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   8:44:53

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

reinit: Reading from standard input
************************** Dump of input data file ****************************
# FDF file for bulk MgO
# General System descriptors
SystemName Magnesium Oxide Crystal   # Descriptive name of the system
SystemLabel            MgO           # Short name for naming files
NumberOfAtoms           2            # Number of atoms
NumberOfSpecies         2            # Number of species
%block Chemical_Species_Label
  1   12   Mg
  2    8    O
%endblock Chemical_Species_Label
PAO.BasisSize      SZ
# Lattice, coordinates, k-sampling
AtomicCoordinatesFormat ScaledCartesian # Format for coordinates
AtomicCoorFormatOut     Ang
%block AtomicCoordinatesAndAtomicSpecies
   .000   .000   .000   1
   .500   .500   .500   2
%endblock AtomicCoordinatesAndAtomicSpecies
LatticeConstant     4.10 Ang
%block LatticeVectors
  0.000  0.500  0.500
  0.500  0.000  0.500
  0.500  0.500  0.000
%endblock LatticeVectors
kgrid_cutoff        7. Ang
# DFT, Grid, SCF
XC.functional           LDA         # Exchange-correlation functional type
XC.authors              CA          # Particular parametrization of xc func
SpinPolarized           .false.     # Spin unpolarized calculation
MeshCutoff              200. Ry     # Equivalent planewave cutoff for the grid
MaxSCFIterations        100         # Maximum number of SCF iterations per step
DM.MixingWeight         0.3         # New DM amount for next SCF cycle
DM.Tolerance            1.d-4       # Tolerance in maximum difference
                                    # between input and output DM
DM.NumberPulay          3           # Number of SCF steps between pulay mixing
# Eigenvalue problem: order-N or diagonalization
SolutionMethod          diagon      # OrderN or Diagon
ElectronicTemperature   5 K        # Temp. for Fermi smearing
# Molecular dynamics and relaxations
MD.TypeOfRun            cg          # Type of dynamics:
# Output options
WriteCoorInitial
WriteCoorStep
WriteForces
WriteKpoints            .false.
WriteEigenvalues        .false.
WriteKbands             .false.
WriteBands              .false.
WriteMullikenPop        1            # Write Mulliken Population Analysis
WriteCoorXmol           .false.
WriteMDCoorXmol         .false.
WriteMDhistory          .false.
WriteCoorXmol           .false.
# Options for saving/reading information
DM.UseSaveDM                         # Use DM Continuation files
MD.UseSaveXV            .false.      # Use stored positions and velocities
MD.UseSaveCG            .false.      # Use stored positions and velocities
SaveRho                              # Write valence pseudocharge at the mesh
SaveDeltaRho                         # Write RHOscf-RHOatm at the mesh
SaveElectrostaticPotential .false.   # Write the total elect. pot. at the mesh
SaveTotalPotential      .false.      # Write the total pot. at the mesh
WriteSiestaDim          .false.      # Write minimum dim to siesta.h and stop
WriteDenchar                         # Write information for DENCHAR
************************** End of input data file *****************************

reinit: -----------------------------------------------------------------------
reinit: System Name: Magnesium Oxide Crystal
reinit: -----------------------------------------------------------------------
reinit: System Label: MgO                                                         
reinit: -----------------------------------------------------------------------

initatom: Reading input for the pseudopotentials and atomic orbitals ----------
 Species number:            1  Label: Mg Atomic number:          12
 Species number:            2  Label: O Atomic number:           8
Ground state valence configuration:   3s02
Reading pseudopotential information in formatted form from Mg.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: 2.50
3p( 0.00) rc: 2.50
3d( 0.00) rc: 2.50
4f( 0.00) rc: 2.50
Ground state valence configuration:   2s02  2p04
Reading pseudopotential information in formatted form from O.psf

Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.14
2p( 4.00) rc: 1.14
3d( 0.00) rc: 1.48
4f( 0.00) rc: 1.48
For Mg, standard SIESTA heuristics set lmxkb to 1
 (one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For O, 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>
===============================================================================
Mg                   Z=  12    Mass=  24.310        Charge= 0.17977+309
Lmxo=0 Lmxkb= 1    BasisType=split      Semic=F
L=0  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:    0.0000    
            lambdas:    1.0000    
-------------------------------------------------------------------------------
L=0  Nkbl=1  erefs: 0.17977+309
L=1  Nkbl=1  erefs: 0.17977+309
===============================================================================
</basis_specs>

atom: Called for Mg                    (Z =  12)

read_vps: Pseudopotential generation method:
read_vps: ATM3      Troullier-Martins                       
Total valence charge:    2.00000

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

xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r=  2.8293
V l=1 = -2*Zval/r beyond r=  2.8293
All V_l potentials equal beyond r=  2.4658
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r=  2.8293

VLOCAL1: 99.0% of the norm of Vloc inside      7.139 Ry
VLOCAL1: 99.9% of the norm of Vloc inside     16.271 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    2.90090
atom: Maximum radius for r*vlocal+2*Zval:    2.49680
GHOST: No ghost state for L =  0
GHOST: No ghost state for L =  1

KBgen: Kleinman-Bylander projectors: 
   l= 0   rc=  3.088009   el= -0.351736   Ekb=  2.618645   kbcos=  0.270238
   l= 1   rc=  3.206016   el= -0.101309   Ekb=  0.863554   kbcos=  0.257781

KBgen: Total number of  Kleinman-Bylander projectors:    4
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 =    6.619780
                 energy =   -0.332612
                kinetic =    0.292766
    potential(screened) =   -0.625378
       potential(ionic) =   -1.349339
atom: Total number of Sankey-type orbitals:  1

atm_pop: Valence configuration (for local Pseudopot. screening):
 3s( 2.00)                                                            
Vna: chval, zval:    2.00000   2.00000

Vna:  Cut-off radius for the neutral-atom potential:   6.619780
comcore: Pseudo-core radius Rcore=  3.915882

atom: _________________________________________________________________________

<basis_specs>
===============================================================================
O                    Z=   8    Mass=  16.000        Charge= 0.17977+309
Lmxo=1 Lmxkb= 2    BasisType=split      Semic=F
L=0  Nsemic=0  Cnfigmx=2
          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:    0.0000    
            lambdas:    1.0000    
L=1  Nsemic=0  Cnfigmx=2
          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:    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 O                     (Z =   8)

read_vps: Pseudopotential generation method:
read_vps: ATM3      Troullier-Martins                       
Total valence charge:    6.00000

xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r=  1.1278
V l=1 = -2*Zval/r beyond r=  1.1278
V l=2 = -2*Zval/r beyond r=  1.4665
All V_l potentials equal beyond r=  1.4665
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r=  1.4665

VLOCAL1: 99.0% of the norm of Vloc inside     20.185 Ry
VLOCAL1: 99.9% of the norm of Vloc inside     46.002 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    1.76894
atom: Maximum radius for r*vlocal+2*Zval:    1.54166
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=  1.641105   el= -1.742414   Ekb= 13.781852   kbcos=  0.127702
   l= 1   rc=  1.600578   el= -0.676589   Ekb=-10.434997   kbcos= -0.444652
   l= 2   rc=  1.725262   el=  0.002386   Ekb= -1.605384   kbcos= -0.006935

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 2s

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

   izeta = 1
                 lambda =    1.000000
                     rc =    3.305093
                 energy =   -1.723766
                kinetic =    1.614911
    potential(screened) =   -3.338677
       potential(ionic) =  -11.304675

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 =    3.937239
                 energy =   -0.658841
                kinetic =    5.005986
    potential(screened) =   -5.664827
       potential(ionic) =  -13.452360
atom: Total number of Sankey-type orbitals:  4

atm_pop: Valence configuration (for local Pseudopot. screening):
 2s( 2.00)                                                            
 2p( 4.00)                                                            
Vna: chval, zval:    6.00000   6.00000

Vna:  Cut-off radius for the neutral-atom potential:   3.937239

atom: _________________________________________________________________________

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

PAO.BasisType split     

%block ChemicalSpeciesLabel
    1   12 Mg                      # Species index, atomic number, species label
    2    8 O                       # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel

%block PAO.Basis                 # Define Basis set
Mg                    1                    # Species label, number of l-shells
 n=3   0   1                         # n, l, Nzeta 
   6.620   
   1.000   
O                     2                    # Species label, number of l-shells
 n=2   0   1                         # n, l, Nzeta 
   3.305   
   1.000   
 n=2   1   1                         # n, l, Nzeta 
   3.937   
   1.000   
%endblock PAO.Basis

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

coor:   Atomic-coordinates input format  =     Cartesian coordinates
coor:                                          (in units of alat)

siesta: Atomic coordinates (Bohr) and species
siesta:      0.00000   0.00000   0.00000  1        1
siesta:      3.87394   3.87394   3.87394  2        2

siesta: System type = bulk      

initatomlists: Number of atoms, orbitals, and projectors:      2     5    13

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         =        2
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop.              =     Atomic and Orbital charges
redata: Mesh Cutoff                      =   200.0000  Ry
redata: Net charge of the system         =     0.0000 |e|
redata: Min. number of SCF Iter          =        0
redata: Max. number of SCF Iter          =      100
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             =     0.3000
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             =     0.000100
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           =     0.0000  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   3


* Orbital distribution balance (max,min):     3     2

 Kpoints in:           75 . Kpoints trimmed:           63

siesta: k-grid: Number of k-points =    63
siesta: k-grid: Cutoff (effective) =     7.248 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid:    0   5   0      0.000
siesta: k-grid:    0   0   5      0.000
siesta: k-grid:    5   0   0      0.000
Naive supercell factors:     8    8    8

superc: Internal auxiliary supercell:     8 x     8 x     8  =     512
superc: Number of atoms, orbitals, and projectors:   1024   2560   6656

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

outcoor: Atomic coordinates (scaled):                       
    0.00000000    0.00000000    0.00000000   1       1  Mg
    0.50000000    0.50000000    0.50000000   2       2  O

superc: Internal auxiliary supercell:     8 x     8 x     8  =     512
superc: Number of atoms, orbitals, and projectors:   1024   2560   6656

outcell: Unit cell vectors (Ang):
        0.000000    2.050000    2.050000
        2.050000    0.000000    2.050000
        2.050000    2.050000    0.000000

outcell: Cell vector modules (Ang)   :    2.899138    2.899138    2.899138
outcell: Cell angles (23,13,12) (deg):     60.0000     60.0000     60.0000
outcell: Cell volume (Ang**3)        :     17.2303
New_DM. Step:     1
Initializing Density Matrix...
New grid distribution:   1
           1       1:   12    1:   12    1:    6
           2       1:   12    1:   12    7:   12

InitMesh: MESH =    24 x    24 x    24 =       13824
InitMesh: (bp) =    12 x    12 x    12 =        1728
InitMesh: Mesh cutoff (required, used) =   200.000   284.104 Ry
ExtMesh (bp) on 0 =    84 x    84 x    78 =      550368
New grid distribution:   2
           1       1:   12    1:   12    1:    6
           2       1:   12    1:   12    7:   12
New grid distribution:   3
           1       1:   12    1:   12    1:    6
           2       1:   12    1:   12    7:   12
Setting up quadratic distribution...
ExtMesh (bp) on 0 =    84 x    84 x    78 =      550368
PhiOnMesh: Number of (b)points on node 0 =                  864
PhiOnMesh: nlist on node 0 =                17661

stepf: Fermi-Dirac step function

siesta: Program's energy decomposition (eV):
siesta: Ebs     =      -114.648140
siesta: Eions   =       636.601733
siesta: Ena     =        61.311791
siesta: Ekin    =       324.345020
siesta: Enl     =      -103.446989
siesta: DEna    =        -0.000002
siesta: DUscf   =         0.000000
siesta: DUext   =         0.000000
siesta: Exc     =      -117.911370
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =      -469.069575
siesta: Etot    =      -472.303283
siesta: FreeEng =      -472.303283

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1     -469.0696     -472.3033     -472.3033  1.61892 -2.7459
timer: Routine,Calls,Time,% =    IterSCF     1       0.187  15.45
   scf:    2     -466.6104     -463.7423     -463.7423  1.23455  1.3216
   scf:    3     -465.6318     -467.4764     -467.4764  0.13755 -3.1602
   scf:    4     -465.6416     -465.3615     -465.3615  0.14392 -2.7089
   scf:    5     -465.6263     -465.6213     -465.6213  0.00174 -2.9856
   scf:    6     -465.6263     -465.6361     -465.6361  0.00023 -2.9896
   scf:    7     -465.6263     -465.6337     -465.6337  0.00018 -2.9892
   scf:    8     -465.6263     -465.6263     -465.6263  0.00000 -2.9877

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00000217
SCF cycle converged after    8 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =             -465.6263

siesta: E_KS - E_eggbox =      -465.6263

siesta: Atomic forces (eV/Ang):
     1    0.000000    0.000000    0.000000
     2    0.000000    0.000000   -0.000000
----------------------------------------
   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):       86.97       86.97       86.97       -0.00       -0.00       -0.00
(Free)E + p*V (eV/cell)     -466.5617
Target enthalpy (eV/cell)     -465.6263
 
mulliken: Atomic and Orbital Populations:

Species: Mg                  
Atom  Qatom  Qorb
               3s      
   1  0.965   0.965

Species: O                   
Atom  Qatom  Qorb
               2s      2py     2pz     2px     
   2  7.035   1.825   1.737   1.737   1.737

mulliken: Qtot =        8.000

siesta: Program's energy decomposition (eV):
siesta: Ebs     =       -74.816635
siesta: Eions   =       636.601733
siesta: Ena     =        61.311791
siesta: Ekin    =       386.912312
siesta: Enl     =      -137.632196
siesta: DEna    =       -16.343857
siesta: DUscf   =         2.709083
siesta: DUext   =         0.000000
siesta: Exc     =      -125.981721
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =      -465.626322
siesta: Etot    =      -465.626322
siesta: FreeEng =      -465.626322

siesta: Final energy (eV):
siesta:  Band Struct. =     -74.816635
siesta:       Kinetic =     386.912312
siesta:       Hartree =     164.088143
siesta:    Ext. field =       0.000000
siesta:   Exch.-corr. =    -125.981721
siesta:  Ion-electron =    -635.428563
siesta:       Ion-ion =    -255.216493
siesta:       Ekinion =       0.000000
siesta:         Total =    -465.626322

siesta: Stress tensor (static) (eV/Ang**3):
siesta:     0.054285   -0.000000   -0.000000
siesta:    -0.000000    0.054285   -0.000000
siesta:    -0.000000   -0.000000    0.054285

siesta: Cell volume =         17.230250 Ang**3

siesta: Pressure (static):
siesta:                Solid            Molecule  Units
siesta:          -0.00059123         -0.00059123  Ry/Bohr**3
siesta:          -0.05428484         -0.05428484  eV/Ang**3
siesta:         -86.97483972        -86.97483972  kBar
(Free)E+ p_basis*V_orbitals  =        -465.326287
(Free)Eharris+ p_basis*V_orbitals  =        -465.326287
>> End of run:   7-JUL-2016   8:44:56
