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:  12-OCT-2026  13:10:42

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

reinit: Reading from standard input
reinit: Dumped input in INPUT_TMP.88310
************************** Dump of input data file ****************************
#(1) General system descriptors
SystemName       Left           # Descriptive name of the system
SystemLabel      Left           # Short name for naming files
%include STRUCT.fdf
%include KPT.fdf
%include BASIS.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       0.05          # 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          .true.        # because of the bug
SCFMustConverge       .true.
NeglNonOverlapInt     F             # Default: F
#(5) Eigenvalue problem: order-N or diagonalization
SolutionMethod        Diagon
ElectronicTemperature 300.0 K       # Default: 300.0 K
Diag.ParallelOverK    true
TS.HS.Save .true.
TS.DE.Save .true.
************************** End of input data file *****************************

reinit: -----------------------------------------------------------------------
reinit: System Name: Left
reinit: -----------------------------------------------------------------------
reinit: System Label: Left
reinit: -----------------------------------------------------------------------

initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number:   1 Atomic number:   14 Label: Si
 
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
For Si, standard SIESTA heuristics set lmxkb to 2
 (one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.

<basis_specs>
===============================================================================
Si                   Z=  14    Mass=  28.090        Charge= 0.17977+309
Lmxo=1 Lmxkb= 2    BasisType=split      Semic=F
L=0  Nsemic=0  Cnfigmx=3
          i=1  nzeta=1  polorb=0  (3s)
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000    
            lambdas:    1.0000    
L=1  Nsemic=0  Cnfigmx=3
          i=1  nzeta=1  polorb=0  (3p)
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000    
            lambdas:    1.0000    
-------------------------------------------------------------------------------
L=0  Nkbl=1  erefs: 0.17977+309
L=1  Nkbl=1  erefs: 0.17977+309
L=2  Nkbl=1  erefs: 0.17977+309
===============================================================================
</basis_specs>

atom: Called for Si                    (Z =  14)

read_vps: Pseudopotential generation method:
read_vps: ATM3      Troullier-Martins                       
Valence charge for ps generation:    4.00000

read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction

xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r=  2.0104
V l=1 = -2*Zval/r beyond r=  2.0873
V l=2 = -2*Zval/r beyond r=  2.1670
All V_l potentials equal beyond r=  2.0873
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r=  2.1670

VLOCAL1: 99.0% of the norm of Vloc inside      9.963 Ry
VLOCAL1: 99.9% of the norm of Vloc inside     22.707 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    2.48649
atom: Maximum radius for r*vlocal+2*Zval:    2.16704
GHOST: No ghost state for L =  0
GHOST: No ghost state for L =  1
GHOST: No ghost state for L =  2

KBgen: Kleinman-Bylander projectors: 
   l= 0   rc=  2.306811   el= -0.791441   Ekb=  5.258410   kbcos=  0.290410
   l= 1   rc=  2.425092   el= -0.300632   Ekb=  1.907369   kbcos=  0.287452
   l= 2   rc=  2.549439   el=  0.001958   Ekb= -1.814564   kbcos= -0.057011

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

atom: SANKEY-TYPE ORBITALS:

SPLIT: Orbitals with angular momentum L= 0

SPLIT: Basis orbitals for state 3s

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

   izeta = 1
                 lambda =    1.000000
                     rc =    5.007352
                 energy =   -0.772735
                kinetic =    0.581259
    potential(screened) =   -1.353994
       potential(ionic) =   -3.769451

SPLIT: Orbitals with angular momentum L= 1

SPLIT: Basis orbitals for state 3p

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

   izeta = 1
                 lambda =    1.000000
                     rc =    6.270866
                 energy =   -0.282590
                kinetic =    0.876421
    potential(screened) =   -1.159012
       potential(ionic) =   -3.390735
atom: Total number of Sankey-type orbitals:  4

atm_pop: Valence configuration (for local Pseudopot. screening):
 3s( 2.00)                                                            
 3p( 2.00)                                                            
Vna: chval, zval:    4.00000   4.00000

Vna:  Cut-off radius for the neutral-atom potential:   6.270866
comcore: Pseudo-core radius Rcore=  2.999314

atom: _________________________________________________________________________

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

PAO.BasisType split     

%block ChemicalSpeciesLabel
    1   14 Si                      # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel

%block PAO.Basis                 # Define Basis set
Si                    2                    # Species label, number of l-shells
 n=3   0   1                         # n, l, Nzeta 
   5.007   
   1.000   
 n=3   1   1                         # n, l, Nzeta 
   6.271   
   1.000   
%endblock PAO.Basis

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

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

siesta: Atomic coordinates (Bohr) and species
siesta:      1.81040   1.95844  18.89605  1        1
siesta:      9.21851   9.36655  18.89605  1        2
siesta:      9.21851   1.95844  18.89605  1        3
siesta:      1.81040   9.36655  18.89605  1        4
siesta:      5.51446   1.95844  21.51521  1        5
siesta:     12.92256   9.36655  21.51521  1        6
siesta:     12.92256   1.95844  21.51521  1        7
siesta:      5.51446   9.36655  21.51521  1        8
siesta:     12.92256   5.66250  24.13438  1        9
siesta:      5.51446  13.07061  24.13438  1       10
siesta:      5.51446   5.66250  24.13438  1       11
siesta:     12.92256  13.07061  24.13438  1       12
siesta:      1.81040   5.66250  26.75354  1       13
siesta:      9.21851  13.07061  26.75354  1       14
siesta:      9.21851   5.66250  26.75354  1       15
siesta:      1.81040  13.07061  26.75354  1       16
siesta:      1.81040   1.95844  29.37270  1       17
siesta:      9.21851   9.36655  29.37270  1       18
siesta:      9.21851   1.95844  29.37270  1       19
siesta:      1.81040   9.36655  29.37270  1       20
siesta:      5.51446   1.95844  31.99186  1       21
siesta:     12.92256   9.36655  31.99186  1       22
siesta:     12.92256   1.95844  31.99186  1       23
siesta:      5.51446   9.36655  31.99186  1       24
siesta:     12.92256   5.66250  34.61102  1       25
siesta:      5.51446  13.07061  34.61102  1       26
siesta:      5.51446   5.66250  34.61102  1       27
siesta:     12.92256  13.07061  34.61102  1       28
siesta:      1.81040   5.66250  37.23018  1       29
siesta:      9.21851  13.07061  37.23018  1       30
siesta:      9.21851   5.66250  37.23018  1       31
siesta:      1.81040  13.07061  37.23018  1       32

siesta: System type = bulk      

initatomlists: Number of atoms, orbitals, and projectors:     32   128   288

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                       = Diagonalization
redata: Electronic Temperature                      =   299.9978 K
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                 =     0.050000
mix.SCF:    Mixing weight                        =     0.050000
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 0.0500
  weight.linear 0.0500
  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:   128.000000
Total ionic charge:   128.000000

* ProcessorY, Blocksize:    2  17


* Orbital distribution balance (max,min):    17     9

 Kpoints in:           18 . Kpoints trimmed:           14

siesta: k-grid: Number of k-points =    14
siesta: k-grid: Cutoff (effective) =    11.760 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid:    3   0   0      0.000
siesta: k-grid:    0   3   0      0.000
siesta: k-grid:    0   0   3      0.000
 
diag: Algorithm                                     = D&C
diag: Parallel over k                               =   T
diag: Use parallel 2D distribution                  =   T
diag: Parallel block-size                           = 17
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     3  =      27
superc: Number of atoms, orbitals, and projectors:    864   3456   7776
 
 
ts: **************************************************************
ts: Save H and S matrices                           =    T
ts: Save DM and EDM matrices                        =    T
ts: Only save the overlap matrix S                  =    F
ts: **************************************************************
 
************************ Begin: TS CHECKS AND WARNINGS ************************
************************ End: TS CHECKS AND WARNINGS **************************


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

superc: Internal auxiliary supercell:     3 x     3 x     3  =      27
superc: Number of atoms, orbitals, and projectors:    864   3456   7776

outcell: Unit cell vectors (Ang):
        7.840000    0.000000    0.000000
        0.000000    7.840000    0.000000
        0.000000    0.000000   11.088000

outcell: Cell vector modules (Ang)   :    7.840000    7.840000   11.088000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :    681.5306
<dSpData1D:S at geom step 0
  <sparsity:sparsity for geom step 0
    nrows_g=128 nrows=17 sparsity=.5510 nnzs=9028, refcount: 7>
  <dData1D:(new from dSpData1D) n=9028, refcount: 1>
refcount: 1>
new_DM -- step:     1
Initializing Density Matrix...
 
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=128 nrows=17 sparsity=.5510 nnzs=9028, refcount: 8>
  <dData2D:DM n=9028 m=1, refcount: 1>
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:      66     104
New grid distribution:   1
           1       1:   24    1:   12    1:    9
           2       1:   24    1:   12   10:   18
           3       1:   24    1:   12   19:   27
           4       1:   24    1:   12   28:   36
           5       1:   24   13:   24    1:    9
           6       1:   24   13:   24   10:   18
           7       1:   24   13:   24   19:   27
           8       1:   24   13:   24   28:   36

InitMesh: MESH =    48 x    48 x    72 =      165888
InitMesh: (bp) =    24 x    24 x    36 =       20736
InitMesh: Mesh cutoff (required, used) =   100.000   103.598 Ry
ExtMesh (bp) on 0 =    68 x    56 x    53 =      201824
New grid distribution:   2
           1       1:   12   13:   24   19:   36
           2      13:   24    1:   12    1:   18
           3      13:   24    1:   12   19:   36
           4      13:   24   13:   24    1:   18
           5       1:   12    1:   12   19:   36
           6       1:   12    1:   12    1:   18
           7      13:   24   13:   24   19:   36
           8       1:   12   13:   24    1:   18
New grid distribution:   3
           1       1:   12   13:   24   19:   36
           2      13:   24    1:   12    1:   18
           3      13:   24    1:   12   19:   36
           4      13:   24   13:   24    1:   18
           5       1:   12    1:   12   19:   36
           6       1:   12    1:   12    1:   18
           7      13:   24   13:   24   19:   36
           8       1:   12   13:   24    1:   18
Setting up quadratic distribution...
ExtMesh (bp) on 0 =    56 x    56 x    62 =      194432
PhiOnMesh: Number of (b)points on node 0 =                 2592
PhiOnMesh: nlist on node 0 =                73069

stepf: Fermi-Dirac step function

siesta: Program's energy decomposition (eV):
siesta: Ebs     =     -1173.262211
siesta: Eions   =      5966.708787
siesta: Ena     =      1772.038646
siesta: Ekin    =      1233.511992
siesta: Enl     =       514.761633
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       110.683265
siesta: DUscf   =         2.922793
siesta: DUext   =         0.000000
siesta: Exc     =     -1765.695868
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =     -4099.468348
siesta: Etot    =     -4098.486326
siesta: FreeEng =     -4098.486326

        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
   scf:    1    -4099.468348    -4098.486326    -4098.486326  0.936819 -2.892188  0.261806
timer: Routine,Calls,Time,% = IterSCF        1       0.380  43.90
   scf:    2    -4098.491233    -4098.488781    -4098.488781  0.000666 -2.905016  0.248143
   scf:    3    -4098.531892    -4098.510704    -4098.510704  0.012183 -3.139033  0.001326
   scf:    4    -4098.510706    -4098.510705    -4098.510705  0.000031 -3.138880  0.000363

SCF Convergence by DM+H criterion
max |DM_out - DM_in|         :     0.0000311864
max |H_out - H_in|      (eV) :     0.0003626142
SCF cycle converged after 4 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:      66     104

siesta: E_KS(eV) =            -4098.5107

siesta: E_KS - E_eggbox =     -4098.5107

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.048299   -0.241050   -0.004614
----------------------------------------
   Max    0.014438
   Res    0.005294    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.014438    constrained

Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar):      -39.01      -34.82      -35.35       -0.28        0.13        0.48
(Free)E + p*V (eV/cell)    -4083.0290
Target enthalpy (eV/cell)    -4098.5107

siesta: Program's energy decomposition (eV):
siesta: Ebs     =     -1172.257443
siesta: Eions   =      5966.708787
siesta: Ena     =      1772.038646
siesta: Ekin    =      1234.915139
siesta: Enl     =       516.153602
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       108.512069
siesta: DUscf   =         2.825144
siesta: DUext   =         0.000000
siesta: Exc     =     -1766.246518
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =     -4098.510706
siesta: Etot    =     -4098.510705
siesta: FreeEng =     -4098.510705

siesta: Final energy (eV):
siesta:  Band Struct. =   -1172.257443
siesta:       Kinetic =    1234.915139
siesta:       Hartree =     204.821598
siesta:       Edftu   =       0.000000
siesta:       Eso     =       0.000000
siesta:    Ext. field =       0.000000
siesta:   Exch.-corr. =   -1766.246518
siesta:  Ion-electron =   -1444.936964
siesta:       Ion-ion =   -2327.063960
siesta:       Ekinion =       0.000000
siesta:         Total =   -4098.510705
siesta:         Fermi =      -3.138880

siesta: Stress tensor (static) (eV/Ang**3):
siesta:    -0.024350    0.000299    0.000083
siesta:     0.000299   -0.021735   -0.000173
siesta:     0.000083   -0.000173   -0.022063

siesta: Cell volume =        681.530573 Ang**3

siesta: Pressure (static):
siesta:                Solid            Molecule  Units
siesta:           0.00024741          0.00024879  Ry/Bohr**3
siesta:           0.02271604          0.02284271  eV/Ang**3
siesta:          36.39550204         36.59845351  kBar
(Free)E+ p_basis*V_orbitals  =       -4089.283503
(Free)Eharris+ p_basis*V_orbitals  =       -4089.283504

cite: Please see "Left.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
 
>> End of run:  12-OCT-2026  13:10:44
Job completed
