VASP Computing Ideal Shear Strength of Au

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VASP: Ideal Shear Strength of Au


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
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