How to do the SCF calculation of Aluminium

To download and install Elk code click on the following link:

 How to download and install the Elk code

 

To do a scf calculation for Aluminium we proceed as follows:

 

We need only the input file

elk.in

! Ground state of aluminium. Try calculating the density of states by using
! tasks=10

tasks
  0

! You can add notes to the INFO.OUT file using the "notes" block
notes
 Simple calculation of the ground state of aluminium. Must check convergence
 with respect to k-point set later.
 Run by H. Golightly

avec
  1.0  1.0  0.0
  1.0  0.0  1.0
  0.0  1.0  1.0

scale
  3.8267

! this is the relative path to the species files
sppath
  '/home/algerien/abinitio/elk-3.3.17/species/'

atoms
  1                                   : nspecies
  'Al.in'                             : spfname
  1                                   : natoms
  0.0  0.0  0.0    0.0  0.0  0.0      : atposl, bfcmt

ngridk
  4  4  4

vkloff
  0.5  0.5  0.5

Calculation

 

algerien1970@linux-ml0a:~/abinitio/elk-tutorials/Al> ls
elk.in

algerien1970@linux-ml0a:~/abinitio/elk-tutorials/Al> elk
Elk code version 3.3.17 started

Info(elk): current task :      0

Elk code stopped

 

After calculation you will get the following files:

algerien1970@linux-ml0a:~/abinitio/elk-tutorials/Al> ls
DTOTENERGY.OUT  EIGVAL.OUT  EQATOMS.OUT   EVALFV.OUT  EVECFV.OUT  FERMIDOS.OUT  GEOMETRY.OUT  INFO.OUT     LATTICE.OUT  OCCSV.OUT 

STATE.OUT    SYMLAT.OUT   TOTENERGY.OUT  EFERMI.OUT      elk.in      EVALCORE.OUT  EVALSV.OUT  EVECSV.OUT  GAP.OUT       IADIST.OUT 

KPOINTS.OUT  LINENGY.OUT  RMSDVS.OUT  SYMCRYS.OUT  SYMSITE.OUT
 

If we check the TOTENERGY.OUT file you will get the energy values in hartree units

 

    -242.116126625    
    -242.117325394    
    -242.114226058    
    -242.103169443    
    -242.082186859    
    -242.052321987    
    -242.017924156    
    -241.984823122    
    -241.957764113    
    -241.938796883    
    -241.927326016    
    -241.921310691    
    -241.918565909    
    -241.917477182    
    -241.917105802    
    -241.916999367    
    -241.916974666    
    -241.916970259    
    -241.916969785