VASP: Ideal Shear Strength of Au
Contents |
Input files
Here are the basic input files required for VASP calculation. Some of the files need to be changed since we need to perform a large number of calculations.
INCAR
System = fcc Au LWAVE = .FALSE. ENCUT = 400 ISMEAR = 1 SIGMA = 0.2 ISIF = 2
To increase plane wave cutoff, we manually put PREC = HIGH or PREC = Accurate. Default value is PREC = Medium
KPOINTS
43x43x43 0 0 = automatic generation of k-points Monkhorst 43 43 43 0 0 0
POSCAR
POSCAR for FCC Au (created by tcl) 4.0615 0.612372435696 0.000000000000 -0.353553390593 0.408248290464 0.577350269190 0.000000000000 0.612372435696 0.000000000000 0.353553390593 1 Cartesian (real coordinates r) 0 0 0
You also need to put the LDA pseudopotential file as POTCAR in this directory.
Results
Perfect crystal
qsub vasp.pbs
Shear deformation
qsub tcl.pbs