How to do a SCF calculation

To install the vasp code click on the following link:

 How to install the Vasp code

 

To execute vasp code we need always 4 input files which are:

POSCAR     INCAR    KPOINTS  POTCAR

To get more information about the input files check the following link:

https://icme.hpc.msstate.edu/mediawiki/images/d/d2/LS14_VASP.pdf 

 

We will take the example of Silicon in the fcc structure

POSCAR

fcc Si:
 3.9
 0.5 0.5 0.0
 0.0 0.5 0.5
 0.5 0.0 0.5
   1
cartesian
0 0 0

     Fcc Si lattice constant of 3.9  .
    1 atom per unit cell.

 

INCAR

System = fcc Si
ISTART = 0 ; ICHARG = 2
ENCUT = 240
ISMEAR = 0; SIGMA = 0.1

    Initial charge density form overlapping atoms.
    Energy cutoff of 240 eV from POTCAR file.
 

KPOINTS

k-points
 0
Monkhorst Pack
 11 11 11
 0  0  0

 

POTCAR

Download the pseudopotential file from this link POTCAR

 

NB: you can download the input files from fccSi.tgz

 

Calculation

/Si_Vopt> vasp_std

 

We got the following results

running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on    1 cores,    1 groups
 using from now: INCAR     
 vasp.5.4.1 05Feb16 (build Feb 25 2022 15:28:25) complex                        
  
 POSCAR found :  1 types and       1 ions
 scaLAPACK will be used                                                                                                                                                                        
 LDA part: xc-table for Pade appr. of Perdew                                                                                                                                                   
 POSCAR, INCAR and KPOINTS ok, starting setup                                                                                                                                                  
 WARNING: small aliasing (wrap around) errors must be expected                                                                                                                                 
 FFT: planning ...                                                                                                                                                                             
 WAVECAR not read                                                                                                                                                                              
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.307506254566E+01   -0.30751E+01   -0.12475E+03   732   0.285E+02
DAV:   2    -0.488666508592E+01   -0.18116E+01   -0.17027E+01  1008   0.280E+01
DAV:   3    -0.489750454889E+01   -0.10839E-01   -0.10837E-01   756   0.231E+00
DAV:   4    -0.489751186752E+01   -0.73186E-05   -0.73185E-05  1014   0.616E-02
DAV:   5    -0.489751186948E+01   -0.19603E-08   -0.30592E-08   666   0.796E-04    0.760E-01
DAV:   6    -0.488468164745E+01    0.12830E-01   -0.40779E-03   744   0.369E-01    0.453E-01
DAV:   7    -0.487740165200E+01    0.72800E-02   -0.89229E-03   726   0.544E-01    0.253E-02
DAV:   8    -0.487738474622E+01    0.16906E-04   -0.31808E-05   600   0.500E-02
   1 F= -.48773847E+01 E0= -.48758539E+01  d E =-.306175E-02
 writing wavefunctions

 

We list the created files

Si_Vopt> ls
CHG  CHGCAR  CONTCAR  DOSCAR  EIGENVAL  IBZKPT  INCAR  KPOINTS  OSZICAR  OUTCAR  PCDAT  POSCAR  POTCAR  REPORT  vasprun.xml  WAVECAR  XDATCAR