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  23:34:11

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

reinit: Reading from standard input
reinit: Dumped input in INPUT_TMP.79521
************************** 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:      1.80149   1.97881  18.89580  1        1
siesta:      9.20960   9.38691  18.89580  1        2
siesta:      9.20960   1.97881  18.89580  1        3
siesta:      1.80149   9.38691  18.89580  1        4
siesta:      5.50554   1.97881  21.51496  1        5
siesta:     12.91365   9.38691  21.51496  1        6
siesta:     12.91365   1.97881  21.51496  1        7
siesta:      5.50554   9.38691  21.51496  1        8
siesta:     12.91365   5.68286  24.13412  1        9
siesta:      5.50554  13.09097  24.13412  1       10
siesta:      5.50554   5.68286  24.13412  1       11
siesta:     12.91365  13.09097  24.13412  1       12
siesta:      1.80149   5.68286  26.75328  1       13
siesta:      9.20960  13.09097  26.75328  1       14
siesta:      9.20960   5.68286  26.75328  1       15
siesta:      1.80149  13.09097  26.75328  1       16
siesta:      1.81121   1.98209  29.39051  1       17
siesta:      9.21932   9.39019  29.39051  1       18
siesta:      9.22424   1.98371  29.39231  1       19
siesta:      1.81613   9.39182  29.39231  1       20
siesta:      5.52039   2.00078  32.02145  1       21
siesta:     12.92850   9.40889  32.02145  1       22
siesta:     12.92988   1.99640  32.03688  1       23
siesta:      5.52177   9.40450  32.03688  1       24
siesta:     12.94337   5.71699  34.66305  1       25
siesta:      5.53527  13.12509  34.66305  1       26
siesta:      5.52841   5.69809  34.67213  1       27
siesta:     12.93652  13.10620  34.67213  1       28
siesta:      9.24372   5.72325  37.30073  1       29
siesta:      1.83561  13.13136  37.30073  1       30
siesta:      1.82662   5.72654  37.31537  1       31
siesta:      9.23473  13.13465  37.31537  1       32
siesta:      1.81093   2.01914  39.94716  1       33
siesta:      9.21904   9.42724  39.94716  1       34
siesta:      9.28023   2.03523  39.95235  1       35
siesta:      1.87212   9.44334  39.95235  1       36
siesta:      5.54521   2.06034  42.52201  1       37
siesta:     12.95332   9.46845  42.52201  1       38
siesta:     12.96117   2.03703  42.65042  1       39
siesta:      5.55307   9.44514  42.65042  1       40
siesta:     12.98711   5.83154  45.20564  1       41
siesta:      5.57900  13.23965  45.20564  1       42
siesta:      5.53879   5.68573  45.24941  1       43
siesta:     12.94690  13.09384  45.24941  1       44
siesta:      9.29166   5.77103  47.83812  1       45
siesta:      1.88356  13.17914  47.83812  1       46
siesta:      1.83387   5.78784  47.92796  1       47
siesta:      9.24198  13.19595  47.92796  1       48
siesta:      1.26173   2.04042  50.41817  1       49
siesta:      8.66984   9.44853  50.41817  1       50
siesta:      9.91710   2.12056  50.44088  1       51
siesta:      2.50899   9.52866  50.44088  1       52
siesta:     12.99843   1.98392  51.41340  2       53
siesta:      5.59032   9.39203  51.41340  2       54
siesta:      3.03738   2.00076  53.07197  2       55
siesta:     10.44549   9.40887  53.07197  2       56
siesta:      8.20745   2.43223  53.13841  2       57
siesta:      0.79934   9.84034  53.13841  2       58
siesta:      5.61727   1.96262  54.90446  1       59
siesta:     13.02538   9.37073  54.90446  1       60
siesta:     13.29851   6.52887  56.29762  2       61
siesta:      5.89041  13.93698  56.29762  2       62
siesta:      5.30129   4.26957  57.05647  2       63
siesta:     12.70940  11.67768  57.05647  2       64
siesta:     13.28053   1.81651  58.36442  2       65
siesta:      5.87243   9.22462  58.36442  2       66
siesta:     12.62221   4.89110  58.93771  1       67
siesta:      5.21410  12.29921  58.93771  1       68
siesta:      6.47116   6.21639  59.28147  1       69
siesta:     13.87927  13.62449  59.28147  1       70
siesta:      9.56856   5.52616  59.68404  2       71
siesta:      2.16045  12.93427  59.68404  2       72
siesta:     -0.31259   5.85672  61.31915  2       73
siesta:      7.09552  13.26482  61.31915  2       74
siesta:      4.91594   5.73322  62.02379  2       75
siesta:     12.32405  13.14133  62.02379  2       76
siesta:      2.05378   5.45521  63.40699  1       77
siesta:      9.46189  12.86332  63.40699  1       78
siesta:      1.92959   2.53887  64.70200  2       79
siesta:      9.33770   9.94697  64.70200  2       80
siesta:      9.07699   0.31297  65.60461  2       81
siesta:      1.66889   7.72108  65.60461  2       82
siesta:      9.62883   5.28379  66.99387  2       83
siesta:      2.22072  12.69190  66.99387  2       84
siesta:      1.48150   0.95932  67.43921  1       85
siesta:      8.88960   8.36743  67.43921  1       86
siesta:     10.19583   2.24804  67.87016  1       87
siesta:      2.78772   9.65615  67.87016  1       88
siesta:     13.27168   1.51702  68.34691  2       89
siesta:      5.86357   8.92513  68.34691  2       90
siesta:      3.41900   2.11810  69.68068  2       91
siesta:     10.82711   9.52620  69.68068  2       92
siesta:      8.58912   1.73731  70.56807  2       93
siesta:      1.18102   9.14542  70.56807  2       94
siesta:      5.69201   1.84740  71.88182  1       95
siesta:     13.10011   9.25551  71.88182  1       96
siesta:     12.68656   6.60104  73.57317  2       97
siesta:      5.27845  14.00915  73.57317  2       98
siesta:      5.48493   4.37229  73.77602  2       99
siesta:     12.89304  11.78040  73.77602  2      100
siesta:     12.90389   1.85719  75.42829  2      101
siesta:      5.49579   9.26530  75.42829  2      102
siesta:     12.83885   4.95788  76.33065  1      103
siesta:      5.43074  12.36598  76.33065  1      104
siesta:      5.46883   6.18320  76.40819  1      105
siesta:     12.87694  13.59130  76.40819  1      106
siesta:      1.72631   5.62548  78.89483  1      107
siesta:      9.13441  13.03359  78.89483  1      108
siesta:      9.17876   5.60274  78.93638  1      109
siesta:      1.77065  13.01084  78.93638  1      110
siesta:      1.82307   1.92284  81.56352  1      111
siesta:      9.23118   9.33095  81.56352  1      112
siesta:      9.09436   1.90590  81.58451  1      113
siesta:      1.68625   9.31400  81.58451  1      114
siesta:     12.87520   1.91961  84.15865  1      115
siesta:      5.46709   9.32772  84.15865  1      116
siesta:      5.45685   1.93586  84.27713  1      117
siesta:     12.86496   9.34397  84.27713  1      118
siesta:     12.87790   5.60702  86.85216  1      119
siesta:      5.46979  13.01513  86.85216  1      120
siesta:      5.47651   5.66519  86.86583  1      121
siesta:     12.88462  13.07330  86.86583  1      122
siesta:      1.76951   5.64968  89.49900  1      123
siesta:      9.17761  13.05779  89.49900  1      124
siesta:      9.18405   5.64484  89.50321  1      125
siesta:      1.77594  13.05295  89.50321  1      126
siesta:      1.79262   1.94838  92.14047  1      127
siesta:      9.20072   9.35649  92.14047  1      128
siesta:      9.18351   1.94517  92.14628  1      129
siesta:      1.77541   9.35328  92.14628  1      130
siesta:     12.90106   1.95838  94.77598  1      131
siesta:      5.49296   9.36649  94.77598  1      132
siesta:      5.49006   1.96153  94.78969  1      133
siesta:     12.89816   9.36963  94.78969  1      134
siesta:     12.91111   5.66602  97.41986  1      135
siesta:      5.50300  13.07412  97.41986  1      136
siesta:      5.50344   5.67050  97.42266  1      137
siesta:     12.91154  13.07861  97.42266  1      138
siesta:      1.79895   5.66601 100.03902  1      139
siesta:      9.20706  13.07412 100.03902  1      140
siesta:      9.20706   5.66602 100.03902  1      141
siesta:      1.79895  13.07412 100.03902  1      142
siesta:      1.79895   1.96196 102.65818  1      143
siesta:      9.20706   9.37007 102.65818  1      144
siesta:      9.20706   1.96196 102.65818  1      145
siesta:      1.79895   9.37007 102.65818  1      146
siesta:      5.50300   1.96196 105.27734  1      147
siesta:     12.91111   9.37007 105.27734  1      148
siesta:     12.91111   1.96196 105.27734  1      149
siesta:      5.50300   9.37007 105.27734  1      150
siesta:     12.91111   5.66601 107.89650  1      151
siesta:      5.50300  13.07412 107.89650  1      152
siesta:      5.50300   5.66602 107.89650  1      153
siesta:     12.91111  13.07412 107.89650  1      154

siesta: System type = slab      

initatomlists: Number of atoms, orbitals, and projectors:    154  1386  2464

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:   688.000000
Total ionic charge:   688.000000

* ProcessorY, Blocksize:    2  24


* Orbital distribution balance (max,min):   192   168

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:   1386  12474  22176
 
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                            = 0.688E+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)     =    1.3408 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                          = 123 -- 154
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)     =    1.3525 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
     [ 123 -- 154 ]
   -- (90): Device
     [ 33 -- 122 ]
 
  <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:     3.5722 /     0.5717
 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:     3.5740 /     0.5714
 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:   1386  12474  22176

outcell: Unit cell vectors (Ang):
        7.840400    0.000000    0.000000
        0.000000    7.840400    0.000000
        0.000000    0.000000   67.097124

outcell: Cell vector modules (Ang)   :    7.840400    7.840400   67.097124
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :   4124.5858
<dSpData1D:S at geom step 0
  <sparsity:sparsity for geom step 0
    nrows_g=1386 nrows=192 sparsity=.0925 nnzs=177690, refcount: 7>
  <dData1D:(new from dSpData1D) n=177690, 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=1386 nrows=192 sparsity=.0925 nnzs=177690, refcount: 8>
  <dData2D:DM n=177690 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:     342     249
New grid distribution:   1
           1       1:   24    1:   12    1:   54
           2       1:   24    1:   12   55:  108
           3       1:   24    1:   12  109:  162
           4       1:   24    1:   12  163:  216
           5       1:   24   13:   24    1:   54
           6       1:   24   13:   24   55:  108
           7       1:   24   13:   24  109:  162
           8       1:   24   13:   24  163:  216

InitMesh: MESH =    48 x    48 x   432 =      995328
InitMesh: (bp) =    24 x    24 x   216 =      124416
InitMesh: Mesh cutoff (required, used) =   100.000   103.588 Ry
ExtMesh (bp) on 0 =    68 x    56 x    98 =      373184
New grid distribution:   2
           1       1:   24    1:   24    1:   49
           2       1:   24    1:   24   82:  108
           3       1:   24    1:   24  136:  152
           4       1:   24    1:   24   66:   81
           5       1:   24    1:   24  153:  168
           6       1:   24    1:   24   50:   65
           7       1:   24    1:   24  109:  135
           8       1:   24    1:   24  169:  216
New grid distribution:   3
           1       1:   24    1:   24  152:  172
           2       1:   24    1:   24   45:   65
           3       1:   24    1:   24  109:  130
           4       1:   24    1:   24  173:  216
           5       1:   24    1:   24    1:   44
           6       1:   24    1:   24   66:   87
           7       1:   24    1:   24  131:  151
           8       1:   24    1:   24   88:  108
Setting up quadratic distribution...
ExtMesh (bp) on 0 =    68 x    68 x    93 =      430032
PhiOnMesh: Number of (b)points on node 0 =                28224
PhiOnMesh: nlist on node 0 =               736066
ts-Vha: -0.23758E-04 eV

stepf: Fermi-Dirac step function
ts-Vha:  0.45863E+01 eV

siesta: Program's energy decomposition (eV):
siesta: Ebs     =    -11566.210219
siesta: Eions   =     44046.603956
siesta: Ena     =      8834.771215
siesta: Ekin    =     16084.126369
siesta: Enl     =     -1942.642577
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       360.527104
siesta: DUscf   =        76.925348
siesta: DUext   =         0.000000
siesta: Exc     =    -10620.929693
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -31293.491768
siesta: Etot    =    -31253.826190
siesta: FreeEng =    -31253.870136

        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
   scf:    1   -31293.491768   -31253.826190   -31253.870136  1.640435 -4.183475  9.598071
timer: Routine,Calls,Time,% = IterSCF        1      97.006  34.02
ts-Vha:  0.24891E+01 eV
   scf:    2   -31258.098487   -31256.162204   -31256.204558  0.010718 -4.216346  5.609407
ts-Vha:  0.77832E+00 eV
   scf:    3   -31260.585857   -31258.523947   -31258.562997  0.010246 -4.253593  3.617299
ts-Vha: -0.11623E+01 eV
   scf:    4   -31272.412611   -31266.190609   -31266.230770  0.039349 -4.359202  5.122220
ts-Vha: -0.11935E+01 eV
   scf:    5   -31269.751931   -31268.024486   -31268.065198  0.012401 -4.380323  4.477879
ts-Vha:  0.30026E+01 eV
   scf:    6   -31273.033299   -31271.576952   -31271.625683  0.034109 -4.370563  7.403492
ts-Vha:  0.11679E+01 eV
   scf:    7   -31275.588983   -31274.425545   -31274.470833  0.030339 -4.420168  3.527732
ts-Vha: -0.39074E+01 eV
   scf:    8   -31269.678301   -31273.225230   -31273.271069  0.029017 -4.526171  9.034660
ts-Vha: -0.33806E+01 eV
   scf:    9   -31271.566282   -31272.892198   -31272.939466  0.018750 -4.532116 10.471265
ts-Vha:  0.24999E+01 eV
   scf:   10   -31271.499047   -31274.570034   -31274.624129  0.028783 -4.506851  5.942787
ts-Vha:  0.18405E+02 eV
   scf:   11   -31186.590363   -31243.047003   -31243.118237  0.051892 -4.443217 40.114614
ts-Vha:  0.11012E+01 eV
   scf:   12   -31278.543734   -31275.196874   -31275.246245  0.051803 -4.526344  2.077302
ts-Vha:  0.33159E+02 eV
   scf:   13   -30967.961304   -31170.541195   -31170.615757  0.097888 -4.386864 72.183149
ts-Vha: -0.50309E+01 eV
   scf:   14   -31236.253045   -31272.448166   -31272.497247  0.123701 -4.624822 12.483210
ts-Vha: -0.54968E+01 eV
   scf:   15   -31271.762738   -31272.154939   -31272.204282  0.006915 -4.642531 12.845749
ts-Vha: -0.41842E+01 eV
   scf:   16   -31274.727967   -31273.540381   -31273.589000  0.004954 -4.636842  9.619341
ts-Vha:  0.14686E+00 eV
   scf:   17   -31275.452294   -31275.364696   -31275.412336  0.013417 -4.599591  0.420981
ts-Vha:  0.30750E+01 eV
   scf:   18   -31272.988629   -31274.565296   -31274.620521  0.011470 -4.576726  6.623769
ts-Vha:  0.19224E+01 eV
   scf:   19   -31275.500789   -31275.097919   -31275.150571  0.003998 -4.582058  4.005517
ts-Vha:  0.34817E+01 eV
   scf:   20   -31273.367588   -31274.344484   -31274.400153  0.005693 -4.571877  7.389923
ts-Vha:  0.33437E+01 eV
   scf:   21   -31274.495326   -31274.420879   -31274.476398  0.000616 -4.573054  7.152892
ts-Vha:  0.10744E+01 eV
   scf:   22   -31275.736924   -31275.322424   -31275.371990  0.007853 -4.586995  2.015629
ts-Vha:  0.82183E+00 eV
   scf:   23   -31275.392776   -31275.360513   -31275.409198  0.000878 -4.588978  1.467756
ts-Vha:  0.67098E+00 eV
   scf:   24   -31275.392933   -31275.377804   -31275.426021  0.000478 -4.590637  1.142351
ts-Vha:  0.51190E+00 eV
   scf:   25   -31275.402030   -31275.391123   -31275.438910  0.000506 -4.591037  0.775201
ts-Vha:  0.54978E+00 eV
   scf:   26   -31275.386768   -31275.389119   -31275.436949  0.000355 -4.590479  0.849314
ts-Vha:  0.11212E+01 eV
   scf:   27   -31275.214434   -31275.317281   -31275.366933  0.002345 -4.592890  2.142667
ts-Vha:  0.17316E+01 eV
   scf:   28   -31274.988927   -31275.170168   -31275.221955  0.002362 -4.589439  3.444069
ts-Vha:  0.19630E+01 eV
   scf:   29   -31275.016812   -31275.095971   -31275.148476  0.000845 -4.588363  3.957468
ts-Vha:  0.11213E+01 eV
   scf:   30   -31275.472085   -31275.316992   -31275.366658  0.003064 -4.594939  2.131552
ts-Vha:  0.56940E+00 eV
   scf:   31   -31275.434444   -31275.389733   -31275.437525  0.001993 -4.599273  0.892806
ts-Vha:  0.30122E+00 eV
   scf:   32   -31275.411291   -31275.403817   -31275.451029  0.000936 -4.602323  0.288278
ts-Vha: -0.42966E+00 eV
   scf:   33   -31275.286976   -31275.370342   -31275.417203  0.002611 -4.611427  1.411758
ts-Vha: -0.24093E-01 eV
   scf:   34   -31275.419801   -31275.402666   -31275.449618  0.001360 -4.606685  0.486639
ts-Vha:  0.14956E+00 eV
   scf:   35   -31275.407707   -31275.406570   -31275.453662  0.000611 -4.604681  0.091109
ts-Vha: -0.11532E+00 eV
   scf:   36   -31275.383501   -31275.398336   -31275.445222  0.000780 -4.608179  0.688604
ts-Vha:  0.10542E+00 eV
   scf:   37   -31275.409762   -31275.406290   -31275.453304  0.000820 -4.605772  0.183227
ts-Vha:  0.22908E+00 eV
   scf:   38   -31275.405347   -31275.406521   -31275.453679  0.000439 -4.604600  0.115482
ts-Vha:  0.56669E+00 eV
   scf:   39   -31275.366714   -31275.391859   -31275.439763  0.001159 -4.601610  0.879269
ts-Vha:  0.29711E+00 eV
   scf:   40   -31275.412460   -31275.405515   -31275.452843  0.001025 -4.604627  0.259155
ts-Vha:  0.26769E+00 eV
   scf:   41   -31275.406661   -31275.406129   -31275.453406  0.000095 -4.605216  0.197788
ts-Vha:  0.25430E+00 eV
   scf:   42   -31275.406561   -31275.406353   -31275.453611  0.000046 -4.605297  0.167066
ts-Vha:  0.11973E+00 eV
   scf:   43   -31275.405223   -31275.406622   -31275.453719  0.000469 -4.606405  0.148284
ts-Vha:  0.16730E+00 eV
   scf:   44   -31275.407051   -31275.406941   -31275.454094  0.000180 -4.605968  0.038632
ts-Vha:  0.17705E+00 eV
   scf:   45   -31275.406946   -31275.406948   -31275.454118  0.000040 -4.606130  0.015026
ts-Vha:  0.18408E+00 eV
   scf:   46   -31275.406933   -31275.406943   -31275.454122  0.000026 -4.606078  0.002606
ts-Vha:  0.18167E+00 eV
   scf:   47   -31275.406948   -31275.406946   -31275.454123  0.000020 -4.606147  0.004400
ts-Vha:  0.19922E+00 eV
   scf:   48   -31275.406822   -31275.406898   -31275.454099  0.000069 -4.605973  0.037870
ts-Vha:  0.18002E+00 eV
   scf:   49   -31275.406956   -31275.406944   -31275.454124  0.000072 -4.606219  0.007561
ts-Vha:  0.18716E+00 eV
   scf:   50   -31275.406920   -31275.406934   -31275.454124  0.000028 -4.606157  0.009701
ts-Vha:  0.18321E+00 eV
   scf:   51   -31275.406944   -31275.406940   -31275.454125  0.000013 -4.606230  0.000539

SCF Convergence by DM+H criterion
max |DM_out - DM_in|         :     0.0000128451
max |H_out - H_in|      (eV) :     0.0005393793
SCF cycle converged after 51 iterations

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

ts-Vha:  0.18321E+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=1386 nrows=1386 sparsity=.1812 nnzs=348014, 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 (8): 
  [ 73, 215, 180, [198] * 2, 234, 216, 72 ]
transiesta: Matrix elements in % of full matrix:  39.16156 %

transiesta: mem of electrodes (static):                     2.53MB
transiesta: mem of global update arrays (static):          15.93MB
transiesta: mem of tri-diagonal matrices:                  22.96MB
transiesta: Total memory usage:                            41.42MB

transiesta: Charge distribution, target =    688.00000
Total charge                  [Q]  :    688.00000
Device                        [D]  :    425.57979
Left                          [E1] :    124.79430
Left                 / device [C1] :      6.41516
Right                         [E2] :    124.79422
Right                / device [C2] :      6.41652
Other                         [O]  :      0.00000
Excess charge                [dQ]  : -5.34328E-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:   423.721   124.794     5.835   124.794     5.894 -.296E+01
ts-Vha:  0.13728E+02 eV

siesta: Program's energy decomposition (eV):
siesta: Ebs     =    -20062.154178
siesta: Eions   =     44046.603956
siesta: Ena     =      8834.771215
siesta: Ekin    =     15496.227103
siesta: Enl     =     -1671.889302
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       583.697499
siesta: DUscf   =        59.446098
siesta: DUext   =         0.000000
siesta: Exc     =    -10486.298053
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -31127.546675
siesta: Etot    =    -31230.649396
siesta: FreeEng =    -31230.649396
ts: E-dN      =         0.000000
ts: Band Stru =    -14059.371785
ts: Kinetic   =     13127.568378
ts: Ion-elec  =   -991234.192275
ts: Eharris   =    -34508.223713
ts: Etot      =    -34611.326434
ts: FreeEng   =    -34611.326434

        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
ts-scf:    1   -34508.223713   -34611.326434   -34611.326434  0.096985 -4.606230 27.152961
timer: Routine,Calls,Time,% = TS             1      95.953   1.87
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   424.808   124.794     6.243   124.794     6.247 -.111E+01
ts-Vha:  0.53299E+01 eV
ts-scf:    2   -34677.766556   -34643.144323   -34643.144323  0.057355 -4.606230  9.521825
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.430   124.794     6.418   124.794     6.415 -.148E+00
ts-Vha:  0.92319E+00 eV
ts-scf:    3   -34663.853617   -34654.003032   -34654.003032  0.031007 -4.606230  0.962616
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.505   124.794     6.437   124.794     6.435 -.353E-01
ts-Vha:  0.40161E+00 eV
ts-scf:    4   -34656.052433   -34655.017649   -34655.017649  0.003786 -4.606230  0.233956
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.453   124.794     6.425   124.794     6.426 -.107E+00
ts-Vha:  0.66268E+00 eV
ts-scf:    5   -34653.740251   -34654.413855   -34654.413855  0.003722 -4.606230  0.633840
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.296   124.794     6.370   124.794     6.396 -.349E+00
ts-Vha:  0.17583E+01 eV
ts-scf:    6   -34649.068395   -34652.025578   -34652.025578  0.009788 -4.606230  3.474744
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.758   124.794     6.498   124.794     6.520 0.364E+00
ts-Vha: -0.14397E+01 eV
ts-scf:    7   -34662.576879   -34658.335015   -34658.335015  0.023460 -4.606230  4.519559
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.649   124.794     6.487   124.794     6.476 0.201E+00
ts-Vha: -0.71251E+00 eV
ts-scf:    8   -34655.917979   -34657.124850   -34657.124850  0.008763 -4.606230  2.481036
mix: Pulay -- inversion failed, > SVD [rank/size] 4 / 7
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.496   124.794     6.444   124.794     6.440 -.305E-01
ts-Vha:  0.32995E+00 eV
ts-scf:    9   -34653.043825   -34655.178259   -34655.178259  0.008167 -4.606230  0.204037
mix: Pulay -- inversion failed, > SVD [rank/size] 4 / 8
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.485   124.794     6.441   124.794     6.438 -.480E-01
ts-Vha:  0.40894E+00 eV
ts-scf:   10   -34654.856248   -34655.021171   -34655.021171  0.000654 -4.606230  0.023394
mix: Pulay -- inversion failed, > SVD [rank/size] 4 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.484   124.794     6.440   124.794     6.438 -.493E-01
ts-Vha:  0.41461E+00 eV
ts-scf:   11   -34654.998225   -34655.009960   -34655.009960  0.000051 -4.606230  0.020157
mix: Pulay -- inversion failed, > SVD [rank/size] 4 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.484   124.794     6.440   124.794     6.438 -.495E-01
ts-Vha:  0.41534E+00 eV
ts-scf:   12   -34655.006876   -34655.008453   -34655.008453  0.000044 -4.606230  0.019684
mix: Pulay -- inversion failed, > SVD [rank/size] 4 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.484   124.794     6.440   124.794     6.438 -.495E-01
ts-Vha:  0.41532E+00 eV
ts-scf:   13   -34655.008865   -34655.008657   -34655.008657  0.000049 -4.606230  0.019201
mix: Pulay -- inversion failed, > SVD [rank/size] 4 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.484   124.794     6.440   124.794     6.438 -.495E-01
ts-Vha:  0.41532E+00 eV
ts-scf:   14   -34655.009081   -34655.008868   -34655.008868  0.000049 -4.606230  0.018743
mix: Pulay -- inversion failed, > SVD [rank/size] 4 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.483   124.794     6.440   124.794     6.437 -.519E-01
ts-Vha:  0.42679E+00 eV
ts-scf:   15   -34654.962747   -34654.986350   -34654.986350  0.000137 -4.606230  0.043245
mix: Pulay -- inversion failed, > SVD [rank/size] 3 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.484   124.794     6.440   124.794     6.437 -.495E-01
ts-Vha:  0.41561E+00 eV
ts-scf:   16   -34655.032473   -34655.008911   -34655.008911  0.000126 -4.606230  0.017787
mix: Pulay -- inversion failed, > SVD [rank/size] 4 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.487   124.794     6.440   124.794     6.437 -.482E-01
ts-Vha:  0.40989E+00 eV
ts-scf:   17   -34655.033166   -34655.020912   -34655.020912  0.001607 -4.606230  0.018166
mix: Pulay -- inversion failed, > SVD [rank/size] 4 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.486   124.794     6.439   124.794     6.437 -.494E-01
ts-Vha:  0.41504E+00 eV
ts-scf:   18   -34654.999694   -34655.010541   -34655.010541  0.000051 -4.606230  0.004509
mix: Pulay -- inversion failed, > SVD [rank/size] 6 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.488   124.794     6.438   124.794     6.436 -.493E-01
ts-Vha:  0.41520E+00 eV
ts-scf:   19   -34654.996768   -34655.003654   -34655.003654  0.000264 -4.606230  0.001579
mix: Pulay -- inversion failed, > SVD [rank/size] 6 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.488   124.794     6.438   124.794     6.436 -.494E-01
ts-Vha:  0.41538E+00 eV
ts-scf:   20   -34655.002758   -34655.003214   -34655.003214  0.000003 -4.606230  0.001092
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.489   124.794     6.438   124.794     6.436 -.487E-01
ts-Vha:  0.41246E+00 eV
ts-scf:   21   -34655.009942   -34655.006443   -34655.006443  0.000123 -4.606230  0.009066
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.487   124.794     6.437   124.794     6.435 -.514E-01
ts-Vha:  0.42472E+00 eV
ts-scf:   22   -34654.955873   -34654.981746   -34654.981746  0.000133 -4.606230  0.028740
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.489   124.794     6.438   124.794     6.435 -.494E-01
ts-Vha:  0.41577E+00 eV
ts-scf:   23   -34655.018432   -34654.999682   -34654.999682  0.000092 -4.606230  0.001389
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   425.489   124.794     6.438   124.794     6.435 -.493E-01
ts-Vha:  0.41533E+00 eV
ts-scf:   24   -34655.001421   -34655.000532   -34655.000532  0.000004 -4.606230  0.000172

SCF Convergence by DM+H+dQ criterion
max |DM_out - DM_in|         :     0.0000044275
max |H_out - H_in|      (eV) :     0.0001724737
     Q(TS) - Q(dev)          :    -0.0493275179
SCF cycle converged after 24 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:     342     249
ts-Vha:  0.41533E+00 eV

siesta: E_KS(eV) =           -31274.3235

siesta: E_KS - E_eggbox =    -31274.3235

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot  -10.264891    7.377114  -11.056951
----------------------------------------
   Max    9.166347
   Res    2.230779    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    9.166347    constrained

Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar):      452.44      454.81      457.18        3.45        2.80      -12.74
(Free)E + p*V (eV/cell)   -32445.1560
Target enthalpy (eV/cell)   -31274.3235

transiesta: Charge distribution, target =    688.00000
Total charge                  [Q]  :    687.95067
Device                        [D]  :    425.48889
Left                          [E1] :    124.79430
Left                 / device [C1] :      6.43782
Right                         [E2] :    124.79422
Right                / device [C2] :      6.43544
Other                         [O]  :      0.00000
Excess charge                [dQ]  : -4.93275E-02


siesta: Program's energy decomposition (eV):
siesta: Ebs     =     -7982.967451
siesta: Eions   =     44046.603956
siesta: Ena     =      8834.771215
siesta: Ekin    =     15524.442982
siesta: Enl     =     -1660.908192
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       550.503420
siesta: DUscf   =        40.378716
siesta: DUext   =         0.000000
siesta: Exc     =    -10516.907678
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -31274.324384
siesta: Etot    =    -31274.323494
siesta: FreeEng =    -31274.323494
ts: E-dN      =         0.000000
ts: Band Stru =     -5583.355234
ts: Kinetic   =     13155.784257
ts: Ion-elec  =  -1003447.754259
ts: Eharris   =    -34655.001421
ts: Etot      =    -34655.000532
ts: FreeEng   =    -34655.000532

siesta: Final energy (eV):
siesta:  Band Struct. =   -7982.967451
siesta:       Kinetic =   15524.442982
siesta:       Hartree =  494284.310837
siesta:       Edftu   =       0.000000
siesta:       Eso     =       0.000000
siesta:    Ext. field =       0.000000
siesta:   Exch.-corr. =  -10516.907678
siesta:  Ion-electron =-1002435.735947
siesta:       Ion-ion =  471869.566312
siesta:       Ekinion =       0.000000
siesta:         Total =  -31274.323494
ts:         E-dN  =       0.000000
ts:     Band Stru =   -5583.355234
ts:       Kinetic =   13155.784257
ts:      Ion-elec =-1003447.754259
ts:         Total =  -34655.000532
siesta:         Fermi =      -4.606230

siesta: Atomic forces (eV/Ang):
siesta:      1    0.002784    0.025180    6.437372
siesta:      2    0.002795    0.025182    6.437373
siesta:      3    0.001575    0.024803    6.437338
siesta:      4    0.001564    0.024804    6.437340
siesta:      5    0.008183    0.008082   -0.209366
siesta:      6    0.008183    0.008077   -0.209368
siesta:      7    0.008484    0.008421   -0.207068
siesta:      8    0.008483    0.008427   -0.207063
siesta:      9    0.000001   -0.000449   -0.116339
siesta:     10   -0.000000   -0.000459   -0.116342
siesta:     11    0.000554   -0.010460   -0.115451
siesta:     12    0.000555   -0.010457   -0.115445
siesta:     13    0.037094    0.033168   -0.016846
siesta:     14    0.037114    0.033164   -0.016844
siesta:     15    0.045286    0.027448   -0.023721
siesta:     16    0.045267    0.027447   -0.023715
siesta:     17   -0.011654    0.018545    0.027130
siesta:     18   -0.011648    0.018562    0.027109
siesta:     19   -0.020221    0.014073    0.014704
siesta:     20   -0.020227    0.014093    0.014690
siesta:     21    0.017618   -0.029918    0.062859
siesta:     22    0.017574   -0.029943    0.062877
siesta:     23    0.015164    0.000618    0.005089
siesta:     24    0.015210    0.000621    0.005114
siesta:     25   -0.059702    0.013099    0.062478
siesta:     26   -0.058697    0.013080    0.064177
siesta:     27   -0.040744    0.084934    0.039204
siesta:     28   -0.041770    0.084977    0.038344
siesta:     29    0.042118   -0.364844   -0.078544
siesta:     30    0.042511   -0.367978   -0.080947
siesta:     31    0.074417   -0.423733   -0.217502
siesta:     32    0.073781   -0.426978   -0.219597
siesta:     33    0.091082    0.384755    0.104133
siesta:     34    0.089931    0.382258    0.100293
siesta:     35   -0.132710    0.444380    0.111090
siesta:     36   -0.131564    0.441806    0.109521
siesta:     37    0.030286   -0.083048    0.315637
siesta:     38    0.030288   -0.082785    0.315356
siesta:     39    0.006812   -0.001723   -0.132822
siesta:     40    0.006775   -0.001388   -0.133183
siesta:     41   -0.097897   -0.147109    0.052973
siesta:     42   -0.097939   -0.147356    0.053110
siesta:     43    0.081317    0.226420   -0.107439
siesta:     44    0.081371    0.226220   -0.107367
siesta:     45   -0.000135    0.028858   -1.405437
siesta:     46   -0.000170    0.029032   -1.405422
siesta:     47    0.094720   -0.068951   -1.578218
siesta:     48    0.094740   -0.068755   -1.578224
siesta:     49   -2.967410   -0.232266    5.988202
siesta:     50   -2.967436   -0.232146    5.988210
siesta:     51    3.022132    0.568637    6.027517
siesta:     52    3.022125    0.568773    6.027497
siesta:     53   -3.343332   -1.665810   -9.166338
siesta:     54   -3.343129   -1.665869   -9.166347
siesta:     55    6.692807   -0.573004    0.568694
siesta:     56    6.692635   -0.573037    0.568638
siesta:     57    0.219805    1.079201   -3.936913
siesta:     58    0.219683    1.079323   -3.936958
siesta:     59   -0.276952    0.090835   -0.445108
siesta:     60   -0.276938    0.090905   -0.445068
siesta:     61   -5.254978   -0.935226    6.914229
siesta:     62   -5.254976   -0.935064    6.914211
siesta:     63   -0.246835    3.568877   -2.182628
siesta:     64   -0.246947    3.568721   -2.182658
siesta:     65   -1.051692    3.832957    7.116626
siesta:     66   -1.051911    3.832938    7.116625
siesta:     67    0.600644    0.355511   -0.437438
siesta:     68    0.600664    0.355520   -0.437455
siesta:     69   -0.429534   -0.295994    0.347426
siesta:     70   -0.429512   -0.295974    0.347427
siesta:     71   -0.221181    3.226806   -6.010274
siesta:     72   -0.221432    3.226627   -6.010268
siesta:     73    1.734287   -3.154503    1.090118
siesta:     74    1.734296   -3.154270    1.090124
siesta:     75   -1.447027    2.794907   -7.125385
siesta:     76   -1.447025    2.795080   -7.125379
siesta:     77   -0.325015    0.348250    0.081263
siesta:     78   -0.325036    0.348178    0.081266
siesta:     79   -5.943604   -1.360071    2.993988
siesta:     80   -5.943594   -1.360064    2.993984
siesta:     81    1.579112   -1.360665    0.340126
siesta:     82    1.579275   -1.360692    0.340114
siesta:     83   -5.536545   -3.225072    0.191267
siesta:     84   -5.536534   -3.224853    0.191268
siesta:     85    0.316603    0.375896   -0.499982
siesta:     86    0.316667    0.375982   -0.499982
siesta:     87   -0.441848   -0.531498    0.320263
siesta:     88   -0.441921   -0.531499    0.320275
siesta:     89   -0.162996    3.332807   -1.135517
siesta:     90   -0.162993    3.332602   -1.135503
siesta:     91   -1.462825   -0.178107   -1.781287
siesta:     92   -1.462852   -0.177964   -1.781307
siesta:     93    0.828112    5.420543   -5.458920
siesta:     94    0.828264    5.420548   -5.458946
siesta:     95   -0.166088    0.321302    0.499741
siesta:     96   -0.166020    0.320456    0.500314
siesta:     97   -1.225891   -0.530619    6.450430
siesta:     98   -1.225871   -0.530634    6.450448
siesta:     99    5.786327   -6.546199   -0.388102
siesta:    100    5.786311   -6.546073   -0.388122
siesta:    101    4.707373   -0.494765    5.999339
siesta:    102    4.707411   -0.494756    5.999346
siesta:    103   -0.339121   -3.338280   -5.962465
siesta:    104   -0.339225   -3.338299   -5.962431
siesta:    105    0.037250    2.908284   -5.913902
siesta:    106    0.037334    2.908299   -5.913898
siesta:    107    0.111921   -0.098655    1.527498
siesta:    108    0.112114   -0.098625    1.527486
siesta:    109   -0.085261   -0.029319    1.467039
siesta:    110   -0.085434   -0.029300    1.467028
siesta:    111   -0.180893   -0.018415    0.062341
siesta:    112   -0.181120   -0.018385    0.062417
siesta:    113    0.182933    0.052787   -0.017524
siesta:    114    0.183158    0.052839   -0.017657
siesta:    115    0.001038   -0.031756    0.132353
siesta:    116    0.000760   -0.031734    0.132704
siesta:    117    0.061399   -0.040159   -0.273926
siesta:    118    0.061656   -0.040138   -0.274198
siesta:    119   -0.242634    0.141195   -0.123289
siesta:    120   -0.240165    0.140074   -0.121760
siesta:    121   -0.221069   -0.103718   -0.129583
siesta:    122   -0.223474   -0.104865   -0.133344
siesta:    123    0.295885   -0.069131    0.162564
siesta:    124    0.292715   -0.069773    0.160526
siesta:    125    0.204517   -0.050372    0.123921
siesta:    126    0.207629   -0.050997    0.125948
siesta:    127   -0.062203    0.031321   -0.047168
siesta:    128   -0.062157    0.030303   -0.048022
siesta:    129    0.014863    0.044281   -0.070172
siesta:    130    0.014872    0.043266   -0.071846
siesta:    131    0.011985   -0.020284   -0.021164
siesta:    132    0.011968   -0.020314   -0.021190
siesta:    133    0.025184   -0.029168   -0.063969
siesta:    134    0.025169   -0.029183   -0.063952
siesta:    135   -0.039331   -0.026690   -0.152930
siesta:    136   -0.039337   -0.026665   -0.152928
siesta:    137   -0.039271   -0.039277   -0.169586
siesta:    138   -0.039266   -0.039267   -0.169602
siesta:    139   -0.002409   -0.015440    0.151591
siesta:    140   -0.002391   -0.015440    0.151596
siesta:    141    0.007385   -0.020462    0.153908
siesta:    142    0.007367   -0.020446    0.153908
siesta:    143    0.007091    0.001820    0.129842
siesta:    144    0.007100    0.001841    0.129846
siesta:    145   -0.002108    0.002289    0.130438
siesta:    146   -0.002118    0.002297    0.130440
siesta:    147   -0.006903   -0.003373    0.204826
siesta:    148   -0.006903   -0.003370    0.204820
siesta:    149   -0.007103   -0.003816    0.202699
siesta:    150   -0.007103   -0.003802    0.202702
siesta:    151   -0.021492    0.004416   -6.423690
siesta:    152   -0.021492    0.004417   -6.423691
siesta:    153   -0.021707    0.003300   -6.423814
siesta:    154   -0.021707    0.003311   -6.423819
siesta: ----------------------------------------
siesta:    Tot  -10.264891    7.377114  -11.056951

siesta: Stress tensor (static) (eV/Ang**3):
siesta:     0.282387   -0.008009    0.001891
siesta:    -0.007952    0.283865    0.002241
siesta:     0.001750    0.002153    0.285348

siesta: Cell volume =       4124.585829 Ang**3

siesta: Pressure (static):
siesta:                Solid            Molecule  Units
siesta:          -0.00309167         -0.00201792  Ry/Bohr**3
siesta:          -0.28386669         -0.18527866  eV/Ang**3
siesta:        -454.80948872       -296.85234126  kBar
(Free)E+ p_basis*V_orbitals  =      -31213.340064
(Free)Eharris+ p_basis*V_orbitals  =      -31213.340953

siesta: Electric dipole (a.u.)  =    0.000000    0.000000   -0.030297
siesta: Electric dipole (Debye) =    0.000000    0.000000   -0.077007
ts-Vha:  0.41533E+00 eV

dhscf: Vacuum level (max, mean) =    0.000190   -0.018378 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   1:38:09
Job completed
