VASP Example Run for Calcium: Output files
From EVOCD
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.
