VASP Example Run for Calcium: Output files

From EVOCD
Jump to: navigation, search

Sample output (partial)

 running on    1 nodes
 distr:  one band on    1 nodes,    1 groups
 vasp.4.6.36 17Feb09 complex 
 POSCAR found :  1 types and    1 ions
 LDA part: xc-table for Ceperly-Alder, standard interpolation
 POSCAR, INCAR and KPOINTS ok, starting setup
 WARNING: wrap around errors must be expected
 FFT: planning ...           1
 reading WAVECAR
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.116057644800E+02    0.11606E+02   -0.28202E+03   896   0.710E+02
DAV:   2    -0.112434299922E+01   -0.12730E+02   -0.12724E+02  1304   0.104E+02
DAV:   3    -0.157228276663E+01   -0.44794E+00   -0.45000E+00  1320   0.224E+01
DAV:   4    -0.157654086290E+01   -0.42581E-02   -0.40906E-02  1360   0.189E+00
DAV:   5    -0.157656853508E+01   -0.27672E-04   -0.27256E-04  1328   0.146E-01    0.713E-01
DAV:   6    -0.158796710200E+01   -0.11399E-01   -0.30373E-03  1016   0.744E-01    0.445E-01
DAV:   7    -0.159649765181E+01   -0.85305E-02   -0.76357E-03   896   0.102E+00    0.434E-02
........................................................................................
   1 F= -.15966866E+01 E0= -.15966866E+01  d E =0.000000E+00
This part is also writen in OSZICAR.

In OUTCAR, all the other information are written, such as force,
enthalpy etc. Sample OUTCAR file(partial) :
------
 vasp.4.6.36 17Feb09 complex 
 executed on             LinuxIFC date 2010.04.20  08:58:15
 running on    1 nodes
 distr:  one band on    1 nodes,    1 groups

------------------------------


 INCAR:
 POTCAR:   PAW_GGA Ca_pv 05May1998                
 POTCAR:   PAW_GGA Ca_pv 05May1998                
   VRHFIN =Ca: p6s2d0.01                                                        
   LEXCH  = 91                                                                  
   EATOM  =   613.4135 eV,   45.0846 Ry                                         
                                                                                
   TITEL  = PAW_GGA Ca_pv 05May1998                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.300    partial core radius                                     
   POMASS =   40.078; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    3.000    outmost cutoff radius                                   
   RWIGS  =    3.300; RWIGS  =    1.746    wigner-seitz radius (au A)  

...................................................................

The "evfit" program basically takes the data for the energy values corresponding to the different lattice parameter for Al such as:

3.84 -.14277529E+02
3.86 -.14367149E+02
3.88 -.14445951E+02
3.90 -.14515301E+02
3.92 -.14574602E+02
3.94 -.14624173E+02
3.96 -.14664973E+02
3.98 -.14697363E+02
4.00 -.14721416E+02
4.02 -.14737312E+02
4.04 -.14746407E+02
4.06 -.14748011E+02
4.08 -.14742797E+02
4.10 -.14731366E+02
4.12 -.14713774E+02
4.14 -.14690362E+02
4.16 -.14661645E+02
4.18 -.14627741E+02
4.20 -.14589170E+02
4.22 -.14545850E+02
4.24 -.14498405E+02
4.26 -.14447127E+02
4.28 -.14391991E+02

And produce the minimum of the energy volume curve, as shown below:

 Equation of state: Murnaghan.        CHISQ = 0.2851D-05
 A0= 4.0572563 K0=  3005.152923 Kbar DK0=   3.8321235 D2K0=   0.0000000
 Emin=   -14.75053367

  3.500   -10.445854   -10.437017       -0.008837
  3.520   -10.827976   -10.825075       -0.002901
  3.540   -11.185510   -11.186964        0.001454
  3.560   -11.520558   -11.524129        0.003571
  3.580   -11.833298   -11.837925        0.004627
  3.600   -12.124444   -12.129620        0.005176
.......................................................
.......................................................
Finally you get the Energy~lattice parameter curve as given below:


Please remember that the energies are plotted here for four atoms, ideally you should devide them by four to get energy per atom.

Figure 1. Energy lattice parameter curve for Aluminum.
Personal tools
Namespaces

Variants
Actions
home
Materials
Material Models
Design
Resources
Projects
Education
Toolbox