
   scf:   34   -39247.533352   -39264.394613   -39264.464618  0.005096 -4.426201139.314132
ts-Vha:  0.12392E+02 eV
   scf:   35   -39557.666416   -39485.978239   -39486.044836  0.099823 -4.576531 26.783974
ts-Vha:  0.92722E+00 eV
   scf:   36   -39495.125090   -39494.228491   -39494.279548  0.018441 -4.600707  2.016481
ts-Vha:  0.33474E+01 eV
   scf:   37   -39492.765123   -39493.668524   -39493.722634  0.005626 -4.587603  7.422117
ts-Vha:  0.18743E+01 eV
   scf:   38   -39494.363367   -39494.075197   -39494.128257  0.004652 -4.601954  4.190887
ts-Vha: -0.32562E-01 eV
   scf:   39   -39494.214003   -39494.256641   -39494.305495  0.003573 -4.599514  1.248153
ts-Vha: -0.41360E+00 eV
   scf:   40   -39494.201060   -39494.232867   -39494.281422  0.000663 -4.600396  2.056561
ts-Vha:  0.15071E+01 eV
   scf:   41   -39493.875886   -39494.158340   -39494.210420  0.003023 -4.594800  3.261500
ts-Vha:  0.94151E-01 eV
   scf:   42   -39494.244999   -39494.259245   -39494.308436  0.002702 -4.601641  1.005849
ts-Vha:  0.78996E+00 eV
   scf:   43   -39494.196727   -39494.241392   -39494.292022  0.001268 -4.598286  1.733862
ts-Vha: -0.39981E+00 eV
   scf:   44   -39494.159769   -39494.240056   -39494.288349  0.004500 -4.590761  1.808944
ts-Vha: -0.22686E-01 eV
   scf:   45   -39494.279505   -39494.265090   -39494.313865  0.001585 -4.600315  0.984028
ts-Vha:  0.12968E+00 eV
   scf:   46   -39494.269854   -39494.268100   -39494.317121  0.000254 -4.599844  0.719848
ts-Vha:  0.13499E+00 eV
   scf:   47   -39494.268064   -39494.268083   -39494.317109  0.000039 -4.599928  0.709683
ts-Vha:  0.15525E+01 eV
   scf:   48   -39493.940837   -39494.160986   -39494.212751  0.003192 -4.595881  3.306046
ts-Vha:  0.14564E+01 eV
   scf:   49   -39494.195967   -39494.178816   -39494.230287  0.000533 -4.594344  3.066237
ts-Vha:  0.12682E+01 eV
   scf:   50   -39494.238655   -39494.209996   -39494.260846  0.000968 -4.592008  2.597131
ts-Vha:  0.14267E+01 eV
   scf:   51   -39494.159380   -39494.185539   -39494.236950  0.000912 -4.593828  2.971356
ts-Vha:  0.12776E+01 eV
   scf:   52   -39494.229338   -39494.208248   -39494.259079  0.000983 -4.592070  2.613134
ts-Vha:  0.14544E+01 eV
   scf:   53   -39494.168974   -39494.189843   -39494.240679  0.001241 -4.584903  3.000533
ts-Vha:  0.14266E+01 eV
   scf:   54   -39494.196066   -39494.193068   -39494.243941  0.000401 -4.586782  2.914730
ts-Vha:  0.12398E+01 eV
   scf:   55   -39494.236654   -39494.216062   -39494.266482  0.000661 -4.588596  2.470566
ts-Vha:  0.40907E+00 eV
   scf:   56   -39494.286918   -39494.272953   -39494.320605  0.002987 -4.585135  0.505923
ts-Vha:  0.80964E+00 eV
   scf:   57   -39494.228373   -39494.257873   -39494.307526  0.003222 -4.592049  1.566724
ts-Vha:  0.50397E+00 eV
   scf:   58   -39494.253062   -39494.262370   -39494.310221  0.003132 -4.586976  0.706220
ts-Vha:  0.48610E+00 eV
   scf:   59   -39494.261706   -39494.262069   -39494.309865  0.000317 -4.588602  0.665026
ts-Vha:  0.41798E+00 eV
   scf:   60   -39494.267518   -39494.265018   -39494.312558  0.000694 -4.584731  0.507045
ts-Vha:  0.37985E+00 eV
   scf:   61   -39494.262649   -39494.263911   -39494.311241  0.000394 -4.584539  0.423422
ts-Vha:  0.38902E+00 eV
   scf:   62   -39494.271287   -39494.267710   -39494.315089  0.000631 -4.582860  0.440653
ts-Vha:  0.41583E+00 eV
   scf:   63   -39494.269746   -39494.268775   -39494.316250  0.000168 -4.583188  0.507524
ts-Vha:  0.34584E+00 eV
   scf:   64   -39494.261893   -39494.265584   -39494.312856  0.000469 -4.583875  0.344964
ts-Vha:  0.53721E+00 eV
   scf:   65   -39494.258613   -39494.263416   -39494.311320  0.000915 -4.584258  0.790159
ts-Vha:  0.23597E+00 eV
   scf:   66   -39494.305799   -39494.289200   -39494.336677  0.002056 -4.594577  0.099285
ts-Vha:  0.24108E+00 eV
   scf:   67   -39494.295916   -39494.293037   -39494.341081  0.001676 -4.601775  0.087358
ts-Vha:  0.27269E+00 eV
   scf:   68   -39494.294733   -39494.293940   -39494.342089  0.000252 -4.603576  0.060461
ts-Vha:  0.27168E+00 eV
   scf:   69   -39494.294292   -39494.294121   -39494.342281  0.000073 -4.604124  0.052641
ts-Vha:  0.18659E+00 eV
   scf:   70   -39494.299386   -39494.297361   -39494.345125  0.001029 -4.600756  0.203744
ts-Vha:  0.26044E+00 eV
   scf:   71   -39494.298374   -39494.298104   -39494.346048  0.000378 -4.600267  0.028292
ts-Vha:  0.27334E+00 eV
   scf:   72   -39494.298854   -39494.298491   -39494.346420  0.000157 -4.600619  0.050573
ts-Vha:  0.26567E+00 eV
   scf:   73   -39494.298955   -39494.298727   -39494.346620  0.000073 -4.601024  0.031253
ts-Vha:  0.23442E+00 eV
   scf:   74   -39494.299510   -39494.299165   -39494.346923  0.000267 -4.600937  0.086024
ts-Vha:  0.25227E+00 eV
   scf:   75   -39494.299857   -39494.299536   -39494.347299  0.000211 -4.601088  0.041190
ts-Vha:  0.26420E+00 eV
   scf:   76   -39494.300160   -39494.299874   -39494.347646  0.000269 -4.602423  0.012267
ts-Vha:  0.26405E+00 eV
   scf:   77   -39494.300043   -39494.299964   -39494.347697  0.000133 -4.602598  0.010787
ts-Vha:  0.26360E+00 eV
   scf:   78   -39494.300035   -39494.300001   -39494.347740  0.000056 -4.603050  0.010251
ts-Vha:  0.26497E+00 eV
   scf:   79   -39494.299912   -39494.299979   -39494.347798  0.000283 -4.604979  0.010043
ts-Vha:  0.26309E+00 eV
   scf:   80   -39494.300033   -39494.300007   -39494.347813  0.000077 -4.605350  0.007887
ts-Vha:  0.26426E+00 eV
   scf:   81   -39494.300069   -39494.300040   -39494.347824  0.000073 -4.605174  0.006478
ts-Vha:  0.26408E+00 eV
   scf:   82   -39494.300064   -39494.300057   -39494.347815  0.000114 -4.604803  0.005824
ts-Vha:  0.26456E+00 eV
   scf:   83   -39494.300069   -39494.300063   -39494.347819  0.000023 -4.604878  0.004929
ts-Vha:  0.26439E+00 eV
   scf:   84   -39494.300073   -39494.300068   -39494.347825  0.000029 -4.604964  0.005006
ts-Vha:  0.26427E+00 eV
   scf:   85   -39494.300028   -39494.300050   -39494.347838  0.000084 -4.605241  0.003623
ts-Vha:  0.26410E+00 eV
   scf:   86   -39494.300054   -39494.300052   -39494.347840  0.000028 -4.605141  0.003286
ts-Vha:  0.26407E+00 eV
   scf:   87   -39494.300057   -39494.300055   -39494.347841  0.000008 -4.605114  0.003084
ts-Vha:  0.26394E+00 eV
   scf:   88   -39494.300069   -39494.300063   -39494.347845  0.000047 -4.605130  0.002617
ts-Vha:  0.26396E+00 eV
   scf:   89   -39494.300060   -39494.300061   -39494.347846  0.000010 -4.605196  0.002342
ts-Vha:  0.26402E+00 eV
   scf:   90   -39494.300048   -39494.300055   -39494.347847  0.000035 -4.605482  0.001762
ts-Vha:  0.26403E+00 eV
   scf:   91   -39494.300056   -39494.300056   -39494.347848  0.000007 -4.605524  0.001624
ts-Vha:  0.26396E+00 eV
   scf:   92   -39494.300071   -39494.300064   -39494.347849  0.000042 -4.605542  0.001083
ts-Vha:  0.26399E+00 eV
   scf:   93   -39494.300065   -39494.300064   -39494.347849  0.000003 -4.605539  0.001000
ts-Vha:  0.26389E+00 eV
   scf:   94   -39494.300073   -39494.300069   -39494.347850  0.000030 -4.605398  0.000700

SCF Convergence by DM+H criterion
max |DM_out - DM_in|         :     0.0000301344
max |H_out - H_in|      (eV) :     0.0007000310
SCF cycle converged after 94 iterations

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

ts-Vha:  0.26389E+00 eV

transiesta: created H and S sparsity pattern:
  <sparsity:(M of: G ((UC of: T T T sparsity for geom step 0)))
    nrows_g=1962 nrows=1962 sparsity=.1580 nnzs=608366, 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 (10): 
  [ 73, 215, [216] * 2, 180, 234, 252, [216] * 2, 144 ]
transiesta: Matrix elements in % of full matrix:  30.43234 %

transiesta: mem of electrodes (static):                     2.53MB
transiesta: mem of global update arrays (static):          27.85MB
transiesta: mem of tri-diagonal matrices:                  35.75MB
transiesta: Total memory usage:                            66.13MB

transiesta: Charge distribution, target =    944.00000
Total charge                  [Q]  :    944.00000
Device                        [D]  :    681.56834
Left                          [E1] :    124.79230
Left                 / device [C1] :      6.42348
Right                         [E2] :    124.79289
Right                / device [C2] :      6.42300
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:   680.519   124.792     6.111   124.793     6.112 -.167E+01
ts-Vha:  0.27565E+01 eV

siesta: Program's energy decomposition (eV):
siesta: Ebs     =    -12157.170280
siesta: Eions   =     56130.138339
siesta: Ena     =     12509.474087
siesta: Ekin    =     17951.944421
siesta: Enl     =      -638.265241
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       812.392805
siesta: DUscf   =        57.319665
siesta: DUext   =         0.000000
siesta: Exc     =    -14035.611245
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -39440.291693
siesta: Etot    =    -39472.883847
siesta: FreeEng =    -39472.883847
ts: E-dN      =         0.000000
ts: Band Stru =     -8263.132165
ts: Kinetic   =     15580.368118
ts: Ion-elec  =  -1490829.711797
ts: Eharris   =    -42825.011139
ts: Etot      =    -42857.603292
ts: FreeEng   =    -42857.603292

        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
ts-scf:    1   -42825.011139   -42857.603292   -42857.603292  0.052235 -4.605398 10.559519
timer: Routine,Calls,Time,% = TS             1     157.799   0.69
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   680.947   124.792     6.248   124.793     6.247 -.972E+00
ts-Vha:  0.22002E+01 eV
ts-scf:    2   -42879.678076   -42868.624122   -42868.624122  0.022050 -4.605398  6.032796
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   681.439   124.792     6.384   124.793     6.384 -.208E+00
ts-Vha:  0.14946E+01 eV
ts-scf:    3   -42885.025654   -42877.109396   -42877.109396  0.024739 -4.605398  2.240404
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   681.737   124.792     6.451   124.793     6.450 0.223E+00
ts-Vha:  0.28729E+00 eV
ts-scf:    4   -42884.003195   -42880.627493   -42880.627493  0.013951 -4.605398  1.768309
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   681.590   124.792     6.414   124.793     6.413 0.201E-02
ts-Vha:  0.36936E+00 eV
ts-scf:    5   -42876.916240   -42878.900423   -42878.900423  0.007624 -4.605398  0.296064
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   681.559   124.792     6.406   124.793     6.406 -.443E-01
ts-Vha:  0.42226E+00 eV
ts-scf:    6   -42878.071469   -42878.498595   -42878.498595  0.001567 -4.605398  0.033558
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   681.483   124.792     6.388   124.793     6.388 -.155E+00
ts-Vha:  0.55463E+00 eV
ts-scf:    7   -42876.391636   -42877.492373   -42877.492373  0.003922 -4.605398  0.759319
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   681.561   124.792     6.408   124.793     6.408 -.375E-01
ts-Vha:  0.35468E+00 eV
ts-scf:    8   -42879.656088   -42878.568317   -42878.568317  0.003780 -4.605398  0.178213
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   681.547   124.792     6.406   124.793     6.406 -.563E-01
ts-Vha:  0.42948E+00 eV
ts-scf:    9   -42878.251122   -42878.413952   -42878.413952  0.000651 -4.605398  0.105281
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   681.554   124.792     6.410   124.793     6.410 -.414E-01
ts-Vha:  0.43129E+00 eV
ts-scf:   10   -42878.719369   -42878.563888   -42878.563888  0.000360 -4.605398  0.032296
mix: Pulay -- inversion failed, > SVD [rank/size] 7 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   681.558   124.792     6.411   124.793     6.411 -.351E-01
ts-Vha:  0.41302E+00 eV
ts-scf:   11   -42878.672469   -42878.616919   -42878.616919  0.000213 -4.605398  0.037135
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   681.551   124.792     6.409   124.793     6.409 -.449E-01
ts-Vha:  0.42231E+00 eV
ts-scf:   12   -42878.441803   -42878.531551   -42878.531551  0.000341 -4.605398  0.027887
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   681.551   124.792     6.409   124.793     6.409 -.454E-01
ts-Vha:  0.42399E+00 eV
ts-scf:   13   -42878.523019   -42878.527387   -42878.527387  0.000024 -4.605398  0.033063
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   681.554   124.792     6.410   124.793     6.410 -.411E-01
ts-Vha:  0.41987E+00 eV
ts-scf:   14   -42878.605838   -42878.565751   -42878.565751  0.000146 -4.605398  0.003033
mix: Pulay -- inversion failed, > SVD [rank/size] 8 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   681.554   124.792     6.410   124.793     6.410 -.407E-01
ts-Vha:  0.41931E+00 eV
ts-scf:   15   -42878.573590   -42878.569581   -42878.569581  0.000015 -4.605398  0.000238

SCF Convergence by DM+H+dQ criterion
max |DM_out - DM_in|         :     0.0000148730
max |H_out - H_in|      (eV) :     0.0002375709
     Q(TS) - Q(dev)          :    -0.0406991465
SCF cycle converged after 15 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:     448     249
ts-Vha:  0.41931E+00 eV

siesta: E_KS(eV) =           -39493.8501

siesta: E_KS - E_eggbox =    -39493.8501

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot  -36.653900   40.010433  -15.225553
----------------------------------------
   Max    7.935235
   Res    1.891254    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    7.935235    constrained

Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar):      492.20      494.82      494.09        3.07        2.46       -9.54
(Free)E + p*V (eV/cell)   -41184.8798
Target enthalpy (eV/cell)   -39493.8501

transiesta: Charge distribution, target =    944.00000
Total charge                  [Q]  :    943.95930
Device                        [D]  :    681.55383
Left                          [E1] :    124.79230
Left                 / device [C1] :      6.41030
Right                         [E2] :    124.79289
Right                / device [C2] :      6.40998
Other                         [O]  :      0.00000
Excess charge                [dQ]  : -4.06991E-02


siesta: Program's energy decomposition (eV):
siesta: Ebs     =    -10433.764175
siesta: Eions   =     56130.138339
siesta: Ena     =     12509.474087
siesta: Ekin    =     17967.792241
siesta: Enl     =      -632.075595
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       793.774015
siesta: DUscf   =        50.163553
siesta: DUext   =         0.000000
siesta: Exc     =    -14052.840098
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -39493.854145
siesta: Etot    =    -39493.850135
siesta: FreeEng =    -39493.850135
ts: E-dN      =         0.000000
ts: Band Stru =     -8052.792714
ts: Kinetic   =     15596.215938
ts: Ion-elec  =  -1492603.209837
ts: Eharris   =    -42878.573590
ts: Etot      =    -42878.569581
ts: FreeEng   =    -42878.569581

siesta: Final energy (eV):
siesta:  Band Struct. =  -10433.764175
siesta:       Kinetic =   17967.792241
siesta:       Hartree =  737788.669262
siesta:       Edftu   =       0.000000
siesta:       Eso     =       0.000000
siesta:    Ext. field =       0.000000
siesta:   Exch.-corr. =  -14052.840098
siesta:  Ion-electron =-1491590.066695
siesta:       Ion-ion =  710392.595154
siesta:       Ekinion =       0.000000
siesta:         Total =  -39493.850135
ts:         E-dN  =       0.000000
ts:     Band Stru =   -8052.792714
ts:       Kinetic =   15596.215938
ts:      Ion-elec =-1492603.209837
ts:         Total =  -42878.569581
siesta:         Fermi =      -4.605398

siesta: Atomic forces (eV/Ang):
siesta:      1    0.003649    0.049196    6.419381
siesta:      2    0.003659    0.049196    6.419382
siesta:      3    0.003647    0.049189    6.419378
siesta:      4    0.003637    0.049189    6.419379
siesta:      5    0.004076    0.001215   -0.209552
siesta:      6    0.004076    0.001210   -0.209554
siesta:      7    0.004078    0.001212   -0.209539
siesta:      8    0.004077    0.001218   -0.209535
siesta:      9    0.000155   -0.008020   -0.132450
siesta:     10    0.000153   -0.008030   -0.132455
siesta:     11    0.000161   -0.008077   -0.132457
siesta:     12    0.000162   -0.008074   -0.132450
siesta:     13   -0.003448   -0.015798   -0.159871
siesta:     14   -0.003434   -0.015808   -0.159873
siesta:     15   -0.003420   -0.015791   -0.159883
siesta:     16   -0.003434   -0.015785   -0.159877
siesta:     17    0.002347   -0.000879    0.000189
siesta:     18    0.002372   -0.000865    0.000162
siesta:     19    0.002192   -0.000815    0.000198
siesta:     20    0.002167   -0.000815    0.000191
siesta:     21    0.003927   -0.008701    0.007638
siesta:     22    0.003901   -0.008707    0.007669
siesta:     23    0.004046   -0.008676    0.007785
siesta:     24    0.004073   -0.008669    0.007826
siesta:     25    0.001466    0.000672   -0.000943
siesta:     26    0.002517    0.000652    0.000811
siesta:     27    0.002640   -0.000270    0.000455
siesta:     28    0.001588   -0.000268   -0.000528
siesta:     29    0.004993    0.003716   -0.020649
siesta:     30    0.004299    0.000573   -0.022559
siesta:     31    0.004390    0.003874   -0.020755
siesta:     32    0.005085    0.000748   -0.022945
siesta:     33    0.009076   -0.007346    0.054607
siesta:     34    0.007937   -0.009868    0.050652
siesta:     35    0.005778   -0.006770    0.053556
siesta:     36    0.006919   -0.009303    0.052226
siesta:     37    0.007912   -0.003027    0.006077
siesta:     38    0.007902   -0.002737    0.005818
siesta:     39    0.010303   -0.003959    0.008375
siesta:     40    0.010315   -0.003655    0.007996
siesta:     41    0.000398    0.001405    0.016021
siesta:     42    0.000321    0.001208    0.016124
siesta:     43   -0.000846   -0.012760    0.024833
siesta:     44   -0.000788   -0.012960    0.024921
siesta:     45    0.022097    0.021429    0.131237
siesta:     46    0.022076    0.021579    0.131230
siesta:     47    0.038373    0.011050    0.134696
siesta:     48    0.038412    0.011197    0.134663
siesta:     49   -0.008161    0.026040    0.015007
siesta:     50   -0.008180    0.026104    0.014981
siesta:     51   -0.020578    0.022905    0.006421
siesta:     52   -0.020559    0.022971    0.006378
siesta:     53    0.024606   -0.041011    0.027846
siesta:     54    0.024598   -0.041081    0.027843
siesta:     55    0.014850   -0.018911   -0.030029
siesta:     56    0.014859   -0.018952   -0.030023
siesta:     57   -0.029713    0.015554    0.028413
siesta:     58   -0.029689    0.015564    0.028403
siesta:     59   -0.002319    0.053877   -0.007196
siesta:     60   -0.002312    0.053916   -0.007201
siesta:     61    0.009997   -0.023374    0.026074
siesta:     62    0.009972   -0.023384    0.026083
siesta:     63    0.033968   -0.037687   -0.029530
siesta:     64    0.033963   -0.037696   -0.029526
siesta:     65    0.113084    0.054551    0.001732
siesta:     66    0.113095    0.054551    0.001737
siesta:     67   -0.147321    0.017583   -0.010465
siesta:     68   -0.147289    0.017578   -0.010458
siesta:     69    0.033538   -0.086554    0.261172
siesta:     70    0.033512   -0.086556    0.261170
siesta:     71    0.002423    0.016674   -0.171283
siesta:     72    0.002402    0.016702   -0.171289
siesta:     73   -0.101407   -0.156645    0.055850
siesta:     74   -0.101403   -0.156657    0.055846
siesta:     75    0.079994    0.233972   -0.101181
siesta:     76    0.080002    0.233991   -0.101179
siesta:     77   -0.001704    0.010418   -1.378269
siesta:     78   -0.001722    0.010418   -1.378264
siesta:     79    0.079044   -0.074377   -1.565386
siesta:     80    0.079047   -0.074359   -1.565381
siesta:     81   -2.951958   -0.228450    5.947106
siesta:     82   -2.951960   -0.228411    5.947119
siesta:     83    3.021420    0.571365    5.983512
siesta:     84    3.021400    0.571398    5.983518
siesta:     85   -4.330164   -4.117248   -1.722086
siesta:     86   -4.330023   -4.117269   -1.722078
siesta:     87    5.772702   -3.883086   -0.807899
siesta:     88    5.772502   -3.883101   -0.807915
siesta:     89    1.464225    2.718915   -7.717453
siesta:     90    1.464129    2.718934   -7.717461
siesta:     91   -0.262839    0.052036   -0.452040
siesta:     92   -0.262828    0.052112   -0.452036
siesta:     93   -6.535471    2.063083   -2.190704
siesta:     94   -6.535466    2.063335   -2.190736
siesta:     95   -0.671657    4.109304    5.386831
siesta:     96   -0.671708    4.109297    5.386816
siesta:     97   -2.625892    5.618065    7.935235
siesta:     98   -2.626092    5.618044    7.935233
siesta:     99    0.592862    0.362809   -0.432015
siesta:    100    0.592877    0.362811   -0.432026
siesta:    101   -0.446335   -0.301544    0.318458
siesta:    102   -0.446318   -0.301533    0.318452
siesta:    103   -1.857246    5.413805   -6.952098
siesta:    104   -1.857484    5.413743   -6.952093
siesta:    105    0.145425    0.022917   -5.412917
siesta:    106    0.145431    0.023073   -5.412911
siesta:    107   -2.893595   -0.813116   -0.410394
siesta:    108   -2.893596   -0.812928   -0.410385
siesta:    109   -0.311734    0.322422    0.085002
siesta:    110   -0.311751    0.322353    0.085005
siesta:    111   -5.827931    0.301803   -1.042471
siesta:    112   -5.827986    0.301812   -1.042477
siesta:    113    3.025040    2.184335   -2.393779
siesta:    114    3.025230    2.184310   -2.393788
siesta:    115   -5.786634    0.163732    4.169295
siesta:    116   -5.786621    0.163993    4.169297
siesta:    117    0.314417    0.384917   -0.494122
siesta:    118    0.314474    0.384996   -0.494129
siesta:    119   -0.441592   -0.551423    0.322449
siesta:    120   -0.441658   -0.551419    0.322456
siesta:    121   -1.793585    5.678984    1.031357
siesta:    122   -1.793582    5.678892    1.031374
siesta:    123   -2.818795    1.134059   -3.651068
siesta:    124   -2.818810    1.134070   -3.651068
siesta:    125    0.085433    2.197015   -2.293739
siesta:    126    0.085625    2.197023   -2.293755
siesta:    127   -0.156355    0.305413    0.515304
siesta:    128   -0.156370    0.305328    0.515279
siesta:    129   -2.322886   -2.165756    5.882176
siesta:    130   -2.322886   -2.165760    5.882167
siesta:    131    5.438806   -3.754294   -3.497227
siesta:    132    5.438805   -3.754055   -3.497209
siesta:    133    3.822994    3.010208    6.195605
siesta:    134    3.822994    3.010230    6.195600
siesta:    135   -0.315000   -3.303941   -5.935800
siesta:    136   -0.315007   -3.303949   -5.935789
siesta:    137    0.048343    2.883960   -5.887371
siesta:    138    0.048334    2.883992   -5.887362
siesta:    139    0.111413   -0.102183    1.509826
siesta:    140    0.111435   -0.102170    1.509824
siesta:    141   -0.081902   -0.035285    1.442084
siesta:    142   -0.081906   -0.035283    1.442083
siesta:    143   -0.176982   -0.019221    0.062394
siesta:    144   -0.176995   -0.019233    0.062400
siesta:    145    0.188282    0.049852   -0.028819
siesta:    146    0.188273    0.049832   -0.028789
siesta:    147    0.003686   -0.013767    0.156333
siesta:    148    0.003702   -0.013762    0.156337
siesta:    149    0.033295   -0.052231   -0.234584
siesta:    150    0.033295   -0.052237   -0.234582
siesta:    151   -0.005863    0.144000    0.006931
siesta:    152   -0.005853    0.143984    0.006923
siesta:    153   -0.029530   -0.115309   -0.047857
siesta:    154   -0.029508   -0.115308   -0.047851
siesta:    155    0.042642   -0.037078    0.001520
siesta:    156    0.042613   -0.037094    0.001520
siesta:    157    0.014972   -0.025870   -0.002489
siesta:    158    0.014971   -0.025852   -0.002496
siesta:    159   -0.031224    0.006564   -0.009557
siesta:    160   -0.031177    0.006552   -0.009566
siesta:    161   -0.006799    0.026485   -0.034513
siesta:    162   -0.006819    0.026446   -0.034504
siesta:    163    0.016124   -0.022834   -0.009594
siesta:    164    0.016149   -0.022829   -0.009601
siesta:    165    0.028296   -0.036443   -0.049945
siesta:    166    0.028239   -0.036423   -0.049952
siesta:    167   -0.036123   -0.021928   -0.145123
siesta:    168   -0.036175   -0.021930   -0.145094
siesta:    169   -0.036154   -0.033073   -0.160618
siesta:    170   -0.036104   -0.033092   -0.160638
siesta:    171    0.006509    0.002331   -0.004368
siesta:    172    0.006677    0.002351   -0.004397
siesta:    173    0.016396   -0.003499   -0.001973
siesta:    174    0.016228   -0.003464   -0.001960
siesta:    175    0.003705   -0.002686   -0.002058
siesta:    176    0.003513   -0.002599   -0.001971
siesta:    177   -0.009515   -0.002168   -0.000985
siesta:    178   -0.009326   -0.002094   -0.001108
siesta:    179    0.006259    0.000685    0.002497
siesta:    180    0.006548    0.000674    0.002238
siesta:    181    0.005650   -0.000275    0.000080
siesta:    182    0.005362   -0.000270    0.000472
siesta:    183   -0.003961   -0.015238   -0.041267
siesta:    184   -0.001459   -0.016390   -0.039983
siesta:    185   -0.001217   -0.017241   -0.038642
siesta:    186   -0.003728   -0.018375   -0.042595
siesta:    187    0.006716   -0.006523    0.021036
siesta:    188    0.003609   -0.007236    0.019163
siesta:    189    0.003552   -0.006891    0.019118
siesta:    190    0.006659   -0.007593    0.021311
siesta:    191    0.001350   -0.005690    0.004261
siesta:    192    0.001362   -0.006724    0.003269
siesta:    193    0.000508   -0.005628    0.004734
siesta:    194    0.000499   -0.006678    0.002966
siesta:    195    0.000674   -0.012473   -0.011150
siesta:    196    0.000674   -0.012492   -0.011125
siesta:    197    0.000604   -0.012545   -0.011270
siesta:    198    0.000604   -0.012552   -0.011299
siesta:    199    0.004850   -0.001466   -0.009835
siesta:    200    0.004844   -0.001456   -0.009841
siesta:    201    0.004869   -0.001649   -0.009817
siesta:    202    0.004875   -0.001622   -0.009842
siesta:    203    0.005194   -0.006889    0.160937
siesta:    204    0.005212   -0.006888    0.160940
siesta:    205    0.005200   -0.006930    0.160943
siesta:    206    0.005182   -0.006914    0.160941
siesta:    207    0.004234   -0.001567    0.128148
siesta:    208    0.004244   -0.001547    0.128153
siesta:    209    0.004201   -0.001558    0.128147
siesta:    210    0.004191   -0.001550    0.128149
siesta:    211    0.004379    0.003627    0.213808
siesta:    212    0.004380    0.003631    0.213803
siesta:    213    0.004377    0.003623    0.213785
siesta:    214    0.004377    0.003637    0.213788
siesta:    215   -0.012865   -0.016762   -6.417223
siesta:    216   -0.012865   -0.016761   -6.417224
siesta:    217   -0.012868   -0.016783   -6.417223
siesta:    218   -0.012868   -0.016772   -6.417228
siesta: ----------------------------------------
siesta:    Tot  -36.653900   40.010433  -15.225553

siesta: Stress tensor (static) (eV/Ang**3):
siesta:     0.307206   -0.006009    0.001609
siesta:    -0.005957    0.308842    0.001944
siesta:     0.001538    0.001916    0.308385

siesta: Cell volume =       5487.786127 Ang**3

siesta: Pressure (static):
siesta:                Solid            Molecule  Units
siesta:          -0.00335608         -0.00217754  Ry/Bohr**3
siesta:          -0.30814424         -0.19993468  eV/Ang**3
siesta:        -493.70684274       -320.33413366  kBar
(Free)E+ p_basis*V_orbitals  =      -39402.183922
(Free)Eharris+ p_basis*V_orbitals  =      -39402.187932

siesta: Electric dipole (a.u.)  =    0.000000    0.000000   -0.003700
siesta: Electric dipole (Debye) =    0.000000    0.000000   -0.009404
ts-Vha:  0.41931E+00 eV

dhscf: Vacuum level (max, mean) =    0.000067   -0.011354 eV

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   6:33:44
Job completed
