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Siesta Version: siesta-4.0--500
Architecture  : mpiifort
Compiler flags: mpiifort -O2
PP flags      : -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT 
PARALLEL version

* Running on    2 nodes in parallel
>> Start of run:   7-JUL-2016   8:34:59

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

reinit: Reading from standard input
************************** Dump of input data file ****************************
SystemName   Al                 # optional change
SystemLabel  Al
#********************************************************
# Specification of atomic species and positions
#********************************************************
# Chemical species
NumberOfSpecies    1
%block ChemicalSpeciesLabel
 1 13 Al
%endblock ChemicalSpeciesLabel
# UNIT CELL
LatticeConstant          4.0782 Ang  #note the Co is compressed
%block LatticeVectors
0.5  0.0  0.5
0.5  0.5  0.0
0.0  0.5  0.5
%endblock LatticeVectors
# ATOMIC POSITIONS
NumberOfAtoms    1
AtomicCoordinatesFormat    Ang
AtomicCoordinatesFormatOut  Ang
%block AtomicCoordinatesAndAtomicSpecies
            0.0000000     0.0000000     0.000000  1
%endblock AtomicCoordinatesAndAtomicSpecies
#********************************************************
# DFT options
#********************************************************
# Basis set variables
PAO.BasisType    split
PAO.EnergyShift         0.02700000000 eV
%block PAO.Basis                 # Define Basis set
Al          3                    # Species label, number of l-shells
 n=3   0   2                         # n, l, Nzeta
   5.859      4.513
   1.000      1.000
 n=3   1   2                         # n, l, Nzeta
   6.809      5.09
   1.000      1.000
 n=3   2   1                         # n, l, Nzeta
   5.176
   1.000
%endblock PAO.Basis
%block kgrid_Monkhorst_Pack
  6   0   0     0.0
  0   6   0     0.0
  0   0   6     0.0
%endblock kgrid_Monkhorst_Pack
# General variables
ElectronicTemperature     300 K
MeshCutoff                300. Ry
xc.functional             LDA           # Exchange-correlation functional
xc.authors                CA
SpinPolarized             F
SpinOrbit                  F
# SCF variables
MaxSCFIterations        500           # Maximum number of SCF iter
DM.MixingWeight                 0.05         # optional change
DM.Tolerance                 1.0E-5
DM.UseSaveDM             T          # to use continuation files
DM.NumberPulay                    5
SolutionMethod   	      diagon
# Output variables
WriteMullikenPop                   0
WriteBands                         F
SaveRho                            T
SaveElectrostaticPotential         T
SaveTotalPotential                 F
WriteCoorXmol                      T
WriteMDXmol                        T
************************** End of input data file *****************************

reinit: -----------------------------------------------------------------------
reinit: System Name: Al
reinit: -----------------------------------------------------------------------
reinit: System Label: Al                                                          
reinit: -----------------------------------------------------------------------

initatom: Reading input for the pseudopotentials and atomic orbitals ----------
 Species number:            1  Label: Al Atomic number:          13
Ground state valence configuration:   3s02  3p01
Reading pseudopotential information in formatted form from Al.psf

Pseudopotential generated from a relativistic atomic calculation
There are spin-orbit pseudopotentials available
Spin-orbit interaction is not included in this calculation

Valence configuration for pseudopotential generation:
3s( 2.00) rc: 2.28
3p( 1.00) rc: 2.17
3d( 0.00) rc: 2.06
4f( 0.00) rc: 2.17
For Al, 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>
===============================================================================
Al                   Z=  13    Mass=  26.980        Charge= 0.17977+309
Lmxo=2 Lmxkb= 3    BasisType=split      Semic=F
L=0  Nsemic=0  Cnfigmx=3
          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:    5.8590      4.5130    
            lambdas:    1.0000      1.0000    
L=1  Nsemic=0  Cnfigmx=3
          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:    6.8090      5.0900    
            lambdas:    1.0000      1.0000    
L=2  Nsemic=0  Cnfigmx=3
          n=1  nzeta=1  polorb=0
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    5.1760    
            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 Al                    (Z =  13)

read_vps: Pseudopotential generation method:
read_vps: ATM3      Troullier-Martins                       
Total valence charge:    3.00000

xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r=  2.9966
V l=1 = -2*Zval/r beyond r=  2.9966
V l=2 = -2*Zval/r beyond r=  2.9966
V l=3 = -2*Zval/r beyond r=  2.9966
All V_l potentials equal beyond r=  2.2478
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r=  2.9966
Using large-core scheme for Vlocal

atom: Estimated core radius    2.99663

atom: Including non-local core corrections could be a good idea
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    3.27066
atom: Maximum radius for r*vlocal+2*Zval:    3.03432
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=  2.333733   el= -0.575560   Ekb=  3.112439   kbcos=  0.285856
   l= 1   rc=  2.333733   el= -0.205049   Ekb=  0.856547   kbcos=  0.282312
   l= 2   rc=  2.333733   el=  0.002316   Ekb= -2.199561   kbcos= -0.056888
   l= 3   rc=  2.333733   el=  0.003408   Ekb= -0.701910   kbcos= -0.008920

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 3s

   izeta = 1
                 lambda =    1.000000
                     rc =    5.959691
                 energy =   -0.562953
                kinetic =    0.402207
    potential(screened) =   -0.965161
       potential(ionic) =   -2.469067

   izeta = 2
                 rmatch =    4.526769
              splitnorm =    0.301379
                 energy =   -0.399723
                kinetic =    0.780334
    potential(screened) =   -1.180058
       potential(ionic) =   -2.774836

SPLIT: Orbitals with angular momentum L= 1

SPLIT: Basis orbitals for state 3p

   izeta = 1
                 lambda =    1.000000
                     rc =    6.924204
                 energy =   -0.181195
                kinetic =    0.632349
    potential(screened) =   -0.813544
       potential(ionic) =   -2.182512

   izeta = 2
                 rmatch =    5.129527
              splitnorm =    0.281120
                 energy =   -0.034644
                kinetic =    1.076167
    potential(screened) =   -1.110812
       potential(ionic) =   -2.637837

SPLIT: Orbitals with angular momentum L= 2

SPLIT: Basis orbitals for state 3d

   izeta = 1
                 lambda =    1.000000
                     rc =    5.259387
                 energy =    0.476211
                kinetic =    1.435804
    potential(screened) =   -0.959593
       potential(ionic) =   -2.341559
atom: Total number of Sankey-type orbitals: 13

atm_pop: Valence configuration (for local Pseudopot. screening):
 3s( 2.00)                                                            
 3p( 1.00)                                                            
 3d( 0.00)                                                            
Vna: chval, zval:    3.00000   3.00000

Vna:  Cut-off radius for the neutral-atom potential:   6.924204

atom: _________________________________________________________________________

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

PAO.BasisType split     

%block ChemicalSpeciesLabel
    1   13 Al                      # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel

%block PAO.Basis                 # Define Basis set
Al                    3                    # Species label, number of l-shells
 n=3   0   2                         # n, l, Nzeta 
   5.960      4.527   
   1.000      1.000   
 n=3   1   2                         # n, l, Nzeta 
   6.924      5.130   
   1.000      1.000   
 n=3   2   1                         # n, l, Nzeta 
   5.259   
   1.000   
%endblock PAO.Basis

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

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

siesta: Atomic coordinates (Bohr) and species
siesta:      0.00000   0.00000   0.00000  1        1

siesta: System type = bulk      

initatomlists: Number of atoms, orbitals, and projectors:      1    13    16

coxmol: Writing XMOL coordinates into file Al.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: Non-Collinear-spin run           =     F
redata: SpinPolarized (Up/Down) run      =     F
redata: Number of spin components        =     1
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: 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          =      500
redata: Mix DM or H after convergence    =     F
redata: Recompute H after scf cycle      =     F
redata: Performing Pulay mixing using    =     5 iterations
redata: Mix DM in first SCF step ?       =     F
redata: Write Pulay info on disk?        =     F
redata: Discard 1st Pulay DM after  kick =     F
redata: New DM Mixing Weight             =     0.0500
redata: New DM Occupancy tolerance       = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks       =     0.5000
redata: DM Tolerance for SCF             =     0.000010
redata: Require (free) Energy convergence in SCF =     F
redata: DM (free)Energy tolerance for SCF =     0.000010 eV
redata: Require Harris convergence for SCF =     F
redata: DM Harris energy tolerance for SCF =     0.000010 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: Divide and Conquer               =     T
redata: Electronic Temperature           =     0.0019  Ry
redata: Fix the spin of the system       =     F
redata: Dynamics option                  =     Single-point calculation
redata: ***********************************************************************
Total number of electrons:     3.000000
Total ionic charge:     3.000000

* ProcessorY, Blocksize:    1   7


* Orbital distribution balance (max,min):     7     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:          144 . Kpoints trimmed:          132

siesta: k-grid: Number of k-points =   132
siesta: k-grid: Cutoff (effective) =     8.651 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
Naive supercell factors:     7    7    7

superc: Internal auxiliary supercell:     7 x     7 x     7  =     343
superc: Number of atoms, orbitals, and projectors:    343   4459   5488

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

superc: Internal auxiliary supercell:     7 x     7 x     7  =     343
superc: Number of atoms, orbitals, and projectors:    343   4459   5488

outcell: Unit cell vectors (Ang):
        2.039100    0.000000    2.039100
        2.039100    2.039100    0.000000
        0.000000    2.039100    2.039100

outcell: Cell vector modules (Ang)   :    2.883723    2.883723    2.883723
outcell: Cell angles (23,13,12) (deg):     60.0000     60.0000     60.0000
outcell: Cell volume (Ang**3)        :     16.9569
New_DM. Step:     1
Initializing Density Matrix...

iodm: Reading Density Matrix from files
New grid distribution:   1
           1       1:   15    1:   15    1:    8
           2       1:   15    1:   15    9:   15

InitMesh: MESH =    30 x    30 x    30 =       27000
InitMesh: (bp) =    15 x    15 x    15 =        3375
InitMesh: Mesh cutoff (required, used) =   300.000   448.671 Ry
ExtMesh (bp) on 0 =   111 x   111 x   104 =     1281384
New grid distribution:   2
           1       1:   15    1:   15    1:    7
           2       1:   15    1:   15    8:   15
New grid distribution:   3
           1       1:   15    1:   15    1:    8
           2       1:   15    1:   15    9:   15
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   111 x   111 x   103 =     1269063
PhiOnMesh: Number of (b)points on node 0 =                 1575
PhiOnMesh: nlist on node 0 =               150464

stepf: Fermi-Dirac step function

siesta: Program's energy decomposition (eV):
siesta: Ebs     =       -25.995484
siesta: Eions   =        88.825642
siesta: Ena     =        22.190169
siesta: Ekin    =        22.301754
siesta: Enl     =         6.318600
siesta: DEna    =         2.495547
siesta: DUscf   =         0.088587
siesta: DUext   =         0.000000
siesta: Exc     =       -21.636127
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =       -57.067112
siesta: Etot    =       -57.067111
siesta: FreeEng =       -57.069065

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1      -57.0671      -57.0671      -57.0691  0.00000 -3.9412

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00000044
SCF cycle converged after    1 iterations
timer: Routine,Calls,Time,% =    IterSCF     1       0.827  25.97

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =              -57.0671

siesta: E_KS - E_eggbox =       -57.0671

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

Stress-tensor-Voigt (kbar):       52.66       52.66       52.66       -0.00       -0.00       -0.00
(Free)E + p*V (eV/cell)      -57.6264
Target enthalpy (eV/cell)      -57.0691

coxmol: Writing XMOL coordinates into file Al.xyz                                                          

siesta: Program's energy decomposition (eV):
siesta: Ebs     =       -25.995484
siesta: Eions   =        88.825642
siesta: Ena     =        22.190169
siesta: Ekin    =        22.301753
siesta: Enl     =         6.318602
siesta: DEna    =         2.495547
siesta: DUscf   =         0.088587
siesta: DUext   =         0.000000
siesta: Exc     =       -21.636127
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =       -57.067112
siesta: Etot    =       -57.067112
siesta: FreeEng =       -57.069066

siesta: Final energy (eV):
siesta:  Band Struct. =     -25.995484
siesta:       Kinetic =      22.301753
siesta:       Hartree =       0.086018
siesta:    Ext. field =       0.000000
siesta:   Exch.-corr. =     -21.636127
siesta:  Ion-electron =     -20.281979
siesta:       Ion-ion =     -37.536777
siesta:       Ekinion =       0.000000
siesta:         Total =     -57.067112

siesta: Stress tensor (static) (eV/Ang**3):
siesta:     0.032867   -0.000000   -0.000000
siesta:    -0.000000    0.032867   -0.000000
siesta:    -0.000000   -0.000000    0.032867

siesta: Cell volume =         16.956865 Ang**3

siesta: Pressure (static):
siesta:                Solid            Molecule  Units
siesta:          -0.00035796         -0.00035796  Ry/Bohr**3
siesta:          -0.03286677         -0.03286677  eV/Ang**3
siesta:         -52.65893993        -52.65893993  kBar
(Free)E+ p_basis*V_orbitals  =         -56.358652
(Free)Eharris+ p_basis*V_orbitals  =         -56.358652
>> End of run:   7-JUL-2016   8:35:04