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  23:30:48

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

reinit: Reading from standard input
reinit: Dumped input in INPUT_TMP.46427
************************** 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 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: _________________________________________________________________________

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 P   1                   # n, l, Nzeta, Polarization, NzetaPol
   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:      1.80149   1.97881  18.89580  1        1
siesta:      9.20960   9.38691  18.89580  1        2
siesta:      9.20960   1.97881  18.89580  1        3
siesta:      1.80149   9.38691  18.89580  1        4
siesta:      5.50554   1.97881  21.51496  1        5
siesta:     12.91365   9.38691  21.51496  1        6
siesta:     12.91365   1.97881  21.51496  1        7
siesta:      5.50554   9.38691  21.51496  1        8
siesta:     12.91365   5.68286  24.13412  1        9
siesta:      5.50554  13.09097  24.13412  1       10
siesta:      5.50554   5.68286  24.13412  1       11
siesta:     12.91365  13.09097  24.13412  1       12
siesta:      1.80149   5.68286  26.75328  1       13
siesta:      9.20960  13.09097  26.75328  1       14
siesta:      9.20960   5.68286  26.75328  1       15
siesta:      1.80149  13.09097  26.75328  1       16
siesta:      1.81121   1.98209  29.39051  1       17
siesta:      9.21932   9.39019  29.39051  1       18
siesta:      9.22424   1.98371  29.39231  1       19
siesta:      1.81613   9.39182  29.39231  1       20
siesta:      5.52039   2.00078  32.02145  1       21
siesta:     12.92850   9.40889  32.02145  1       22
siesta:     12.92988   1.99640  32.03688  1       23
siesta:      5.52177   9.40450  32.03688  1       24
siesta:     12.94337   5.71699  34.66305  1       25
siesta:      5.53527  13.12509  34.66305  1       26
siesta:      5.52841   5.69809  34.67213  1       27
siesta:     12.93652  13.10620  34.67213  1       28
siesta:      9.24372   5.72325  37.30073  1       29
siesta:      1.83561  13.13136  37.30073  1       30
siesta:      1.82662   5.72654  37.31537  1       31
siesta:      9.23473  13.13465  37.31537  1       32

siesta: System type = bulk      

initatomlists: Number of atoms, orbitals, and projectors:     32   288   512

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  24


* Orbital distribution balance (max,min):    48    24

k-point displ. along   1 input, could be:     0.00    0.50
k-point displ. along   2 input, could be:     0.00    0.50
k-point displ. along   3 input, could be:     0.00    0.50
 Kpoints in:          144 . Kpoints trimmed:          132

siesta: k-grid: Number of k-points =   132
siesta: k-grid: Cutoff (effective) =    23.520 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   6      0.000
 
diag: Algorithm                                     = D&C
diag: Parallel over k                               =   T
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     3  =      27
superc: Number of atoms, orbitals, and projectors:    864   7776  13824
 
 
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   7776  13824

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=288 nrows=48 sparsity=.7378 nnzs=61192, refcount: 7>
  <dData1D:(new from dSpData1D) n=61192, 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=288 nrows=48 sparsity=.7378 nnzs=61192, refcount: 8>
  <dData2D:DM n=61192 m=1, refcount: 1>
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:     107     249
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 =               177184

stepf: Fermi-Dirac step function

siesta: Program's energy decomposition (eV):
siesta: Ebs     =     -1181.454312
siesta: Eions   =      6041.767191
siesta: Ena     =      1837.313140
siesta: Ekin    =      1217.181643
siesta: Enl     =       512.275394
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       126.848943
siesta: DUscf   =         4.984152
siesta: DUext   =         0.000000
siesta: Exc     =     -1766.108574
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =     -4121.219990
siesta: Etot    =     -4109.272495
siesta: FreeEng =     -4109.272495

        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
   scf:    1    -4121.219990    -4109.272495    -4109.272495  1.082420 -3.740982  0.320219
timer: Routine,Calls,Time,% = IterSCF        1       5.127  68.89
   scf:    2    -4109.289780    -4109.281228    -4109.281229  0.000478 -3.748558  0.280594
   scf:    3    -4109.350578    -4109.317765    -4109.317765  0.002267 -3.793193  0.193269
   scf:    4    -4109.366776    -4109.344025    -4109.344025  0.002486 -3.870178  0.014765
   scf:    5    -4109.344153    -4109.344094    -4109.344094  0.000155 -3.870302  0.011930
   scf:    6    -4109.344205    -4109.344153    -4109.344153  0.000173 -3.869852  0.011540
   scf:    7    -4109.344223    -4109.344202    -4109.344202  0.000302 -3.868094  0.007067
   scf:    8    -4109.344218    -4109.344210    -4109.344210  0.000024 -3.868220  0.006255
   scf:    9    -4109.344314    -4109.344264    -4109.344264  0.000130 -3.869522  0.002172
   scf:   10    -4109.344271    -4109.344268    -4109.344268  0.000021 -3.869878  0.001899
   scf:   11    -4109.344273    -4109.344270    -4109.344270  0.000033 -3.869912  0.001153
   scf:   12    -4109.344270    -4109.344270    -4109.344270  0.000008 -3.869810  0.001034
   scf:   13    -4109.344270    -4109.344270    -4109.344270  0.000021 -3.869866  0.000746

SCF Convergence by DM+H criterion
max |DM_out - DM_in|         :     0.0000207686
max |H_out - H_in|      (eV) :     0.0007457306
SCF cycle converged after 13 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:     107     249

siesta: E_KS(eV) =            -4109.3443

siesta: E_KS - E_eggbox =     -4109.3443

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.025384   -0.018284    0.080930
----------------------------------------
   Max    0.459754
   Res    0.140308    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.459754    constrained

Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar):      -13.37      -16.15      -14.50       -2.49        0.31        0.15
(Free)E + p*V (eV/cell)    -4103.1027
Target enthalpy (eV/cell)    -4109.3443

siesta: Program's energy decomposition (eV):
siesta: Ebs     =     -1178.127589
siesta: Eions   =      6041.767191
siesta: Ena     =      1837.313140
siesta: Ekin    =      1221.788549
siesta: Enl     =       514.341441
siesta: Eso     =         0.000000
siesta: Edftu   =         0.000000
siesta: DEna    =       121.902690
siesta: DUscf   =         4.909178
siesta: DUext   =         0.000000
siesta: Exc     =     -1767.832076
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =     -4109.344270
siesta: Etot    =     -4109.344270
siesta: FreeEng =     -4109.344270

siesta: Final energy (eV):
siesta:  Band Struct. =   -1178.127589
siesta:       Kinetic =    1221.788549
siesta:       Hartree =     210.985823
siesta:       Edftu   =       0.000000
siesta:       Eso     =       0.000000
siesta:    Ext. field =       0.000000
siesta:   Exch.-corr. =   -1767.832076
siesta:  Ion-electron =   -1447.612879
siesta:       Ion-ion =   -2326.673687
siesta:       Ekinion =       0.000000
siesta:         Total =   -4109.344270
siesta:         Fermi =      -3.869866

siesta: Atomic forces (eV/Ang):
siesta:      1    0.008424    0.256520    0.314412
siesta:      2    0.005956    0.253007    0.314747
siesta:      3    0.022996    0.321890    0.333486
siesta:      4    0.025572    0.319373    0.329908
siesta:      5   -0.004137   -0.006541    0.036158
siesta:      6   -0.007895   -0.009039    0.039354
siesta:      7   -0.006555   -0.015132    0.041221
siesta:      8   -0.003479   -0.016842    0.041750
siesta:      9    0.000894    0.008684    0.004677
siesta:     10    0.002892    0.005099    0.007128
siesta:     11    0.002225    0.007548    0.007897
siesta:     12   -0.000303    0.003791    0.007209
siesta:     13    0.011091    0.013530    0.099480
siesta:     14    0.007904    0.011721    0.096536
siesta:     15    0.010516    0.006875    0.091044
siesta:     16    0.013367    0.005216    0.091093
siesta:     17   -0.007264    0.002119    0.006793
siesta:     18   -0.009661    0.000120    0.007181
siesta:     19    0.020238   -0.003995   -0.001725
siesta:     20    0.022196   -0.006424   -0.004292
siesta:     21   -0.016165    0.018939    0.013991
siesta:     22   -0.019085    0.017182    0.017080
siesta:     23   -0.017078    0.017994    0.002079
siesta:     24   -0.015256    0.016043    0.002155
siesta:     25    0.017232   -0.047472   -0.031518
siesta:     26    0.019669   -0.050314   -0.029441
siesta:     27    0.011845    0.022757   -0.036863
siesta:     28    0.008884    0.020843   -0.036712
siesta:     29   -0.050271   -0.280958   -0.383804
siesta:     30   -0.047668   -0.283486   -0.384137
siesta:     31   -0.015322   -0.312386   -0.456205
siesta:     32   -0.017145   -0.314945   -0.459754
siesta: ----------------------------------------
siesta:    Tot   -0.025384   -0.018284    0.080930

siesta: Stress tensor (static) (eV/Ang**3):
siesta:    -0.008342    0.000093    0.000191
siesta:     0.000093   -0.010080   -0.001556
siesta:     0.000191   -0.001556   -0.009053

siesta: Cell volume =        681.530573 Ang**3

siesta: Pressure (static):
siesta:                Solid            Molecule  Units
siesta:           0.00009974          0.00019713  Ry/Bohr**3
siesta:           0.00915814          0.01810008  eV/Ang**3
siesta:          14.67312103         28.99984299  kBar
(Free)E+ p_basis*V_orbitals  =       -4094.002879
(Free)Eharris+ p_basis*V_orbitals  =       -4094.002879

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:  11-OCT-2026  23:31:55
Job completed
