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  23:56:42

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

reinit: Reading from standard input
reinit: Dumped input in INPUT_TMP.84275
************************** 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:      1.79763   2.01313  18.90585  1        1
siesta:      9.20573   9.42124  18.90585  1        2
siesta:      9.21065   2.01476  18.90765  1        3
siesta:      1.80254   9.42286  18.90765  1        4
siesta:      5.50680   2.03182  21.53680  1        5
siesta:     12.91491   9.43993  21.53680  1        6
siesta:     12.91629   2.02744  21.55222  1        7
siesta:      5.50818   9.43555  21.55222  1        8
siesta:     12.92979   5.74803  24.17839  1        9
siesta:      5.52168  13.15614  24.17839  1       10
siesta:      5.51482   5.72914  24.18747  1       11
siesta:     12.92293  13.13724  24.18747  1       12
siesta:      9.23013   5.75430  26.81607  1       13
siesta:      1.82202  13.16241  26.81607  1       14
siesta:      1.81303   5.75759  26.83071  1       15
siesta:      9.22114  13.16569  26.83071  1       16
siesta:      1.79734   2.05018  29.46250  1       17
siesta:      9.20545   9.45829  29.46250  1       18
siesta:      9.26664   2.06628  29.46769  1       19
siesta:      1.85853   9.47438  29.46769  1       20
siesta:      5.53162   2.09138  32.03736  1       21
siesta:     12.93973   9.49949  32.03736  1       22
siesta:     12.94759   2.06808  32.16576  1       23
siesta:      5.53948   9.47618  32.16576  1       24
siesta:     12.97352   5.86259  34.72099  1       25
siesta:      5.56541  13.27070  34.72099  1       26
siesta:      5.52520   5.71678  34.76476  1       27
siesta:     12.93331  13.12488  34.76476  1       28
siesta:      9.27807   5.80208  37.35346  1       29
siesta:      1.86997  13.21018  37.35346  1       30
siesta:      1.82028   5.81889  37.44330  1       31
siesta:      9.22839  13.22699  37.44330  1       32
siesta:      1.24814   2.07147  39.93351  1       33
siesta:      8.65625   9.47957  39.93351  1       34
siesta:      9.90351   2.15160  39.95622  1       35
siesta:      2.49540   9.55971  39.95622  1       36
siesta:     12.98484   2.01497  40.92874  2       37
siesta:      5.57673   9.42307  40.92874  2       38
siesta:      3.02379   2.03181  42.58731  2       39
siesta:     10.43190   9.43991  42.58731  2       40
siesta:      8.19386   2.46328  42.65376  2       41
siesta:      0.78575   9.87138  42.65376  2       42
siesta:      5.60368   1.99366  44.41980  1       43
siesta:     13.01179   9.40177  44.41980  1       44
siesta:     13.28492   6.55992  45.81297  2       45
siesta:      5.87682  13.96802  45.81297  2       46
siesta:      5.28770   4.30062  46.57182  2       47
siesta:     12.69581  11.70873  46.57182  2       48
siesta:     13.26695   1.84755  47.87976  2       49
siesta:      5.85884   9.25566  47.87976  2       50
siesta:     12.60862   4.92215  48.45306  1       51
siesta:      5.20051  12.33025  48.45306  1       52
siesta:      6.45758   6.24743  48.79681  1       53
siesta:     13.86568  13.65554  48.79681  1       54
siesta:      9.55497   5.55721  49.19938  2       55
siesta:      2.14686  12.96532  49.19938  2       56
siesta:     -0.32618   5.88776  50.83449  2       57
siesta:      7.08193  13.29587  50.83449  2       58
siesta:      4.90235   5.76426  51.53913  2       59
siesta:     12.31046  13.17237  51.53913  2       60
siesta:      2.04019   5.48626  52.92233  1       61
siesta:      9.44830  12.89437  52.92233  1       62
siesta:      1.91601   2.56991  54.21734  2       63
siesta:      9.32411   9.97802  54.21734  2       64
siesta:      9.06340   0.34402  55.11995  2       65
siesta:      1.65530   7.75213  55.11995  2       66
siesta:      9.61524   5.31484  56.50921  2       67
siesta:      2.20713  12.72294  56.50921  2       68
siesta:      1.46791   0.99037  56.95455  1       69
siesta:      8.87602   8.39847  56.95455  1       70
siesta:     10.18224   2.27908  57.38550  1       71
siesta:      2.77413   9.68719  57.38550  1       72
siesta:     13.25809   1.54807  57.86225  2       73
siesta:      5.84998   8.95618  57.86225  2       74
siesta:      3.40541   2.14914  59.19602  2       75
siesta:     10.81352   9.55724  59.19602  2       76
siesta:      8.57554   1.76836  60.08341  2       77
siesta:      1.16743   9.17646  60.08341  2       78
siesta:      5.67842   1.87845  61.39716  1       79
siesta:     13.08653   9.28655  61.39716  1       80
siesta:     12.67297   6.63208  63.08851  2       81
siesta:      5.26486  14.04019  63.08851  2       82
siesta:      5.47134   4.40333  63.29137  2       83
siesta:     12.87945  11.81144  63.29137  2       84
siesta:     12.89031   1.88824  64.94363  2       85
siesta:      5.48220   9.29634  64.94363  2       86
siesta:     12.82526   4.98892  65.84599  1       87
siesta:      5.41716  12.39703  65.84599  1       88
siesta:      5.45524   6.21424  65.92353  1       89
siesta:     12.86335  13.62235  65.92353  1       90
siesta:      1.71272   5.65653  68.41017  1       91
siesta:      9.12083  13.06463  68.41017  1       92
siesta:      9.12083   5.65653  68.41017  1       93
siesta:      1.71272  13.06463  68.41017  1       94
siesta:      1.71272   1.95248  71.02933  1       95
siesta:      9.12083   9.36058  71.02933  1       96
siesta:      9.12083   1.95248  71.02933  1       97
siesta:      1.71272   9.36058  71.02933  1       98
siesta:      5.41677   1.95248  73.64849  1       99
siesta:     12.82488   9.36058  73.64849  1      100
siesta:     12.82488   1.95248  73.64849  1      101
siesta:      5.41677   9.36058  73.64849  1      102
siesta:     12.82488   5.65653  76.26765  1      103
siesta:      5.41677  13.06463  76.26765  1      104
siesta:      5.41677   5.65653  76.26765  1      105
siesta:     12.82488  13.06463  76.26765  1      106
siesta:      1.71272   5.65653  78.88682  1      107
siesta:      9.12083  13.06463  78.88682  1      108
siesta:      9.12083   5.65653  78.88682  1      109
siesta:      1.71272  13.06463  78.88682  1      110
siesta:      1.71272   1.95248  81.50598  1      111
siesta:      9.12083   9.36058  81.50598  1      112
siesta:      9.12083   1.95248  81.50598  1      113
siesta:      1.71272   9.36058  81.50598  1      114
siesta:      5.41677   1.95248  84.12514  1      115
siesta:     12.82488   9.36058  84.12514  1      116
siesta:     12.82488   1.95248  84.12514  1      117
siesta:      5.41677   9.36058  84.12514  1      118
siesta:     12.82488   5.65653  86.74430  1      119
siesta:      5.41677  13.06463  86.74430  1      120
siesta:      5.41677   5.65653  86.74430  1      121
siesta:     12.82488  13.06463  86.74430  1      122

siesta: System type = slab      

initatomlists: Number of atoms, orbitals, and projectors:    122  1098  1952

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:   560.000000
Total ionic charge:   560.000000

* ProcessorY, Blocksize:    2  24


* Orbital distribution balance (max,min):   144   120

k-point displ. along   1 input, could be:     0.00    0.50
k-point displ. along   2 input, could be:     0.00    0.50
 Kpoints in:           24 . Kpoints trimmed:           22

siesta: k-grid: Number of k-points =    22
siesta: k-grid: Cutoff (effective) =    23.521 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid:    6   0   0      0.000
siesta: k-grid:    0   6   0      0.000
siesta: k-grid:    0   0   1      0.000
 
diag: Algorithm                                     = D&C
diag: Parallel over k                               =   F
diag: Use parallel 2D distribution                  =   T
diag: Parallel block-size                           = 24
diag: Parallel distribution                         =     2 x     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:   1098   9882  17568
 
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                            = 0.560E+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)     =    1.2784 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                          = 91 -- 122
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
     [ 91 -- 122 ]
   -- (58): Device
     [ 33 -- 90 ]
 
  <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:     3.5775 /     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:   1098   9882  17568

outcell: Unit cell vectors (Ang):
        7.840400    0.000000    0.000000
        0.000000    7.840400    0.000000
        0.000000    0.000000   56.001052

outcell: Cell vector modules (Ang)   :    7.840400    7.840400   56.001052
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :   3442.4895
<dSpData1D:S at geom step 0
  <sparsity:sparsity for geom step 0
    nrows_g=1098 nrows=144 sparsity=.0979 nnzs=118051, refcount: 7>
  <dData1D:(new from dSpData1D) n=118051, 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=1098 nrows=144 sparsity=.0979 nnzs=118051, refcount: 8>
  <dData2D:DM n=118051 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:     235     249
New grid distribution:   1
           1       1:   24    1:   12    1:   45
           2       1:   24    1:   12   46:   90
           3       1:   24    1:   12   91:  135
           4       1:   24    1:   12  136:  180
           5       1:   24   13:   24    1:   45
           6       1:   24   13:   24   46:   90
           7       1:   24   13:   24   91:  135
           8       1:   24   13:   24  136:  180

InitMesh: MESH =    48 x    48 x   360 =      829440
InitMesh: (bp) =    24 x    24 x   180 =      103680
InitMesh: Mesh cutoff (required, used) =   100.000   103.588 Ry
ExtMesh (bp) on 0 =    68 x    56 x    89 =      338912
New grid distribution:   2
           1       1:   24    1:   24   45:   56
           2       1:   24    1:   24   70:   90
           3       1:   24    1:   24  112:  124
           4       1:   24    1:   24  137:  180
           5       1:   24    1:   24    1:   44
           6       1:   24    1:   24   57:   69
           7       1:   24    1:   24   91:  111
           8       1:   24    1:   24  125:  136
New grid distribution:   3
           1       1:   24    1:   24   74:   90
           2       1:   24    1:   24   57:   73
           3       1:   24    1:   24  108:  124
           4       1:   24    1:   24  142:  180
           5       1:   24    1:   24    1:   39
           6       1:   24    1:   24   40:   56
           7       1:   24    1:   24   91:  107
           8       1:   24    1:   24  125:  141
Setting up quadratic distribution...
ExtMesh (bp) on 0 =    68 x    68 x    56 =      258944
PhiOnMesh: Number of (b)points on node 0 =                 6912
PhiOnMesh: nlist on node 0 =               468638
ts-Vha: -0.19477E-04 eV

stepf: Fermi-Dirac step function
ts-Vha:  0.16618E+01 eV

siesta: Program's energy decomposition (eV):
siesta: Ebs     =     -7284.662797
siesta: Eions   =     38004.836765
siesta: Ena     =      6995.286862
siesta: Ekin    =     14872.937393
siesta: Enl     =     -2453.314974
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       231.266297
siesta: DUscf   =        70.427362
siesta: DUext   =         0.000000
siesta: Exc     =     -8857.459190
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -27173.654675
siesta: Etot    =    -27145.693016
siesta: FreeEng =    -27145.735146

        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
   scf:    1   -27173.654675   -27145.693016   -27145.735146  1.640370 -4.212927  5.173454
timer: Routine,Calls,Time,% = IterSCF        1      51.572  22.49
ts-Vha:  0.12065E+01 eV
   scf:    2   -27148.080928   -27146.931325   -27146.972351  0.008259 -4.230710  3.913821
ts-Vha:  0.62613E+00 eV
   scf:    3   -27151.068915   -27149.057773   -27149.097638  0.008502 -4.259653  3.272707
ts-Vha:  0.27773E+00 eV
   scf:    4   -27152.681141   -27150.905379   -27150.945163  0.007640 -4.282789  3.527068
ts-Vha: -0.85210E+00 eV
   scf:    5   -27168.291522   -27160.899390   -27160.941841  0.062789 -4.418640  3.272287
ts-Vha:  0.81935E+00 eV
   scf:    6   -27163.635152   -27162.533725   -27162.576807  0.014534 -4.388852  2.878053
ts-Vha:  0.21055E+01 eV
   scf:    7   -27164.847204   -27163.966645   -27164.014362  0.023742 -4.394867  5.853152
ts-Vha: -0.35375E+01 eV
   scf:    8   -27155.327410   -27162.713139   -27162.761306  0.054693 -4.603562 10.618593
ts-Vha: -0.42906E+01 eV
   scf:    9   -27162.015877   -27162.614281   -27162.662494  0.016871 -4.623691 11.085429
ts-Vha:  0.12003E+02 eV
   scf:   10   -27027.021985   -27123.350282   -27123.407596  0.149812 -4.407673 36.145368
ts-Vha:  0.82380E+01 eV
   scf:   11   -27172.002564   -27152.571823   -27152.629137  0.057744 -4.450025 21.192909
ts-Vha:  0.10247E+02 eV
   scf:   12   -27128.444987   -27141.512999   -27141.566741  0.023193 -4.457817 28.241769
ts-Vha:  0.12135E+01 eV
   scf:   13   -27171.253788   -27165.282556   -27165.331452  0.083057 -4.565760  3.839564
ts-Vha: -0.15917E+00 eV
   scf:   14   -27165.650320   -27165.721551   -27165.768547  0.016236 -4.588523  1.064240
ts-Vha: -0.31649E+01 eV
   scf:   15   -27159.968829   -27163.722950   -27163.772639  0.031579 -4.664430  8.602233
ts-Vha: -0.24643E+01 eV
   scf:   16   -27165.408240   -27164.664068   -27164.712477  0.011733 -4.650770  6.447131
ts-Vha: -0.13074E+01 eV
   scf:   17   -27165.954689   -27165.410698   -27165.457981  0.009623 -4.630768  3.844405
ts-Vha: -0.86562E+00 eV
   scf:   18   -27165.770025   -27165.609526   -27165.656445  0.004198 -4.623312  2.638208
ts-Vha: -0.12737E+00 eV
   scf:   19   -27165.831672   -27165.763926   -27165.810502  0.005158 -4.607848  0.705829
ts-Vha:  0.11970E+01 eV
   scf:   20   -27165.153527   -27165.588426   -27165.636853  0.008859 -4.584036  2.620429
ts-Vha:  0.13572E+01 eV
   scf:   21   -27165.463785   -27165.528390   -27165.577431  0.000871 -4.580872  2.948471
ts-Vha:  0.20097E+00 eV
   scf:   22   -27165.822625   -27165.773531   -27165.820198  0.007585 -4.609474  0.275465
ts-Vha:  0.38303E-01 eV
   scf:   23   -27165.769919   -27165.774173   -27165.820825  0.001451 -4.612417  0.256938
ts-Vha:  0.12768E-01 eV
   scf:   24   -27165.771853   -27165.773965   -27165.820535  0.000702 -4.613345  0.316824
ts-Vha:  0.38549E+00 eV
   scf:   25   -27165.733027   -27165.763932   -27165.810459  0.002587 -4.605061  0.753369
ts-Vha: -0.22414E-01 eV
   scf:   26   -27165.758639   -27165.773296   -27165.819725  0.002659 -4.612916  0.405820
ts-Vha: -0.15288E-01 eV
   scf:   27   -27165.774246   -27165.773797   -27165.820224  0.000102 -4.612929  0.370023
ts-Vha:  0.10421E+00 eV
   scf:   28   -27165.777259   -27165.776582   -27165.823025  0.000677 -4.610467  0.079138
ts-Vha:  0.66351E-01 eV
   scf:   29   -27165.774597   -27165.775794   -27165.822234  0.000283 -4.610647  0.210441
ts-Vha:  0.10982E+00 eV
   scf:   30   -27165.776683   -27165.776631   -27165.823081  0.000407 -4.609882  0.035967
ts-Vha:  0.11812E+00 eV
   scf:   31   -27165.776645   -27165.776650   -27165.823112  0.000065 -4.610092  0.014968
ts-Vha:  0.12024E+00 eV
   scf:   32   -27165.776906   -27165.776814   -27165.823280  0.000325 -4.610161  0.013792
ts-Vha:  0.11768E+00 eV
   scf:   33   -27165.776821   -27165.776818   -27165.823285  0.000025 -4.610233  0.006170
ts-Vha:  0.11759E+00 eV
   scf:   34   -27165.776852   -27165.776836   -27165.823298  0.000055 -4.610607  0.003453
ts-Vha:  0.11733E+00 eV
   scf:   35   -27165.776821   -27165.776830   -27165.823302  0.000071 -4.610850  0.003423
ts-Vha:  0.11944E+00 eV
   scf:   36   -27165.776833   -27165.776832   -27165.823306  0.000026 -4.610700  0.007880
ts-Vha:  0.11761E+00 eV
   scf:   37   -27165.776836   -27165.776835   -27165.823307  0.000012 -4.610735  0.002404
ts-Vha:  0.11766E+00 eV
   scf:   38   -27165.776840   -27165.776838   -27165.823308  0.000027 -4.610829  0.002295
ts-Vha:  0.11766E+00 eV
   scf:   39   -27165.776841   -27165.776840   -27165.823309  0.000020 -4.610922  0.002045
ts-Vha:  0.11763E+00 eV
   scf:   40   -27165.776850   -27165.776845   -27165.823312  0.000042 -4.611048  0.001820
ts-Vha:  0.11764E+00 eV
   scf:   41   -27165.776847   -27165.776846   -27165.823312  0.000007 -4.611064  0.001301
ts-Vha:  0.11752E+00 eV
   scf:   42   -27165.776835   -27165.776842   -27165.823317  0.000066 -4.611331  0.000931

SCF Convergence by DM+H criterion
max |DM_out - DM_in|         :     0.0000663206
max |H_out - H_in|      (eV) :     0.0009312050
SCF cycle converged after 42 iterations

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

ts-Vha:  0.11752E+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=1098 nrows=1098 sparsity=.1811 nnzs=218382, 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 (6): 
  [ 73, 215, 180, 234, 252, 144 ]
transiesta: Matrix elements in % of full matrix:  50.30607 %

transiesta: mem of electrodes (static):                     2.53MB
transiesta: mem of global update arrays (static):          10.00MB
transiesta: mem of tri-diagonal matrices:                  18.51MB
transiesta: Total memory usage:                            31.04MB

transiesta: Charge distribution, target =    560.00000
Total charge                  [Q]  :    560.00000
Device                        [D]  :    298.04118
Left                          [E1] :    124.80510
Left                 / device [C1] :      6.17372
Right                         [E2] :    124.80177
Right                / device [C2] :      6.17824
Other                         [O]  :      0.00000
Excess charge                [dQ]  :  2.61480E-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:   296.298   124.805     4.981   124.802     5.690 -.342E+01
ts-Vha:  0.18632E+02 eV

siesta: Program's energy decomposition (eV):
siesta: Ebs     =    -22233.871288
siesta: Eions   =     38004.836765
siesta: Ena     =      6995.286862
siesta: Ekin    =     14262.518287
siesta: Enl     =     -2180.399580
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       469.017101
siesta: DUscf   =        75.101512
siesta: DUext   =         0.000000
siesta: Exc     =     -8714.154230
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -26927.775748
siesta: Etot    =    -27097.466815
siesta: FreeEng =    -27097.466815
ts: E-dN      =         0.000000
ts: Band Stru =    -14780.160870
ts: Kinetic   =     11893.451700
ts: Ion-elec  =   -748066.579618
ts: Eharris   =    -30308.211647
ts: Etot      =    -30477.902714
ts: FreeEng   =    -30477.902714

        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
ts-scf:    1   -30308.211647   -30477.902714   -30477.902714  0.128777 -4.611331 46.635834
timer: Routine,Calls,Time,% = TS             1      73.636   3.11
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   297.647   124.805     5.886   124.802     6.039 -.821E+00
ts-Vha:  0.45880E+01 eV
ts-scf:    2   -30586.392331   -30536.518493   -30536.518493  0.085298 -4.611331 11.586187
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   298.057   124.805     6.097   124.802     6.115 -.124E+00
ts-Vha:  0.82635E+00 eV
ts-scf:    3   -30552.610827   -30545.054964   -30545.054964  0.028379 -4.611331  1.995190
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   298.215   124.805     6.195   124.802     6.122 0.139E+00
ts-Vha: -0.59619E+00 eV
ts-scf:    4   -30549.284248   -30547.432414   -30547.432414  0.015239 -4.611331  2.865693
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   298.354   124.805     6.261   124.802     6.139 0.360E+00
ts-Vha: -0.17910E+01 eV
ts-scf:    5   -30549.891223   -30548.952778   -30548.952778  0.010771 -4.611331  6.144091
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   298.183   124.805     6.178   124.802     6.135 0.102E+00
ts-Vha: -0.41225E+00 eV
ts-scf:    6   -30545.152286   -30547.195799   -30547.195799  0.021181 -4.611331  1.593775
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   298.049   124.805     6.171   124.802     6.063 -.110E+00
ts-Vha:  0.72978E+00 eV
ts-scf:    7   -30542.907967   -30545.239741   -30545.239741  0.012579 -4.611331  2.046540
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   298.043   124.805     6.110   124.802     6.120 -.121E+00
ts-Vha:  0.78348E+00 eV
ts-scf:    8   -30544.755514   -30545.161818   -30545.161818  0.012684 -4.611331  1.797338
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   298.023   124.805     6.121   124.802     6.100 -.149E+00
ts-Vha:  0.93776E+00 eV
ts-scf:    9   -30544.685044   -30544.949838   -30544.949838  0.003790 -4.611331  1.503006
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   298.105   124.805     6.152   124.802     6.124 -.119E-01
ts-Vha:  0.19821E+00 eV
ts-scf:   10   -30547.515809   -30546.243990   -30546.243990  0.005088 -4.611331  0.504335
mix: Pulay -- inversion failed, > SVD [rank/size] 6 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   298.093   124.805     6.155   124.802     6.115 -.302E-01
ts-Vha:  0.29723E+00 eV
ts-scf:   11   -30545.923748   -30546.088952   -30546.088952  0.001647 -4.611331  0.162799
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   298.082   124.805     6.151   124.802     6.112 -.471E-01
ts-Vha:  0.38830E+00 eV
ts-scf:   12   -30545.781667   -30545.938969   -30545.938969  0.000689 -4.611331  0.119592
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   298.087   124.805     6.152   124.802     6.115 -.395E-01
ts-Vha:  0.34739E+00 eV
ts-scf:   13   -30546.079890   -30546.008237   -30546.008237  0.000427 -4.611331  0.023535
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   298.087   124.805     6.152   124.802     6.115 -.391E-01
ts-Vha:  0.34493E+00 eV
ts-scf:   14   -30546.016695   -30546.012388   -30546.012388  0.000088 -4.611331  0.019605
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   298.087   124.805     6.152   124.802     6.115 -.393E-01
ts-Vha:  0.34609E+00 eV
ts-scf:   15   -30546.007230   -30546.009849   -30546.009849  0.000031 -4.611331  0.016810
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   298.086   124.805     6.151   124.802     6.115 -.407E-01
ts-Vha:  0.35336E+00 eV
ts-scf:   16   -30545.983997   -30545.997166   -30545.997166  0.000069 -4.611331  0.005975
mix: Pulay -- inversion failed, > SVD [rank/size] 8 / 9
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:   298.086   124.805     6.151   124.802     6.115 -.407E-01
ts-Vha:  0.35372E+00 eV
ts-scf:   17   -30545.995763   -30545.996477   -30545.996477  0.000023 -4.611331  0.000321

SCF Convergence by DM+H+dQ criterion
max |DM_out - DM_in|         :     0.0000233076
max |H_out - H_in|      (eV) :     0.0003210411
     Q(TS) - Q(dev)          :    -0.0407295407
SCF cycle converged after 17 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:     235     249
ts-Vha:  0.35372E+00 eV

siesta: E_KS(eV) =           -27165.5606

siesta: E_KS - E_eggbox =    -27165.5606

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   15.607189  -25.668515  -18.702106
----------------------------------------
   Max    9.648869
   Res    2.645798    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    9.648869    constrained

Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar):      417.90      421.11      419.29        2.18        2.75      -15.58
(Free)E + p*V (eV/cell)   -28066.7623
Target enthalpy (eV/cell)   -27165.5606

transiesta: Charge distribution, target =    560.00000
Total charge                  [Q]  :    559.95927
Device                        [D]  :    298.08636
Left                          [E1] :    124.80510
Left                 / device [C1] :      6.15130
Right                         [E2] :    124.80177
Right                / device [C2] :      6.11475
Other                         [O]  :      0.00000
Excess charge                [dQ]  : -4.07295E-02


siesta: Program's energy decomposition (eV):
siesta: Ebs     =     -6726.953307
siesta: Eions   =     38004.836765
siesta: Ena     =      6995.286862
siesta: Ekin    =     14306.896502
siesta: Enl     =     -2173.109249
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       426.355123
siesta: DUscf   =        35.392098
siesta: DUext   =         0.000000
siesta: Exc     =     -8751.545149
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =    -27165.559864
siesta: Etot    =    -27165.560578
siesta: FreeEng =    -27165.560578
ts: E-dN      =         0.000000
ts: Band Stru =     -4329.781062
ts: Kinetic   =     11937.829916
ts: Ion-elec  =   -763791.230213
ts: Eharris   =    -30545.995763
ts: Etot      =    -30545.996477
ts: FreeEng   =    -30545.996477

siesta: Final energy (eV):
siesta:  Band Struct. =   -6726.953307
siesta:       Kinetic =   14306.896502
siesta:       Hartree =  375007.702300
siesta:       Edftu   =       0.000000
siesta:       Eso     =       0.000000
siesta:    Ext. field =       0.000000
siesta:   Exch.-corr. =   -8751.545149
siesta:  Ion-electron = -762779.860900
siesta:       Ion-ion =  355051.246669
siesta:       Ekinion =       0.000000
siesta:         Total =  -27165.560578
ts:         E-dN  =       0.000000
ts:     Band Stru =   -4329.781062
ts:       Kinetic =   11937.829916
ts:      Ion-elec = -763791.230213
ts:         Total =  -30545.996477
siesta:         Fermi =      -4.611331

siesta: Atomic forces (eV/Ang):
siesta:      1    0.021101   -0.005886    6.579556
siesta:      2    0.021102   -0.005895    6.579559
siesta:      3    0.028381   -0.005088    6.576385
siesta:      4    0.028381   -0.005090    6.576381
siesta:      5    0.007671    0.030843   -0.138228
siesta:      6    0.007662    0.030827   -0.138230
siesta:      7    0.009850    0.042255   -0.204064
siesta:      8    0.009860    0.042263   -0.204067
siesta:      9   -0.008003   -0.009896   -0.085211
siesta:     10   -0.007985   -0.009903   -0.085208
siesta:     11    0.014589    0.030299   -0.110635
siesta:     12    0.014597    0.030316   -0.110627
siesta:     13    0.005993    0.009683   -0.114840
siesta:     14    0.005966    0.009694   -0.114829
siesta:     15    0.031752   -0.004891   -0.169099
siesta:     16    0.031751   -0.004878   -0.169098
siesta:     17    0.118314    0.065136    0.027109
siesta:     18    0.118333    0.065150    0.027087
siesta:     19   -0.141961    0.021562    0.019986
siesta:     20   -0.141937    0.021572    0.019979
siesta:     21    0.030698   -0.077875    0.289423
siesta:     22    0.030635   -0.077879    0.289406
siesta:     23    0.011153    0.025316   -0.169742
siesta:     24    0.011190    0.025327   -0.169655
siesta:     25   -0.116461   -0.617732    0.236207
siesta:     26   -0.115468   -0.618143    0.237844
siesta:     27   -0.016519    0.820432    0.185959
siesta:     28   -0.017656    0.820388    0.185393
siesta:     29    0.144867   -0.821319   -1.567845
siesta:     30    0.146210   -0.824293   -1.569863
siesta:     31   -0.002364   -1.128621   -2.094137
siesta:     32   -0.003878   -1.132109   -2.096367
siesta:     33   -3.333521    0.462416    6.092537
siesta:     34   -3.334051    0.459277    6.088638
siesta:     35    3.523844    1.876198    6.250680
siesta:     36    3.523918    1.872411    6.248741
siesta:     37   -2.156088    1.452222   -9.648869
siesta:     38   -2.155836    1.452712   -9.648802
siesta:     39    7.343220    2.569617   -0.134540
siesta:     40    7.343335    2.569828   -0.134175
siesta:     41   -1.079566   -1.913114   -5.142229
siesta:     42   -1.079916   -1.912600   -5.141852
siesta:     43   -0.323216    0.074691   -0.295803
siesta:     44   -0.323219    0.074844   -0.296212
siesta:     45   -3.904393   -1.876597    6.547025
siesta:     46   -3.904372   -1.876404    6.546854
siesta:     47    0.548256    1.127805   -1.686707
siesta:     48    0.548103    1.127729   -1.686539
siesta:     49    0.410881    0.772801    6.786115
siesta:     50    0.410669    0.772784    6.786111
siesta:     51    0.614872    0.342309   -0.391836
siesta:     52    0.614827    0.342231   -0.391757
siesta:     53   -0.438682   -0.267111    0.423296
siesta:     54   -0.438719   -0.267182    0.423207
siesta:     55    1.240638    0.072321   -5.838785
siesta:     56    1.240465    0.072117   -5.838773
siesta:     57    3.158321   -6.484601    0.843411
siesta:     58    3.158314   -6.484386    0.843383
siesta:     59   -0.230597    5.107653   -7.170887
siesta:     60   -0.230612    5.107744   -7.170851
siesta:     61   -0.334949    0.342627    0.168958
siesta:     62   -0.334936    0.342585    0.168966
siesta:     63   -5.664279   -0.856667    2.764938
siesta:     64   -5.664214   -0.856668    2.764959
siesta:     65    0.512881   -4.290969   -0.020052
siesta:     66    0.513006   -4.290975   -0.020036
siesta:     67   -4.824542   -4.837801    0.147892
siesta:     68   -4.824542   -4.837750    0.147901
siesta:     69    0.324792    0.364814   -0.439606
siesta:     70    0.324782    0.364839   -0.439672
siesta:     71   -0.449711   -0.513523    0.384312
siesta:     72   -0.449715   -0.513486    0.384241
siesta:     73    1.302590    0.082805   -0.771172
siesta:     74    1.302591    0.082578   -0.771156
siesta:     75   -0.126449   -2.974330   -2.460820
siesta:     76   -0.126344   -2.974086   -2.460671
siesta:     77    1.429793    6.780691   -6.264331
siesta:     78    1.429771    6.780709   -6.264238
siesta:     79   -0.178548    0.348907    0.585081
siesta:     80   -0.178490    0.348744    0.584735
siesta:     81    0.042631    2.513121    5.662122
siesta:     82    0.042399    2.513187    5.661981
siesta:     83    5.665540   -7.280923   -1.114818
siesta:     84    5.665732   -7.280625   -1.114325
siesta:     85    4.932662   -3.399684    7.384185
siesta:     86    4.932210   -3.399353    7.384126
siesta:     87   -0.402011   -3.525411   -6.145681
siesta:     88   -0.398862   -3.525910   -6.144446
siesta:     89    0.075299    3.047342   -5.979480
siesta:     90    0.072408    3.046715   -5.983664
siesta:     91    0.023538   -0.092242    1.355589
siesta:     92    0.020698   -0.093532    1.353931
siesta:     93   -0.001050   -0.203955    1.525555
siesta:     94    0.001600   -0.205155    1.527673
siesta:     95   -0.066900    0.054357   -0.067844
siesta:     96   -0.067066    0.053286   -0.068594
siesta:     97    0.057925    0.012926   -0.054043
siesta:     98    0.058342    0.011907   -0.055723
siesta:     99    0.008187   -0.000941    0.057235
siesta:    100    0.008182   -0.000956    0.057237
siesta:    101   -0.008534   -0.035946   -0.078254
siesta:    102   -0.008515   -0.035965   -0.078343
siesta:    103   -0.003640    0.060943   -0.042003
siesta:    104   -0.003646    0.060952   -0.042012
siesta:    105    0.000958   -0.063381   -0.038467
siesta:    106    0.000964   -0.063356   -0.038495
siesta:    107    0.002791   -0.000370    0.165730
siesta:    108    0.002809   -0.000369    0.165732
siesta:    109   -0.001344   -0.006046    0.166807
siesta:    110   -0.001362   -0.006030    0.166806
siesta:    111    0.010925   -0.012787    0.123287
siesta:    112    0.010936   -0.012766    0.123291
siesta:    113   -0.022318   -0.012063    0.123642
siesta:    114   -0.022328   -0.012055    0.123644
siesta:    115    0.006566    0.007431    0.215371
siesta:    116    0.006566    0.007435    0.215366
siesta:    117    0.006496    0.006588    0.209675
siesta:    118    0.006496    0.006602    0.209678
siesta:    119   -0.014024   -0.013971   -6.401184
siesta:    120   -0.014024   -0.013971   -6.401184
siesta:    121   -0.014115   -0.017938   -6.401171
siesta:    122   -0.014114   -0.017928   -6.401177
siesta: ----------------------------------------
siesta:    Tot   15.607189  -25.668515  -18.702106

siesta: Stress tensor (static) (eV/Ang**3):
siesta:     0.260833   -0.009794    0.001813
siesta:    -0.009725    0.262830    0.001433
siesta:     0.001715    0.001358    0.261700

siesta: Cell volume =       3442.489509 Ang**3

siesta: Pressure (static):
siesta:                Solid            Molecule  Units
siesta:          -0.00285120         -0.00190048  Ry/Bohr**3
siesta:          -0.26178779         -0.17449538  eV/Ang**3
siesta:        -419.43482084       -279.57544479  kBar
(Free)E+ p_basis*V_orbitals  =      -27119.918539
(Free)Eharris+ p_basis*V_orbitals  =      -27119.917825

siesta: Electric dipole (a.u.)  =    0.000000    0.000000   -0.276233
siesta: Electric dipole (Debye) =    0.000000    0.000000   -0.702114
ts-Vha:  0.35372E+00 eV

dhscf: Vacuum level (max, mean) =    0.014176   -0.017991 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   0:56:50
Job completed
