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   9:10:12

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

reinit: Reading from standard input
************************** Dump of input data file ****************************
# $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $
# -----------------------------------------------------------------------------
# FDF for bcc iron
#
# GGA, Ferromagnetic.
# Scalar-relativistic pseudopotential with non-linear partial-core correction
#
# E. Artacho, April 1999
# -----------------------------------------------------------------------------
SystemName       bcc Fe ferro GGA   # Descriptive name of the system
SystemLabel            Fe           # Short name for naming files
# Output options
WriteCoorStep
WriteMullikenPop       1
# Species and atoms
NumberOfSpecies        1
NumberOfAtoms          1
%block ChemicalSpeciesLabel
  1  26  Fe
%endblock ChemicalSpeciesLabel
# Basis
PAO.EnergyShift       50 meV
PAO.BasisSize         DZP
%block PAO.Basis
  Fe  2
  0  2  P
  6. 0.
  2  2
  0. 0.
%endblock PAO.Basis
LatticeConstant       2.87 Ang
%block LatticeVectors
 0.50000   0.500000  0.500000
 0.50000  -0.500000  0.500000
 0.50000   0.500000 -0.500000
%endblock LatticeVectors
KgridCutoff          15. Ang
%block BandLines
  1  0.00000   0.000000  0.000000  \Gamma
 40  2.00000   0.000000  0.000000  H
 28  1.00000   1.000000  0.000000  N
 28  0.00000   0.000000  0.000000  \Gamma
 34  1.00000   1.000000  1.000000  P
%endblock BandLines
xc.functional         GGA           # Exchange-correlation functional
xc.authors            PBE           # Exchange-correlation version
SpinPolarized         true          # Logical parameters are: yes or no
MeshCutoff           150. Ry        # Mesh cutoff. real space mesh
# SCF options
MaxSCFIterations       40           # Maximum number of SCF iter
DM.MixingWeight       0.1           # New DM amount for next SCF cycle
DM.Tolerance          1.d-3         # Tolerance in maximum difference
                                    # between input and output DM
DM.UseSaveDM          true          # to use continuation files
DM.NumberPulay         3
SolutionMethod        diagon        # OrderN or Diagon
ElectronicTemperature  25 meV       # Temp. for Fermi smearing
# MD options
MD.TypeOfRun           cg           # Type of dynamics:
MD.NumCGsteps           0           # Number of CG steps for
                                    #   coordinate optimization
MD.MaxCGDispl          0.1 Ang      # Maximum atomic displacement
                                    #   in one CG step (Bohr)
MD.MaxForceTol         0.04 eV/Ang  # Tolerance in the maximum
                                    #   atomic force (Ry/Bohr)
# Atomic coordinates
AtomicCoordinatesFormat     Fractional
%block AtomicCoordinatesAndAtomicSpecies
  0.000000000000    0.000000000000    0.000000000000  1
%endblock AtomicCoordinatesAndAtomicSpecies
************************** End of input data file *****************************

reinit: -----------------------------------------------------------------------
reinit: System Name: bcc Fe ferro GGA
reinit: -----------------------------------------------------------------------
reinit: System Label: Fe                                                          
reinit: -----------------------------------------------------------------------

initatom: Reading input for the pseudopotentials and atomic orbitals ----------
 Species number:            1  Label: Fe Atomic number:          26
Ground state valence configuration:   4s02  3d06
Reading pseudopotential information in formatted form from Fe.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:
4s( 2.00) rc: 2.00
4p( 0.00) rc: 2.00
3d( 6.00) rc: 2.00
4f( 0.00) rc: 2.00
For Fe, 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.
 Warning: Empty PAO shell. l =           1
 Will have a KB projector anyway...

<basis_specs>
===============================================================================
Fe                   Z=  26    Mass=  55.850        Charge= 0.17977+309
Lmxo=2 Lmxkb= 3    BasisType=split      Semic=F
L=0  Nsemic=0  Cnfigmx=4
          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:    6.0000      0.0000    
            lambdas:    1.0000      1.0000    
L=1  Nsemic=0  Cnfigmx=4
L=2  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:    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 Fe                    (Z =  26)

read_vps: Pseudopotential generation method:
read_vps: ATM3      Troullier-Martins                       
Total valence charge:    8.00000

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=  2.7645
V l=1 = -2*Zval/r beyond r=  2.7645
V l=2 = -2*Zval/r beyond r=  2.7645
V l=3 = -2*Zval/r beyond r=  2.7645
All V_l potentials equal beyond r=  1.9726
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r=  2.7645
Using large-core scheme for Vlocal

atom: Estimated core radius    2.76453
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    3.05528
atom: Maximum radius for r*vlocal+2*Zval:    2.79930
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=  2.047986   el= -0.388305   Ekb=  4.259322   kbcos=  0.262992
   l= 1   rc=  2.047986   el= -0.097543   Ekb=  2.850785   kbcos=  0.194191
   l= 2   rc=  2.022544   el= -0.553240   Ekb=-12.567334   kbcos= -0.683368
   l= 3   rc=  2.047986   el=  0.003178   Ekb= -1.649997   kbcos= -0.006611

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 4s

   izeta = 1
                 lambda =    1.000000
                     rc =    6.000769
                 energy =   -0.359899
                kinetic =    0.368794
    potential(screened) =   -0.728692
       potential(ionic) =   -6.200046

   izeta = 2
                 rmatch =    5.852607
              splitnorm =    0.150000
                 energy =   -0.302546
                kinetic =    0.545359
    potential(screened) =   -0.847905
       potential(ionic) =   -6.625795

SPLIT: Orbitals with angular momentum L= 2

SPLIT: Basis orbitals for state 3d

SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift=  0.003675 Ry

   izeta = 1
                 lambda =    1.000000
                     rc =    4.791692
                 energy =   -0.550135
                kinetic =    9.305455
    potential(screened) =   -9.855590
       potential(ionic) =  -18.595674

   izeta = 2
                 rmatch =    2.235267
              splitnorm =    0.150000
                 energy =   -0.167120
                kinetic =   12.792829
    potential(screened) =  -12.959949
       potential(ionic) =  -22.329705

POLgen: Perturbative polarization orbital with L=  1

POLgen: Polarization orbital for state 4s

   izeta = 1
                     rc =    6.000769
                 energy =   -0.010549
                kinetic =    0.693233
    potential(screened) =   -0.703782
       potential(ionic) =   -5.834871
atom: Total number of Sankey-type orbitals: 15

atm_pop: Valence configuration (for local Pseudopot. screening):
 4s( 2.00)                                                            
 4p( 0.00)                                                            
 3d( 6.00)                                                            
Vna: chval, zval:    8.00000   8.00000

Vna:  Cut-off radius for the neutral-atom potential:   6.000769
comcore: Pseudo-core radius Rcore=  3.778693

atom: _________________________________________________________________________

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

PAO.BasisType split     

%block ChemicalSpeciesLabel
    1   26 Fe                      # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel

%block PAO.Basis                 # Define Basis set
Fe                    2                    # Species label, number of l-shells
 n=4   0   2 P   1                   # n, l, Nzeta, Polarization, NzetaPol
   6.001      5.853   
   1.000      1.000   
 n=3   2   2                         # n, l, Nzeta 
   4.792      2.235   
   1.000      1.000   
%endblock PAO.Basis

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

coor:   Atomic-coordinates input format  =     Fractional

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    15    16

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      =     T
redata: Number of spin components        =     2
redata: Long output                      =     F
redata: Number of Atomic Species         =        1
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop.              =     Atomic and Orbital charges
redata: Mesh Cutoff                      =   150.0000  Ry
redata: Net charge of the system         =     0.0000 |e|
redata: Min. number of SCF Iter          =        0
redata: Max. number of SCF Iter          =       40
redata: Mix DM or H after convergence    =     F
redata: Recompute H after scf cycle      =     F
redata: Performing Pulay mixing using    =     3 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             =     0.1000
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             =     0.001000
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: Antiferro initial spin density   =     F
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           =     0.0018  Ry
redata: Fix the spin of the system       =     F
redata: Dynamics option                  =     Single-point calculation
redata: ***********************************************************************
Total number of electrons:     8.000000
Total ionic charge:     8.000000

* ProcessorY, Blocksize:    1   8


* Orbital distribution balance (max,min):     8     7

 Kpoints in:         1183 . Kpoints trimmed:         1099

siesta: k-grid: Number of k-points =  1099
siesta: k-grid: Cutoff (effective) =    16.156 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid:    0  13   0      0.000
siesta: k-grid:    0   0  13      0.000
siesta: k-grid:   13   0   0      0.000
Using LatticeConstant from fdf file for BandLinesScale:    5.423516 Bohr
Beware any cell changes by the end of the run
Using LatticeConstant from fdf file for BandLinesScale:    5.423516 Bohr
Beware any cell changes by the end of the run
Naive supercell factors:     7    7    7

superc: Internal auxiliary supercell:     7 x     7 x     7  =     343
superc: Number of atoms, orbitals, and projectors:    343   5145   5488

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

outcoor: Atomic coordinates (fractional):                   
    0.00000000    0.00000000    0.00000000   1       1  Fe

superc: Internal auxiliary supercell:     7 x     7 x     7  =     343
superc: Number of atoms, orbitals, and projectors:    343   5145   5488

outcell: Unit cell vectors (Ang):
        1.435000    1.435000    1.435000
        1.435000   -1.435000    1.435000
        1.435000    1.435000   -1.435000

outcell: Cell vector modules (Ang)   :    2.485493    2.485493    2.485493
outcell: Cell angles (23,13,12) (deg):    109.4712     70.5288     70.5288
outcell: Cell volume (Ang**3)        :     11.8200
New_DM. Step:     1
Initializing Density Matrix...

initdm: Initial spin polarization (Qup-Qdown) =    4.000000
New grid distribution:   1
           1       1:    8    1:    8    1:    4
           2       1:    8    1:    8    5:    8

InitMesh: MESH =    16 x    16 x    16 =        4096
InitMesh: (bp) =     8 x     8 x     8 =         512
InitMesh: Mesh cutoff (required, used) =   150.000   171.794 Ry
ExtMesh (bp) on 0 =    60 x    60 x    56 =      201600
New grid distribution:   2
           1       1:    8    1:    8    1:    4
           2       1:    8    1:    8    5:    8
New grid distribution:   3
           1       1:    8    1:    8    1:    4
           2       1:    8    1:    8    5:    8
Setting up quadratic distribution...
ExtMesh (bp) on 0 =    60 x    60 x    56 =      201600
PhiOnMesh: Number of (b)points on node 0 =                  256
PhiOnMesh: nlist on node 0 =                25429

stepf: Fermi-Dirac step function

siesta: Program's energy decomposition (eV):
siesta: Ebs     =       -64.254281
siesta: Eions   =       711.951417
siesta: Ena     =        22.613146
siesta: Ekin    =       769.702259
siesta: Enl     =      -468.825520
siesta: DEna    =         0.000000
siesta: DUscf   =         0.000000
siesta: DUext   =         0.000000
siesta: Exc     =      -393.596676
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =      -781.882593
siesta: Etot    =      -782.058208
siesta: FreeEng =      -782.060834

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1     -781.8826     -782.0582     -782.0608  0.93226 -5.2101
timer: Routine,Calls,Time,% =    IterSCF     1       5.702  69.90
   scf:    2     -782.2936     -782.1238     -782.1254  0.06106 -6.2766
   scf:    3     -782.2461     -782.1189     -782.1207  0.07964 -6.0974
   scf:    4     -782.2283     -782.1787     -782.1814  0.02982 -5.7869
   scf:    5     -782.2259     -782.1760     -782.1785  0.03042 -5.8430
   scf:    6     -782.2357     -782.2207     -782.2237  0.01994 -5.8035
   scf:    7     -782.2340     -782.2204     -782.2233  0.01832 -5.8888
   scf:    8     -782.2362     -782.2306     -782.2334  0.01535 -5.9078
   scf:    9     -782.2371     -782.2327     -782.2355  0.01440 -5.9090
   scf:   10     -782.2414     -782.2363     -782.2387  0.01174 -5.8740
   scf:   11     -782.2410     -782.2325     -782.2349  0.00923 -5.8784
   scf:   12     -782.2418     -782.2305     -782.2330  0.00703 -5.8727
   scf:   13     -782.2419     -782.2283     -782.2308  0.00675 -5.8783
   scf:   14     -782.2419     -782.2284     -782.2309  0.00630 -5.8845
   scf:   15     -782.2420     -782.2350     -782.2376  0.00497 -5.8937
   scf:   16     -782.2421     -782.2363     -782.2389  0.00463 -5.8933
   scf:   17     -782.2424     -782.2432     -782.2457  0.00296 -5.8863
   scf:   18     -782.2424     -782.2431     -782.2456  0.00272 -5.8872
   scf:   19     -782.2425     -782.2401     -782.2426  0.00163 -5.8958
   scf:   20     -782.2425     -782.2386     -782.2412  0.00182 -5.8955
   scf:   21     -782.2425     -782.2381     -782.2407  0.00188 -5.8941
   scf:   22     -782.2426     -782.2398     -782.2424  0.00156 -5.8898
   scf:   23     -782.2426     -782.2408     -782.2434  0.00133 -5.8893
   scf:   24     -782.2426     -782.2429     -782.2455  0.00084 -5.8930

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00084008
SCF cycle converged after   24 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =             -782.2426

siesta: E_KS - E_eggbox =      -782.2426

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):      -10.68      -10.68      -10.68       -5.21        5.21       -5.21
(Free)E + p*V (eV/cell)     -782.1664
Target enthalpy (eV/cell)     -782.2452
 
mulliken: Atomic and Orbital Populations:

mulliken: Spin UP 

Species: Fe                  
Atom  Qatom  Qorb
               4s      4s      3dxy    3dyz    3dz2    3dxz    3dx2-y2 3dxy    
               3dyz    3dz2    3dxz    3dx2-y2 4Ppy    4Ppz    4Ppx    
   1  5.158  -0.151   0.446   0.905   0.905   0.968   0.905   0.968  -0.029
             -0.029  -0.022  -0.029  -0.022   0.114   0.114   0.114

mulliken: Qtot =        5.158

mulliken: Spin DOWN 

Species: Fe                  
Atom  Qatom  Qorb
               4s      4s      3dxy    3dyz    3dz2    3dxz    3dx2-y2 3dxy    
               3dyz    3dz2    3dxz    3dx2-y2 4Ppy    4Ppz    4Ppx    
   1  2.842  -0.244   0.544   0.538   0.538   0.343   0.538   0.343  -0.050
             -0.050  -0.042  -0.050  -0.042   0.158   0.158   0.158

mulliken: Qtot =        2.842
Computing bands...

siesta: Program's energy decomposition (eV):
siesta: Ebs     =       -64.871014
siesta: Eions   =       711.951417
siesta: Ena     =        22.613146
siesta: Ekin    =       770.695719
siesta: Enl     =      -473.896828
siesta: DEna    =         0.779783
siesta: DUscf   =         0.020155
siesta: DUext   =         0.000000
siesta: Exc     =      -390.503158
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =      -782.242595
siesta: Etot    =      -782.242600
siesta: FreeEng =      -782.245185

siesta: Final energy (eV):
siesta:  Band Struct. =     -64.871014
siesta:       Kinetic =     770.695719
siesta:       Hartree =      86.251697
siesta:    Ext. field =       0.000000
siesta:   Exch.-corr. =    -390.503158
siesta:  Ion-electron =    -819.233229
siesta:       Ion-ion =    -429.453629
siesta:       Ekinion =       0.000000
siesta:         Total =    -782.242600

siesta: Stress tensor (static) (eV/Ang**3):
siesta:    -0.006669   -0.003249   -0.003249
siesta:    -0.003249   -0.006669    0.003249
siesta:    -0.003249    0.003249   -0.006669

siesta: Cell volume =         11.819952 Ang**3

siesta: Pressure (static):
siesta:                Solid            Molecule  Units
siesta:           0.00007263          0.00007263  Ry/Bohr**3
siesta:           0.00666878          0.00666878  eV/Ang**3
siesta:          10.68468152         10.68468152  kBar
(Free)E+ p_basis*V_orbitals  =        -781.661100
(Free)Eharris+ p_basis*V_orbitals  =        -781.661095

siesta: Total spin polarization (Qup-Qdown) =    2.315396
>> End of run:   7-JUL-2016   9:12:30
