Job completed
  : v4.1-b4
Architecture    : x86_64-unknown-linux-gnu--unknown
Compiler version: ifort (IFORT) 12.1.0 20110811
Compiler flags  : mpif90 -g -O2
PP flags        : -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI -DGRID_DP -DPHI_GRID_SP -DMPI
Libraries       :  -L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_scalapack_lp644 -L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_blacs_openmpi_lp64 -L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_sequential -lmkl_core -L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_intel_thread  -liomp5 -lpthread   -lmkl_sequential -lmkl_core
PARALLEL version

* Running on 4 nodes in parallel
>> Start of run:  11-SEP-2019  15:07:08

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

reinit: Reading from standard input
reinit: Dumped input in INPUT_TMP.27423
************************** Dump of input data file ****************************
SystemName        system
SystemLabel       system
NumberOfAtoms     5
NumberOfSpecies   2
WriteForces       T
WriteCoorStep     T
WriteCoorXmol     T
WriteMDXmol       T
WriteMDHistory    T
MeshCutoff            300 Ry
DM.Tolerance          1.000000e-04
DM.NumberPulay         5
DM.UseSaveDM          true
XC.functional          GGA
XC.authors             PBE
MD.UseSaveXV           T
DM.UseSaveDM           F
WriteDM                F
WriteDM.NetCDF         F
WriteDMHS.NetCDF       F
%block Chemical_Species_label
1	1	H
2	6	C
%endblock Chemical_Species_label
%block kgrid_Monkhorst_Pack
2	0	0	0.0
0	2	0	0.0
0	0	2	0.0
%endblock kgrid_Monkhorst_Pack
LatticeConstant 1.00 Ang
%block LatticeVectors
10.269575 0.000000 0.000000
-0.255660 9.882868 0.000000
0.112990 -0.148019 9.809641
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
5.386680 4.158650 3.377770 1 H
3.945500 4.521670 4.457510 1 H
5.562160 5.555940 4.281570 1 H
5.436810 4.034550 5.278340 1 H
5.095370 4.564810 4.366510 2 C
%endblock AtomicCoordinatesAndAtomicSpecies
************************** End of input data file *****************************

reinit: -----------------------------------------------------------------------
reinit: System Name: system
reinit: -----------------------------------------------------------------------
reinit: System Label: system
reinit: -----------------------------------------------------------------------

initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number:   1 Atomic number:    1 Label: H
Species number:   2 Atomic number:    6 Label: C
 
Ground state valence configuration:   1s01
Reading pseudopotential information in formatted form from H.psf

Valence configuration for pseudopotential generation:
1s( 1.00) rc: 1.33
2p( 0.00) rc: 1.33
3d( 0.00) rc: 0.37
4f( 0.00) rc: 1.33
Ground state valence configuration:   2s02  2p02
Reading pseudopotential information in formatted form from C.psf

Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.56
2p( 2.00) rc: 1.56
3d( 0.00) rc: 1.56
4f( 0.00) rc: 1.56
For H, 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.
For C, 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>
===============================================================================
H                    Z=   1    Mass=  1.0100        Charge= 0.17977+309
Lmxo=0 Lmxkb= 2    BasisType=split      Semic=F
L=0  Nsemic=0  Cnfigmx=1
          n=1  nzeta=2  polorb=1
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000      0.0000    
            lambdas:    1.0000      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 H                     (Z =   1)

read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins                       
Total valence charge:    1.00000

xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r=  1.2656
V l=1 = -2*Zval/r beyond r=  1.2498
V l=2 = -2*Zval/r beyond r=  0.3563
All V_l potentials equal beyond r=  1.2656
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r=  1.2656

VLOCAL1: 99.0% of the norm of Vloc inside     27.100 Ry
VLOCAL1: 99.9% of the norm of Vloc inside     61.762 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    1.48935
atom: Maximum radius for r*vlocal+2*Zval:    1.24984
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=  1.398961   el= -0.477209   Ekb= -2.001853   kbcos= -0.352188
   l= 1   rc=  1.470814   el=  0.001006   Ekb= -0.423408   kbcos= -0.024395
   l= 2   rc=  1.489346   el=  0.001895   Ekb= -0.481957   kbcos= -0.001574

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

atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split     

SPLIT: Orbitals with angular momentum L= 0

SPLIT: Basis orbitals for state 1s

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

   izeta = 1
                 lambda =    1.000000
                     rc =    4.708991
                 energy =   -0.457764
                kinetic =    0.979534
    potential(screened) =   -1.437298
       potential(ionic) =   -1.965615

   izeta = 2
                 rmatch =    3.759707
              splitnorm =    0.150000
                 energy =   -0.339003
                kinetic =    1.582546
    potential(screened) =   -1.921548
       potential(ionic) =   -2.471878

POLgen: Perturbative polarization orbital with L=  1

POLgen: Polarization orbital for state 1s

   izeta = 1
                     rc =    4.708991
                 energy =    0.764951
                kinetic =    1.476882
    potential(screened) =   -0.711931
       potential(ionic) =   -1.204335
atom: Total number of Sankey-type orbitals:  5

atm_pop: Valence configuration (for local Pseudopot. screening):
 1s( 1.00)                                                            
Vna: chval, zval:    1.00000   1.00000

Vna:  Cut-off radius for the neutral-atom potential:   4.708991

atom: _________________________________________________________________________

<basis_specs>
===============================================================================
C                    Z=   6    Mass=  12.010        Charge= 0.17977+309
Lmxo=1 Lmxkb= 3    BasisType=split      Semic=F
L=0  Nsemic=0  Cnfigmx=2
          n=1  nzeta=2  polorb=0
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000      0.0000    
            lambdas:    1.0000      1.0000    
L=1  Nsemic=0  Cnfigmx=2
          n=1  nzeta=2  polorb=1
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000      0.0000    
            lambdas:    1.0000      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 C                     (Z =   6)

read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins                       
Total valence charge:    4.00000

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
V l=3 = -2*Zval/r beyond r=  1.5227
All V_l potentials equal beyond r=  1.4851
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     19.682 Ry
VLOCAL1: 99.9% of the norm of Vloc inside     44.856 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    1.79142
atom: Maximum radius for r*vlocal+2*Zval:    1.54183
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=  1.661951   el= -1.010689   Ekb=  5.289847   kbcos=  0.316429
   l= 1   rc=  1.661951   el= -0.388490   Ekb= -4.102504   kbcos= -0.351025
   l= 2   rc=  1.747182   el=  0.001971   Ekb= -1.006005   kbcos= -0.008530
   l= 3   rc=  1.791422   el=  0.003065   Ekb= -0.421399   kbcos= -0.001072

KBgen: Total number of  Kleinman-Bylander projectors:   16
atom: -------------------------------------------------------------------------

atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split     

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 =   -0.990050
                kinetic =    0.909804
    potential(screened) =   -1.899854
       potential(ionic) =   -5.513925

   izeta = 2
                 rmatch =    3.347176
              splitnorm =    0.150000
                 energy =   -0.836186
                kinetic =    1.375045
    potential(screened) =   -2.211230
       potential(ionic) =   -6.057915

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 =   -0.368677
                kinetic =    2.532104
    potential(screened) =   -2.900781
       potential(ionic) =   -6.401132

   izeta = 2
                 rmatch =    3.475094
              splitnorm =    0.150000
                 energy =   -0.205777
                kinetic =    3.787472
    potential(screened) =   -3.993249
       potential(ionic) =   -7.860448

POLgen: Perturbative polarization orbital with L=  2

POLgen: Polarization orbital for state 2p

   izeta = 1
                     rc =    4.870301
                 energy =    1.296521
                kinetic =    2.641128
    potential(screened) =   -1.344607
       potential(ionic) =   -4.300412
atom: Total number of Sankey-type orbitals: 13

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

atom: _________________________________________________________________________

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

PAO.BasisType split     

%block ChemicalSpeciesLabel
    1    1 H                       # Species index, atomic number, species label
    2    6 C                       # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel

%block PAO.Basis                 # Define Basis set
H                     1                    # Species label, number of l-shells
 n=1   0   2 P   1                   # n, l, Nzeta, Polarization, NzetaPol
   4.709      3.760   
   1.000      1.000   
C                     2                    # Species label, number of l-shells
 n=2   0   2                         # n, l, Nzeta 
   4.088      3.347   
   1.000      1.000   
 n=2   1   2 P   1                   # n, l, Nzeta, Polarization, NzetaPol
   4.870      3.475   
   1.000      1.000   
%endblock PAO.Basis

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

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

siesta: WARNING: XV file not found

siesta: Atomic coordinates (Bohr) and species
siesta:     10.17935   7.85871   6.38306  1        1
siesta:      7.45592   8.54472   8.42348  1        2
siesta:     10.51096  10.49921   8.09100  1        3
siesta:     10.27409   7.62420   9.97462  1        4
siesta:      9.62886   8.62624   8.25151  2        5

siesta: System type = molecule  

initatomlists: Number of atoms, orbitals, and projectors:      5    33    52

coxmol: Writing XMOL coordinates into file system.xyz                                                          

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                                 =   300.0000 Ry
redata: Net charge of the system                    =     0.0000 |e|
redata: Min. number of SCF Iter                     =        0
redata: Max. number of SCF Iter                     =     1000
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 Mixing Weight                        =     0.2500
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                      =   299.9869 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                        = 5
mix.SCF:    Linear mixing weight                 =     0.250000
mix.SCF:    Mixing weight                        =     0.250000
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 0.2500
  weight.linear 0.2500
  history 5
%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:     8.000000
Total ionic charge:     8.000000

* ProcessorY, Blocksize:    2   9


* Orbital distribution balance (max,min):     9     6

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:            8 . Kpoints trimmed:            8

siesta: k-grid: Number of k-points =     8
siesta: k-grid: Cutoff (effective) =     9.811 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid:    2   0   0      0.000
siesta: k-grid:    0   2   0      0.000
siesta: k-grid:    0   0   2      0.000
 
diag: Algorithm                                     = D&C
diag: Parallel over k                               =   F
diag: Use parallel 2D distribution                  =   T
diag: Parallel block-size                           = 9
diag: Parallel distribution                         =     2 x     2
diag: Used triangular part                          = Lower
diag: Absolute tolerance                            =  0.100E-15
diag: Orthogonalization factor                      =  0.100E-05
diag: Memory factor                                 =  1.0000
 
 
ts: **************************************************************
ts: Save H and S matrices                           =    F
ts: Save DM and EDM matrices                        =    F
ts: Fix Hartree potential                           =    F
ts: Only save the overlap matrix S                  =    F
ts: **************************************************************
 
************************ Begin: TS CHECKS AND WARNINGS ************************
************************ End: TS CHECKS AND WARNINGS **************************


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

outcoor: Atomic coordinates (Ang):                          
    5.38668000    4.15865000    3.37777000   1       1  H
    3.94550000    4.52167000    4.45751000   1       2  H
    5.56216000    5.55594000    4.28157000   1       3  H
    5.43681000    4.03455000    5.27834000   1       4  H
    5.09537000    4.56481000    4.36651000   2       5  C

outcell: Unit cell vectors (Ang):
       10.269575    0.000000    0.000000
       -0.255660    9.882868    0.000000
        0.112990   -0.148019    9.809641

outcell: Cell vector modules (Ang)   :   10.269575    9.886174    9.811408
outcell: Cell angles (23,13,12) (deg):     90.8812     89.3402     91.4819
outcell: Cell volume (Ang**3)        :    995.6085
<dSpData1D:S at geom step 0
  <sparsity:sparsity for geom step 0
    nrows_g=33 nrows=9 sparsity=.2727 nnzs=297, refcount: 7>
  <dData1D:(new from dSpData1D) n=297, 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=33 nrows=9 sparsity=.2727 nnzs=297, refcount: 8>
  <dData2D:DM n=297 m=1, refcount: 1>
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:       5      33
New grid distribution:   1
           1       1:   54    1:   27    1:   27
           2       1:   54    1:   27   28:   54
           3       1:   54   28:   54    1:   27
           4       1:   54   28:   54   28:   54

InitMesh: MESH =   108 x   108 x   108 =     1259712
InitMesh: (bp) =    54 x    54 x    54 =      157464
InitMesh: Mesh cutoff (required, used) =   300.000   305.906 Ry
ExtMesh (bp) on 0 =   110 x    87 x    87 =      832590
New grid distribution:   2
           1       1:   54    1:   26    1:   24
           2       1:   54    1:   26   25:   54
           3       1:   54   27:   54    1:   24
           4       1:   54   27:   54   25:   54
New grid distribution:   3
           1       1:   54    1:   25    1:   24
           2       1:   54    1:   25   25:   54
           3       1:   54   26:   54    1:   24
           4       1:   54   26:   54   25:   54
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   110 x    86 x    84 =      794640
PhiOnMesh: Number of (b)points on node 0 =                33696
PhiOnMesh: nlist on node 0 =                83311

stepf: Fermi-Dirac step function

siesta: Program's energy decomposition (eV):
siesta: Ebs     =       -70.515930
siesta: Eions   =       338.948826
siesta: Ena     =        77.882830
siesta: Ekin    =       180.460670
siesta: Enl     =       -34.295193
siesta: Eso     =         0.000000
siesta: Eldau   =         0.000000
siesta: DEna    =       -17.253176
siesta: DUscf   =         2.724823
siesta: DUext   =         0.000000
siesta: Enegf   =         0.000000
siesta: Exc     =       -88.714065
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =      -225.625016
siesta: Etot    =      -218.142936
siesta: FreeEng =      -218.142936

        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
   scf:    1     -225.625016     -218.142936     -218.142936  1.988798  0.944527  6.719869
timer: Routine,Calls,Time,% = IterSCF        1       1.348  34.71
   scf:    2     -219.322082     -218.813249     -218.813249  0.066094 -8.102680  3.220775
   scf:    3     -218.991693     -218.959894     -218.959894  0.074255 -6.782253  0.444845
   scf:    4     -218.978007     -218.971586     -218.971586  0.010407 -6.515896  0.090611
   scf:    5     -218.971610     -218.971667     -218.971667  0.004141 -6.443350  0.050865
   scf:    6     -218.971720     -218.971707     -218.971707  0.001537 -6.472373  0.009786
   scf:    7     -218.971708     -218.971708     -218.971708  0.000514 -6.465227  0.005583
   scf:    8     -218.971709     -218.971709     -218.971709  0.000140 -6.467538  0.000120
   scf:    9     -218.971709     -218.971709     -218.971709  0.000005 -6.467531  0.000092

SCF Convergence by DM+H criterion
max |DM_out - DM_in|         :     0.0000046876
max |H_out - H_in|      (eV) :     0.0000920390
SCF cycle converged after 9 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:       5      33

siesta: E_KS(eV) =             -218.9717

siesta: E_KS - E_eggbox =      -218.9717

siesta: Atomic forces (eV/Ang):
     1   -0.039435   -0.873040    0.408623
     2    1.400511    0.672157   -0.366370
     3   -0.513188    0.544370    0.642031
     4    0.496968   -0.128312   -0.518320
     5   -1.343563   -0.216947   -0.164656
----------------------------------------
   Tot    0.001294   -0.001772    0.001308
----------------------------------------
   Max    1.400511
   Res    0.676339    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    1.400511    constrained

Stress-tensor-Voigt (kbar):        2.72       -1.50        1.55        1.31       -1.23       -1.07
(Free)E + p*V (eV/cell)     -219.5468
Target enthalpy (eV/cell)     -218.9717

coxmol: Writing XMOL coordinates into file system.xyz                                                          

siesta: Program's energy decomposition (eV):
siesta: Ebs     =       -87.435503
siesta: Eions   =       338.948826
siesta: Ena     =        77.882830
siesta: Ekin    =       167.643413
siesta: Enl     =       -32.348311
siesta: Eso     =         0.000000
siesta: Eldau   =         0.000000
siesta: DEna    =        -8.677881
siesta: DUscf   =         1.180889
siesta: DUext   =         0.000000
siesta: Enegf   =         0.000000
siesta: Exc     =       -85.703823
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =      -218.971709
siesta: Etot    =      -218.971709
siesta: FreeEng =      -218.971709

siesta: Final energy (eV):
siesta:  Band Struct. =     -87.435503
siesta:       Kinetic =     167.643413
siesta:       Hartree =     282.487719
siesta:       Eldau   =       0.000000
siesta:       Eso     =       0.000000
siesta:    Ext. field =       0.000000
siesta:       Enegf   =       0.000000
siesta:   Exch.-corr. =     -85.703823
siesta:  Ion-electron =    -709.078396
siesta:       Ion-ion =     125.679378
siesta:       Ekinion =       0.000000
siesta:         Total =    -218.971709
siesta:         Fermi =      -6.467531

siesta: Atomic forces (eV/Ang):
siesta:      1   -0.039435   -0.873040    0.408623
siesta:      2    1.400511    0.672157   -0.366370
siesta:      3   -0.513188    0.544370    0.642031
siesta:      4    0.496968   -0.128312   -0.518320
siesta:      5   -1.343563   -0.216947   -0.164656
siesta: ----------------------------------------
siesta:    Tot    0.001294   -0.001772    0.001308

siesta: Stress tensor (static) (eV/Ang**3):
siesta:     0.001699    0.000819   -0.000666
siesta:     0.000819   -0.000937   -0.000765
siesta:    -0.000666   -0.000765    0.000970

siesta: Cell volume =        995.608463 Ang**3

siesta: Pressure (static):
siesta:                Solid            Molecule  Units
siesta:          -0.00000629         -0.00000001  Ry/Bohr**3
siesta:          -0.00057762         -0.00000073  eV/Ang**3
siesta:          -0.92546321         -0.00117732  kBar
(Free)E+ p_basis*V_orbitals  =        -217.866192
(Free)Eharris+ p_basis*V_orbitals  =        -217.866192

siesta: Electric dipole (a.u.)  =    0.010399    0.002840   -0.006761
siesta: Electric dipole (Debye) =    0.026432    0.007217   -0.017185
>> End of run:  11-SEP-2019  15:07:24
Job completed
