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    8 nodes in parallel
>> Start of run:   7-JUL-2016   9:11:09

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

reinit: Reading from standard input
************************** Dump of input data file ****************************
SystemName   Al_slab               # optional change
SystemLabel  Al_slab
#********************************************************
# Specification of atomic species and positions
#********************************************************
# Chemical species
NumberOfSpecies    1
%block ChemicalSpeciesLabel
 1 13 Al
%endblock ChemicalSpeciesLabel
# UNIT CELL
LatticeConstant          1.0 Ang
%block LatticeVectors
4.457602528   0.0   0.0
0.0   3.152000000    0.0
0.0  0.0    30
%endblock LatticeVectors
# ATOMIC POSITIONS
NumberOfAtoms    12
AtomicCoordinatesFormat    Ang
AtomicCoordinatesFormatOut Ang
%block AtomicCoordinatesAndAtomicSpecies
 2.228801000     3.152000000    0.0    1
 4.457606000     1.576024000    0.0    1
 1.485868000     1.576024000    2.414  1
 3.714668000     3.152000000    2.414  1
 2.971741000     1.576024000    4.828  1
 5.200541000     3.152000000    4.828  1
  2.228801000     3.152000000   7.242  1
 4.457606000     1.576024000    7.242  1
 1.485868000     1.576024000    9.656  1
 3.714668000     3.152000000    9.656  1
 2.971741000     1.576024000    12.07  1
 5.200541000     3.152000000    12.07  1
%endblock AtomicCoordinatesAndAtomicSpecies
#********************************************************
# DFT options
#********************************************************
# Basis set variables
%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
  8   0   0     0.0
  0   8   0     0.0
  0   0   1     0.0
%endblock kgrid_Monkhorst_Pack
# General variables
ElectronicTemperature     300 K
MeshCutoff                400. Ry
xc.functional             LDA           # Exchange-correlation functional
xc.authors                CA
# SCF variables
MaxSCFIterations         10000           # Maximum number of SCF iter
DM.MixingWeight                 0.01         # optional change
DM.Tolerance                 1.0E-4
DM.UseSaveDM             T          # to use continuation files
DM.NumberPulay                    5
SolutionMethod   	      diagon
************************** End of input data file *****************************

reinit: -----------------------------------------------------------------------
reinit: System Name: Al_slab
reinit: -----------------------------------------------------------------------
reinit: System Label: Al_slab                                                     
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:      4.21183   5.95642   0.00000  1        1
siesta:      8.42366   2.97825   0.00000  1        2
siesta:      2.80788   2.97825   4.56180  1        3
siesta:      7.01971   5.95642   4.56180  1        4
siesta:      5.61578   2.97825   9.12360  1        5
siesta:      9.82760   5.95642   9.12360  1        6
siesta:      4.21183   5.95642  13.68540  1        7
siesta:      8.42366   2.97825  13.68540  1        8
siesta:      2.80788   2.97825  18.24720  1        9
siesta:      7.01971   5.95642  18.24720  1       10
siesta:      5.61578   2.97825  22.80900  1       11
siesta:      9.82760   5.95642  22.80900  1       12

siesta: System type = slab      

initatomlists: Number of atoms, orbitals, and projectors:     12   156   192

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                      =   400.0000  Ry
redata: Net charge of the system         =     0.0000 |e|
redata: Min. number of SCF Iter          =        0
redata: Max. number of SCF Iter          =    10000
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             =     0.0100
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           =     0.0019  Ry
redata: Fix the spin of the system       =     F
redata: Dynamics option                  =     Single-point calculation
redata: ***********************************************************************
Total number of electrons:    36.000000
Total ionic charge:    36.000000

* ProcessorY, Blocksize:    2  20


* Orbital distribution balance (max,min):    20    16

k-point displ. along   1 input, could be:     0.00    0.50
k-point displ. along   2 input, could be:     0.00    0.50
 Kpoints in:           40 . Kpoints trimmed:           37

siesta: k-grid: Number of k-points =    37
siesta: k-grid: Cutoff (effective) =    12.608 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid:    8   0   0      0.000
siesta: k-grid:    0   8   0      0.000
siesta: k-grid:    0   0   1      0.000
Naive supercell factors:     5    7    1

superc: Internal auxiliary supercell:     5 x     7 x     1  =      35
superc: Number of atoms, orbitals, and projectors:    420   5460   6720

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

superc: Internal auxiliary supercell:     5 x     7 x     1  =      35
superc: Number of atoms, orbitals, and projectors:    420   5460   6720

outcell: Unit cell vectors (Ang):
        4.457603    0.000000    0.000000
        0.000000    3.152000    0.000000
        0.000000    0.000000   30.000000

outcell: Cell vector modules (Ang)   :    4.457603    3.152000   30.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :    421.5109
New_DM. Step:     1
Initializing Density Matrix...

iodm: Reading Density Matrix from files
New grid distribution:   1
           1       1:   27    1:   10    1:   48
           2       1:   27    1:   10   49:   96
           3       1:   27    1:   10   97:  144
           4       1:   27    1:   10  145:  192
           5       1:   27   11:   20    1:   48
           6       1:   27   11:   20   49:   96
           7       1:   27   11:   20   97:  144
           8       1:   27   11:   20  145:  192

InitMesh: MESH =    54 x    40 x   384 =      829440
InitMesh: (bp) =    27 x    20 x   192 =      103680
InitMesh: Mesh cutoff (required, used) =   400.000   405.589 Ry
ExtMesh (bp) on 0 =   119 x   106 x   144 =     1816416
New grid distribution:   2
           1       1:   27    1:   20   33:   43
           2       1:   27    1:   20   65:   75
           3       1:   27    1:   20   76:  192
           4       1:   27    1:   20   13:   22
           5       1:   27    1:   20    1:   12
           6       1:   27    1:   20   44:   54
           7       1:   27    1:   20   55:   64
           8       1:   27    1:   20   23:   32
New grid distribution:   3
           1       1:   27    1:   20    1:   16
           2       1:   27    1:   20   32:   46
           3       1:   27    1:   20   93:  177
           4       1:   27    1:   20  178:  192
           5       1:   27    1:   20   78:   92
           6       1:   27    1:   20   62:   77
           7       1:   27    1:   20   47:   61
           8       1:   27    1:   20   17:   31
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   119 x   116 x   107 =     1477028
PhiOnMesh: Number of (b)points on node 0 =                 5940
PhiOnMesh: nlist on node 0 =               559893

stepf: Fermi-Dirac step function

siesta: Program's energy decomposition (eV):
siesta: Ebs     =      -295.625301
siesta: Eions   =      1065.907707
siesta: Ena     =       269.128700
siesta: Ekin    =       265.232774
siesta: Enl     =        77.082988
siesta: DEna    =        27.952983
siesta: DUscf   =         1.112664
siesta: DUext   =         0.000000
siesta: Exc     =      -256.195036
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =      -681.751454
siesta: Etot    =      -681.592634
siesta: FreeEng =      -681.602693

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1     -681.7515     -681.5926     -681.6027  0.00412 -3.9281
timer: Routine,Calls,Time,% =    IterSCF     1       3.481  43.74
   scf:    2     -681.8447     -681.7482     -681.7588  0.03125 -3.9414
   scf:    3     -681.7513     -681.6036     -681.6137  0.00399 -3.9291
   scf:    4     -681.7513     -681.6440     -681.6540  0.00378 -3.9317
   scf:    5     -681.7516     -681.6704     -681.6804  0.00329 -3.9323
   scf:    6     -681.7513     -681.7249     -681.7349  0.00096 -3.9188
   scf:    7     -681.7513     -681.7293     -681.7393  0.00097 -3.9190
   scf:    8     -681.7512     -681.7368     -681.7467  0.00052 -3.9211
   scf:    9     -681.7512     -681.7377     -681.7477  0.00051 -3.9215
   scf:   10     -681.7512     -681.7468     -681.7568  0.00027 -3.9231
   scf:   11     -681.7511     -681.7487     -681.7587  0.00022 -3.9239
   scf:   12     -681.7511     -681.7467     -681.7567  0.00017 -3.9241
   scf:   13     -681.7511     -681.7465     -681.7565  0.00016 -3.9240
   scf:   14     -681.7511     -681.7468     -681.7568  0.00014 -3.9238
   scf:   15     -681.7511     -681.7477     -681.7577  0.00009 -3.9237

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009260
SCF cycle converged after   15 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =             -681.7511

siesta: E_KS - E_eggbox =      -681.7511

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.002207   -0.000204   -0.014409
----------------------------------------
   Max    0.248165
   Res    0.090073    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.248165    constrained

Stress-tensor-Voigt (kbar):        1.82       36.14       20.46        0.00       -0.00        0.94
(Free)E + p*V (eV/cell)     -686.8838
Target enthalpy (eV/cell)     -681.7612

siesta: Program's energy decomposition (eV):
siesta: Ebs     =      -295.502743
siesta: Eions   =      1065.907707
siesta: Ena     =       269.128700
siesta: Ekin    =       265.084492
siesta: Enl     =        77.300220
siesta: DEna    =        27.749998
siesta: DUscf   =         1.099861
siesta: DUext   =         0.000000
siesta: Exc     =      -256.206703
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =      -681.751140
siesta: Etot    =      -681.751138
siesta: FreeEng =      -681.761151

siesta: Final energy (eV):
siesta:  Band Struct. =    -295.502743
siesta:       Kinetic =     265.084492
siesta:       Hartree =    5522.614768
siesta:    Ext. field =       0.000000
siesta:   Exch.-corr. =    -256.206703
siesta:  Ion-electron =  -11272.040464
siesta:       Ion-ion =    5058.796769
siesta:       Ekinion =       0.000000
siesta:         Total =    -681.751138

siesta: Atomic forces (eV/Ang):
siesta:      1    0.024869    0.000050    0.240876
siesta:      2    0.024882    0.000155    0.240837
siesta:      3   -0.022063   -0.000241    0.005142
siesta:      4   -0.022119    0.000053    0.005183
siesta:      5   -0.009307   -0.000269   -0.108118
siesta:      6   -0.009281    0.000053   -0.108103
siesta:      7    0.010073    0.000053    0.110455
siesta:      8    0.009980   -0.000300    0.110415
siesta:      9    0.022038    0.000320   -0.007501
siesta:     10    0.021734    0.000053   -0.007276
siesta:     11   -0.026509   -0.000181   -0.248155
siesta:     12   -0.026503    0.000050   -0.248165
siesta: ----------------------------------------
siesta:    Tot   -0.002207   -0.000204   -0.014409

siesta: Stress tensor (static) (eV/Ang**3):
siesta:     0.001135    0.000000    0.000584
siesta:     0.000000    0.022558   -0.000001
siesta:     0.000584   -0.000001    0.012767

siesta: Cell volume =        421.510895 Ang**3

siesta: Pressure (static):
siesta:                Solid            Molecule  Units
siesta:          -0.00013236         -0.00008483  Ry/Bohr**3
siesta:          -0.01215306         -0.00778904  eV/Ang**3
siesta:         -19.47155480        -12.47954702  kBar
(Free)E+ p_basis*V_orbitals  =        -673.236187
(Free)Eharris+ p_basis*V_orbitals  =        -673.236189

siesta: Electric dipole (a.u.)  =   -0.000000    0.000000    0.003909
siesta: Electric dipole (Debye) =   -0.000000    0.000000    0.009935
>> End of run:   7-JUL-2016   9:12:07
