(→Run VASP) |
Revision as of 02:03, 4 September 2015
VASP: Computing Bulk Modulus of Au
Modified by Yanming Wang (Sep, 2015)
Contents |
Input files
Here we give an example of how to use VASP to compute the bulk modulus of LDA-Au. We performed this calculation on MC-CC in serial model in the ~/Codes/VASP/runs/Au/LDA/perfect.21x21x21 directory. This directory contains the following files.
INCAR
PREC = High ISTART = 0 ICHARG = 2 ISMEAR = 1 SIGMA = 0.1 EDIFF = 1E-09 NELM = 40 ENMAX = 500 ENCUT = 500 ISIF = 2 NSW = 100 IBRION = 2
KPOINTS
21x21x21 0 0 = automatic generation of k-points Monkhorst 21 21 21 0 0 0
POSCAR
POSCAR for FCC Au (created manually) 4.068 1.0 0 0 0 1.0 0 0 0 1.0 4 selective dynamics direct (real coordinates r) 0 0 0 T T T 0.5000 0.5000 0 T T T 0 0.5000 0.5000 T T T 0.5000 0 0.5000 T T T
POTCAR A POTCAR file that specifies the pseudopotential is required to be in the same directory. In this example, we will present the results from two calculations with US-LDA PP and PAW-LDA PP.
Run VASP
Now we are ready to run
vasp
To compute the equilibrium lattice constant, cohesive energy and bulk modulus, we use the following script auto.B.serial to run vasp repeated with different lattice constants.
#!/bin/bash #PBS -N vasp.Au #PBS -j oe #PBS -l nodes=1:ppn=8,walltime=48:00:00 #PBS -V ### --------------------------------------- ### BEGINNING OF EXECUTION ### --------------------------------------- echo The master node of this job is `hostname` echo The working directory is `echo $PBS_O_WORKDIR` echo This job runs on the following nodes: echo `cat $PBS_NODEFILE` ncpu=`cat $PBS_NODEFILE | wc -w` echo "Number of processors = $ncpu " ### end of information preamble cd $PBS_O_WORKDIR echo $PWD cd $PBS_O_WORKDIR module load vasp rm WAVECAR for a in 4.064 4.065 4.066 4.067 4.068 4.069 4.070 4.071 4.072 do cat > POSCAR << FIN POSCAR for FCC Au (created manually) $a 1.0 0 0 0 1.0 0 0 0 1.0 4 selective dynamics direct (real coordinates r) 0 0 0 T T T 0.5 0.5 0 T T T 0 0.5 0.5 T T T 0.5 0 0.5 T T T FIN echo "a=$a ncpu=$ncpu" cmd="mpiexec -np $ncpu vasp" $cmd >& vasp.log E=`tail -1 OSZICAR` echo $a $E | sed -s 's/F=//; s/E0=//; s/d E =//;' >> Elatt.B.dat p=`grep pressure OUTCAR | cut -b 25-34` echo $a $p >> platt.B.dat done
Analyze data
After running it as ./auto.B.serial, it will create data files Elatt.B.dat and platt.B.dat.
Launch octave and run the following functions fit_a0EB.m and fit_a0B.m,
fit_a0EB('Elatt.B.dat'); fit_a0B ('platt.B.dat');
The first line fits the energy data to a quadratic curve and computes the equilibrium lattice constant, cohesive energy and bulk modulus. The second line fits the pressure data to a linear curve and computes the equilibrium lattice constant and bulk modulus. In this example, the result is a0 = 4.06 angstrom, Ecoh = -4.39 eV, B = 190 GPa.
Parallel computation
To run vasp in parallel, you need to submit vasp.pbs as
qsub vasp.pbs
You will need the following two files to do this calculation in parallel on SU-AHPCRC:
auto.B.par and
B.pbs.