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:   7-OCT-2026  21:54:58

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

reinit: Reading from standard input
reinit: Dumped input in INPUT_TMP.07416
************************** Dump of input data file ****************************
SystemName       GNR_6unit       # Descriptive name of the system
SystemLabel      scat            # Short name for naming files
%include STRUCT.fdf
%include BASIS.fdf
%include TS.fdf
%include KPT.fdf
SolutionMethod      transiesta
XC.functional       GGA
XC.authors          PBE
MeshCutoff          100.0 Ry
SaveHS              T
MaxSCFIterations      500           # Default: 50
DM.MixingWeight       0.10          # Default: 0.25
DM.NumberPulay        3             # Default: 0
DM.PulayOnFile        F             # SystemLabel.P1, SystemLabel.P2
DM.Tolerance          1.d-4         # Default: 1.d-4
DM.UseSaveDM          T             # because of the bug
Diag.ParallelOverK    T
TS.SCF.DM.Tolerance 1.d-4
TS.SCF.dQ.Tolerance 1.d-0
************************** End of input data file *****************************

reinit: -----------------------------------------------------------------------
reinit: System Name: GNR_6unit
reinit: -----------------------------------------------------------------------
reinit: System Label: scat
reinit: -----------------------------------------------------------------------

initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number:   1 Atomic number:    6 Label: C
 
Ground state valence configuration:   2s02  2p02
Reading pseudopotential information in formatted form from C.psf

Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.54
2p( 2.00) rc: 1.54
3d( 0.00) rc: 1.54
4f( 0.00) rc: 1.54
For C, standard SIESTA heuristics set lmxkb to 2
 (one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.

<basis_specs>
===============================================================================
C                    Z=   6    Mass=  12.010        Charge= 0.17977+309
Lmxo=1 Lmxkb= 2    BasisType=split      Semic=F
L=0  Nsemic=0  Cnfigmx=2
          i=1  nzeta=1  polorb=0  (2s)
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000    
            lambdas:    1.0000    
L=1  Nsemic=0  Cnfigmx=2
          i=1  nzeta=1  polorb=0  (2p)
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000    
            lambdas:    1.0000    
-------------------------------------------------------------------------------
L=0  Nkbl=1  erefs: 0.17977+309
L=1  Nkbl=1  erefs: 0.17977+309
L=2  Nkbl=1  erefs: 0.17977+309
===============================================================================
</basis_specs>

atom: Called for C                     (Z =   6)

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=  1.5227
V l=1 = -2*Zval/r beyond r=  1.5227
V l=2 = -2*Zval/r beyond r=  1.5227
All V_l potentials equal beyond r=  1.5227
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r=  1.5227

VLOCAL1: 99.0% of the norm of Vloc inside     18.722 Ry
VLOCAL1: 99.9% of the norm of Vloc inside     42.668 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    1.83678
atom: Maximum radius for r*vlocal+2*Zval:    1.58088
GHOST: No ghost state for L =  0
GHOST: No ghost state for L =  1
GHOST: No ghost state for L =  2

KBgen: Kleinman-Bylander projectors: 
   l= 0   rc=  1.704034   el= -1.009801   Ekb=  5.335044   kbcos=  0.316824
   l= 1   rc=  1.704034   el= -0.388707   Ekb= -3.785862   kbcos= -0.366464
   l= 2   rc=  1.791422   el=  0.001971   Ekb= -0.970471   kbcos= -0.009212

KBgen: Total number of Kleinman-Bylander projectors:    9
atom: -------------------------------------------------------------------------

atom: SANKEY-TYPE ORBITALS:

SPLIT: Orbitals with angular momentum L= 0

SPLIT: Basis orbitals for state 2s

SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift=  0.020000 Ry

   izeta = 1
                 lambda =    1.000000
                     rc =    4.088342
                 energy =   -0.989105
                kinetic =    0.904439
    potential(screened) =   -1.893544
       potential(ionic) =   -5.484581

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 =    4.870301
                 energy =   -0.368906
                kinetic =    2.520369
    potential(screened) =   -2.889275
       potential(ionic) =   -6.370528
atom: Total number of Sankey-type orbitals:  4

atm_pop: Valence configuration (for local Pseudopot. screening):
 2s( 2.00)                                                            
 2p( 2.00)                                                            
Vna: chval, zval:    4.00000   4.00000

Vna:  Cut-off radius for the neutral-atom potential:   4.870301
comcore: Pseudo-core radius Rcore=  1.791422

atom: _________________________________________________________________________

prinput: Basis input ----------------------------------------------------------

PAO.BasisType split     

%block ChemicalSpeciesLabel
    1    6 C                       # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel

%block PAO.Basis                 # Define Basis set
C                     2                    # Species label, number of l-shells
 n=2   0   1                         # n, l, Nzeta 
   4.088   
   1.000   
 n=2   1   1                         # n, l, Nzeta 
   4.870   
   1.000   
%endblock PAO.Basis

prinput: ----------------------------------------------------------------------

coor:   Atomic-coordinates input format  =     Cartesian coordinates
coor:                                          (in Angstroms)

siesta: Atomic coordinates (Bohr) and species
siesta:     18.89727   0.00000   0.00000  1        1
siesta:     18.89727   0.00000   2.67396  1        2
siesta:     18.89727   2.31572   4.01095  1        3
siesta:     18.89727   2.31572   6.68491  1        4
siesta:     18.89727   0.00000   8.02189  1        5
siesta:     18.89727   0.00000  10.69585  1        6
siesta:     18.89727   2.31572  12.03284  1        7
siesta:     18.89727   2.31572  14.70680  1        8
siesta:     18.89727   0.00000  16.04378  1        9
siesta:     18.89727   0.00000  18.71774  1       10
siesta:     18.89727   2.31572  20.05473  1       11
siesta:     18.89727   2.31572  22.72869  1       12
siesta:     18.89727   0.00000  24.06567  1       13
siesta:     18.89727   0.00000  26.73964  1       14
siesta:     18.89727   2.31572  28.07662  1       15
siesta:     18.89727   2.31572  30.75058  1       16
siesta:     18.89727   0.00000  32.08756  1       17
siesta:     18.89727   0.00000  34.76153  1       18
siesta:     18.89727   2.31572  36.09851  1       19
siesta:     18.89727   2.31572  38.77247  1       20
siesta:     18.89727   0.00000  40.10945  1       21
siesta:     18.89727   0.00000  42.78342  1       22
siesta:     18.89727   2.31572  44.12040  1       23
siesta:     18.89727   2.31572  46.79436  1       24

siesta: System type = slab      

initatomlists: Number of atoms, orbitals, and projectors:     24    96   216

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                    =        1
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                        = 3
mix.SCF:    Linear mixing weight                 =     0.100000
mix.SCF:    Mixing weight                        =     0.100000
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 0.1000
  weight.linear 0.1000
  history 3
%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:    96.000000
Total ionic charge:    96.000000

* ProcessorY, Blocksize:    2  12


* Orbital distribution balance (max,min):    12    12

k-point displ. along   2 input, could be:     0.00    0.50
 Kpoints in:           31 . Kpoints trimmed:           31

siesta: k-grid: Number of k-points =    31
siesta: k-grid: Cutoff (effective) =    10.000 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid:    1   0   0      0.000
siesta: k-grid:    0  60   0      0.000
siesta: k-grid:    0   0   1      0.000
 
diag: Algorithm                                     = D&C
diag: Parallel over k                               =   T
diag: Use parallel 2D distribution                  =   T
diag: Parallel block-size                           = 12
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:     1 x     5 x     3  =      15
superc: Number of atoms, orbitals, and projectors:    360   1440   3240
 
k-point displ. along   2 input, could be:     0.00    0.50
 Kpoints in:           31 . Kpoints trimmed:           31

transiesta: k-grid: Number of Green function k-points =    31
transiesta: k-grid: Supercell and displacements
transiesta: k-grid:    1   0   0      0.000
transiesta: k-grid:    0  60   0      0.000
transiesta: k-grid:    0   0   1      0.000
 
ts: **************************************************************
ts: Voltage                                         =    0.0000 Volts
ts: Save H and S matrices                           =    T
ts: Electronic temperature                          =  299.986869 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                            = 0.100E+01
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                                       = scat.TSGFLeft
ts:   Reuse existing GF-file                        =    T
ts:   Electrode TSHS file                           = elec.TSHS
ts:   # atoms used in electrode                     =    4
ts:   Electrode Bloch unity [E1 x E2 x E3]          = 1 x 1 x 1
ts:   Position in geometry                          = 1 -- 4
ts:   Semi-infinite direction for electrode         = negative wrt. E3
ts:   Chemical shift                                =    0.000000 eV
ts:   Electronic temperature                        =  299.986869 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)     =    0.7075 Ang
ts: >> Right
ts:   Electrode cell pivoting: E1, E2, E3           = A1, A2, A3
ts:   GF file                                       = scat.TSGFRight
ts:   Reuse existing GF-file                        =    T
ts:   Electrode TSHS file                           = elec.TSHS
ts:   # atoms used in electrode                     =    4
ts:   Electrode Bloch unity [E1 x E2 x E3]          = 1 x 1 x 1
ts:   Position in geometry                          = 21 -- 24
ts:   Semi-infinite direction for electrode         = positive wrt. E3
ts:   Chemical shift                                =    0.000000 eV
ts:   Electronic temperature                        =  299.986869 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)     =    0.7075 Ang
ts:  ----------------- Contour ----------------- 
ts:            >> Residual contour << 
ts: Pole chemical potential                         =    0.0000 eV
ts:    Chemical potential temperature               =  299.9869 K
ts:    Number of poles                              =   16
ts:    Top energy point                             =    2.5988 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:
   ## (4): Elec.Left
     [ 1 -- 4 ]
   ## (4): Elec.Right
     [ 21 -- 24 ]
   -- (16): Device
     [ 5 -- 20 ]
 
  <sparsity:elec.TSHS
    nrows_g=16 nrows=16 sparsity=9.2500 nnzs=2368, refcount: 3>
  <sparsity:(TM [--,--, 0] of: elec.TSHS)
    nrows_g=16 nrows=16 sparsity=4.5000 nnzs=1152, refcount: 3>
  <sparsity:(TM [--,--,-1] of: elec.TSHS)
    nrows_g=16 nrows=16 sparsity=2.2500 nnzs=576, refcount: 3>
 Left principal cell is extending out with 32 elements:
    Atom 1 connects with atom 4
    Orbital 3 connects with orbital 15
    Hamiltonian value: |H(3,255)|@R=-2 =  0.282E-03 eV
    Overlap          :  S(3,255)|@R=-2 = -0.122E-07

Calculating all surface Green functions for: Left
 Fermi level shift in electrode (chemical potential) :        0.00000  eV
 Atoms available    / used atoms   :      4 /      4
 Orbitals available / used orbitals:     16 /     16
 Total self-energy calculations: 1581
 Saving surface Green functions in: scat.TSGFLeft
 Estimated file size:      6.418 MB
 Lopez Sancho, Lopez Sancho & Rubio recursive surface self-energy calculation...
 Lopez Sancho, Lopez Sancho & Rubio: Mean/std iterations:     4.5421 /     0.7377
 Lopez Sancho, Lopez Sancho & Rubio: Min/Max iterations :          4 /          9
Done creating 'scat.TSGFLeft'.

  <sparsity:elec.TSHS
    nrows_g=16 nrows=16 sparsity=9.2500 nnzs=2368, refcount: 3>
  <sparsity:(TM [--,--, 0] of: elec.TSHS)
    nrows_g=16 nrows=16 sparsity=4.5000 nnzs=1152, refcount: 3>
  <sparsity:(TM [--,--, 1] of: elec.TSHS)
    nrows_g=16 nrows=16 sparsity=2.2500 nnzs=576, refcount: 3>
 Right principal cell is extending out with 32 elements:
    Atom 4 connects with atom 1
    Orbital 15 connects with orbital 3
    Hamiltonian value: |H(15,163)|@R=2 =  0.282E-03 eV
    Overlap          :  S(15,163)|@R=2 = -0.122E-07

Calculating all surface Green functions for: Right
 Fermi level shift in electrode (chemical potential) :        0.00000  eV
 Atoms available    / used atoms   :      4 /      4
 Orbitals available / used orbitals:     16 /     16
 Total self-energy calculations: 1581
 Saving surface Green functions in: scat.TSGFRight
 Estimated file size:      6.418 MB
 Lopez Sancho, Lopez Sancho & Rubio recursive surface self-energy calculation...
 Lopez Sancho, Lopez Sancho & Rubio: Mean/std iterations:     4.5421 /     0.7377
 Lopez Sancho, Lopez Sancho & Rubio: Min/Max iterations :          4 /          9
Done creating 'scat.TSGFRight'.


                     ====================================
                        Single-point calculation
                     ====================================

superc: Internal auxiliary supercell:     1 x     5 x     3  =      15
superc: Number of atoms, orbitals, and projectors:    360   1440   3240

outcell: Unit cell vectors (Ang):
       20.000000    0.000000    0.000000
        0.000000    2.450852    0.000000
        0.000000    0.000000   25.470000

outcell: Cell vector modules (Ang)   :   20.000000    2.450852   25.470000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :   1248.4640
<dSpData1D:S at geom step 0
  <sparsity:sparsity for geom step 0
    nrows_g=96 nrows=12 sparsity=.1927 nnzs=1776, refcount: 7>
  <dData1D:(new from dSpData1D) n=1776, 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=96 nrows=12 sparsity=.1927 nnzs=1776, refcount: 8>
  <dData2D:DM n=1776 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:      19      52
New grid distribution:   1
           1       1:   64    1:    4    1:   20
           2       1:   64    1:    4   21:   40
           3       1:   64    1:    4   41:   60
           4       1:   64    1:    4   61:   80
           5       1:   64    5:    8    1:   20
           6       1:   64    5:    8   21:   40
           7       1:   64    5:    8   41:   60
           8       1:   64    5:    8   61:   80

InitMesh: MESH =   128 x    16 x   160 =      327680
InitMesh: (bp) =    64 x     8 x    80 =       40960
InitMesh: Mesh cutoff (required, used) =   100.000   109.065 Ry
ExtMesh (bp) on 0 =   100 x    40 x    56 =      224000
New grid distribution:   2
           1      33:   64    1:    8    1:   20
           2       1:   32    1:    8   21:   40
           3      33:   64    1:    8   41:   60
           4       1:   32    1:    8   61:   80
           5       1:   32    1:    8    1:   20
           6      33:   64    1:    8   21:   40
           7       1:   32    1:    8   41:   60
           8      33:   64    1:    8   61:   80
New grid distribution:   3
           1      33:   64    1:    8    1:   20
           2       1:   32    1:    8   21:   40
           3      33:   64    1:    8   41:   60
           4       1:   32    1:    8   61:   80
           5       1:   32    1:    8    1:   20
           6      33:   64    1:    8   21:   40
           7       1:   32    1:    8   41:   60
           8      33:   64    1:    8   61:   80
Setting up quadratic distribution...
ExtMesh (bp) on 0 =    68 x    44 x    56 =      167552
PhiOnMesh: Number of (b)points on node 0 =                 5120
PhiOnMesh: nlist on node 0 =                30320
ts-Vha:  0.23317E-08 eV

stepf: Fermi-Dirac step function
ts-Vha: -0.11978E-01 eV

siesta: Program's energy decomposition (eV):
siesta: Ebs     =     -1506.094457
siesta: Eions   =      6134.337022
siesta: Ena     =      1273.386215
siesta: Ekin    =      2460.781154
siesta: Enl     =      -238.654507
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =        84.015036
siesta: DUscf   =         2.945052
siesta: DUext   =         0.000000
siesta: Exc     =     -1310.747432
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =     -3830.309277
siesta: Etot    =     -3862.611504
siesta: FreeEng =     -3862.613900

        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
   scf:    1    -3830.309277    -3862.611504    -3862.613900  1.440701 -4.571263  1.840801
timer: Routine,Calls,Time,% = IterSCF        1       0.268  36.19
ts-Vha: -0.11974E-01 eV
   scf:    2    -3862.615523    -3862.613514    -3862.615910  0.000794 -4.721647  1.655298
ts-Vha: -0.11959E-01 eV
   scf:    3    -3862.630476    -3862.622036    -3862.624433  0.007056 -6.066568  0.003765
ts-Vha: -0.12018E-01 eV
   scf:    4    -3862.622041    -3862.622040    -3862.624437  0.000156 -6.066663  0.001278
ts-Vha: -0.12010E-01 eV
   scf:    5    -3862.622040    -3862.622040    -3862.624437  0.000006 -6.066865  0.000983

SCF Convergence by DM+H criterion
max |DM_out - DM_in|         :     0.0000055785
max |H_out - H_in|      (eV) :     0.0009825641
SCF cycle converged after 5 iterations

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

ts-Vha: -0.12010E-01 eV

transiesta: created H and S sparsity pattern:
  <sparsity:(M of: G ((UC of: T T T sparsity for geom step 0)))
    nrows_g=96 nrows=96 sparsity=.3160 nnzs=2912, 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 (7): 
  [ 4, [16] * 5, 12 ]
transiesta: Matrix elements in % of full matrix:  43.40278 %

transiesta: mem of electrodes (static):                     0.01MB
transiesta: mem of global update arrays (static):           0.13MB
transiesta: mem of tri-diagonal matrices:                   0.12MB
transiesta: Total memory usage:                             0.26MB

transiesta: Charge distribution, target =     96.00000
Total charge                  [Q]  :     96.00000
Device                        [D]  :     62.27156
Left                          [E1] :     14.27168
Left                 / device [C1] :      1.72838
Right                         [E2] :     14.27131
Right                / device [C2] :      1.72856
Other                         [O]  :      1.72851
Excess charge                [dQ]  :  1.42109E-14

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:    62.272    14.272     1.728    14.271     1.728 -.589E-03
ts-Vha: -0.13701E-01 eV

siesta: Program's energy decomposition (eV):
siesta: Ebs     =     -1505.259462
siesta: Eions   =      6134.337022
siesta: Ena     =      1273.386215
siesta: Ekin    =      2463.490039
siesta: Enl     =      -240.766524
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =        83.510402
siesta: DUscf   =         2.937343
siesta: DUext   =         0.000000
siesta: Exc     =     -1310.857836
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =     -3862.652729
siesta: Etot    =     -3862.637383
siesta: FreeEng =     -3862.637383
ts: E-dN      =         0.000000
ts: Band Stru =     -1038.273248
ts: Kinetic   =      1671.129595
ts: Ion-elec  =    -39359.067277
ts: Eharris   =     -4574.270049
ts: Etot      =     -4574.254703
ts: FreeEng   =     -4574.254703

        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
ts-scf:    1    -4574.270049    -4574.254703    -4574.254703  0.002558 -6.066865  0.010497
timer: Routine,Calls,Time,% = TS             1       0.243  13.78
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:    62.273    14.272     1.728    14.271     1.728 -.244E-03
ts-Vha: -0.12768E-01 eV
ts-scf:    2    -4574.265198    -4574.259954    -4574.259954  0.000123 -6.066865  0.002876
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:    62.273    14.272     1.728    14.271     1.728 -.169E-03
ts-Vha: -0.12616E-01 eV
ts-scf:    3    -4574.262716    -4574.261335    -4574.261335  0.000015 -6.066865  0.001370
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:    62.273    14.272     1.728    14.271     1.728 -.152E-03
ts-Vha: -0.12567E-01 eV
ts-scf:    4    -4574.262568    -4574.261952    -4574.261952  0.000011 -6.066865  0.001058
ts-q:         D        E1        C1        E2        C2        dQ
ts-q:    62.273    14.272     1.728    14.271     1.728 -.137E-03
ts-Vha: -0.12523E-01 eV
ts-scf:    5    -4574.263924    -4574.262938    -4574.262938  0.000021 -6.066865  0.000370

SCF Convergence by DM+H+dQ criterion
max |DM_out - DM_in|         :     0.0000206534
max |H_out - H_in|      (eV) :     0.0003702959
     Q(TS) - Q(dev)          :    -0.0001371949
SCF cycle converged after 5 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:      19      52
ts-Vha: -0.12523E-01 eV

siesta: E_KS(eV) =            -3862.6456

siesta: E_KS - E_eggbox =     -3862.6456

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.000000   -0.000000    0.095164
----------------------------------------
   Max    0.064948
   Res    0.016776    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.064948    constrained

Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar):        0.08      105.35      106.39        0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -3917.6657
Target enthalpy (eV/cell)    -3862.6456

transiesta: Charge distribution, target =     96.00000
Total charge                  [Q]  :     95.99986
Device                        [D]  :     62.27265
Left                          [E1] :     14.27168
Left                 / device [C1] :      1.72778
Right                         [E2] :     14.27131
Right                / device [C2] :      1.72793
Other                         [O]  :      1.72851
Excess charge                [dQ]  : -1.37195E-04


siesta: Program's energy decomposition (eV):
siesta: Ebs     =     -1505.207598
siesta: Eions   =      6134.337022
siesta: Ena     =      1273.386215
siesta: Ekin    =      2463.500159
siesta: Enl     =      -240.766913
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =        83.500260
siesta: DUscf   =         2.936531
siesta: DUext   =         0.000000
siesta: Exc     =     -1310.864848
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =     -3862.646604
siesta: Etot    =     -3862.645618
siesta: FreeEng =     -3862.645618
ts: E-dN      =         0.000000
ts: Band Stru =     -1038.310302
ts: Kinetic   =      1671.139715
ts: Ion-elec  =    -39359.140816
ts: Eharris   =     -4574.263924
ts: Etot      =     -4574.262938
ts: FreeEng   =     -4574.262938

siesta: Final energy (eV):
siesta:  Band Struct. =   -1505.207598
siesta:       Kinetic =    2463.500159
siesta:       Hartree =   18470.723021
siesta:       Edftu   =       0.000000
siesta:       Eso     =       0.000000
siesta:    Ext. field =       0.000000
siesta:   Exch.-corr. =   -1310.864848
siesta:  Ion-electron =  -39439.883940
siesta:       Ion-ion =   15953.879990
siesta:       Ekinion =       0.000000
siesta:         Total =   -3862.645618
ts:         E-dN  =       0.000000
ts:     Band Stru =   -1038.310302
ts:       Kinetic =    1671.139715
ts:      Ion-elec =  -39359.140816
ts:         Total =   -4574.262938
siesta:         Fermi =      -6.066865

siesta: Atomic forces (eV/Ang):
siesta:      1   -0.000000    0.000000   -0.041054
siesta:      2   -0.000000    0.000000    0.040963
siesta:      3   -0.000000    0.000000   -0.017607
siesta:      4   -0.000000   -0.000000    0.064903
siesta:      5    0.000000    0.000000   -0.023845
siesta:      6   -0.000000   -0.000000   -0.010775
siesta:      7   -0.000000    0.000000   -0.001832
siesta:      8   -0.000000    0.000000    0.004356
siesta:      9   -0.000000   -0.000000    0.017789
siesta:     10   -0.000000   -0.000000    0.031139
siesta:     11   -0.000000    0.000000   -0.016512
siesta:     12   -0.000000    0.000000   -0.011209
siesta:     13   -0.000000    0.000000   -0.001771
siesta:     14   -0.000000   -0.000000    0.004330
siesta:     15   -0.000000   -0.000000    0.017814
siesta:     16   -0.000000    0.000000    0.031131
siesta:     17   -0.000000   -0.000000   -0.016530
siesta:     18   -0.000000   -0.000000   -0.011159
siesta:     19   -0.000000    0.000000   -0.002178
siesta:     20    0.000000    0.000000    0.011152
siesta:     21   -0.000000    0.000000   -0.012826
siesta:     22   -0.000000   -0.000000    0.064948
siesta:     23   -0.000000   -0.000000   -0.054433
siesta:     24   -0.000000   -0.000000    0.028371
siesta: ----------------------------------------
siesta:    Tot   -0.000000   -0.000000    0.095164

siesta: Stress tensor (static) (eV/Ang**3):
siesta:     0.000051    0.000000    0.000000
siesta:    -0.000000    0.065756   -0.000000
siesta:     0.000000    0.000000    0.066403

siesta: Cell volume =       1248.464009 Ang**3

siesta: Pressure (static):
siesta:                Solid            Molecule  Units
siesta:          -0.00047998         -0.00048063  Ry/Bohr**3
siesta:          -0.04407019         -0.04412957  eV/Ang**3
siesta:         -70.60898738        -70.70413734  kBar
(Free)E+ p_basis*V_orbitals  =       -3859.226620
(Free)Eharris+ p_basis*V_orbitals  =       -3859.227606

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

cite: Please see "scat.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:   7-OCT-2026  21:55:02
Job completed
