smatool.in

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### The input file to control the calculation details of SMATool package     ###
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#choose electronic structure code calculator: VASP and QE currently supported
code_type = vasp
#choose method for stress-strain: DFT(static) and MD(dynamic)
mode = dft
#structure file name with .cif or .vasp
structure_file = file.cif
#choose the dimension of your material 1D/2D/3D
dimensional = 2D
# strain: start, end, and interval
strains = 0.01 0.8 0.01
#perform compression with tensile strain
plusminus = off
#yieldpoint offset => For metals 0.2%
yieldpoint_offset = 0.002
# stress components and directions: Tensile_x Tensile_y Tensile_z Tensile_biaxial Shear (xz for 1 and 3D and xy for 2D) ideal_strength 
components = Tensile_x
#supercell for MD simulation
md_supercell = 1, 1, 1
#save structure files at each strain
save_struct = on
#molecular dynamics time step
md_timestep = 500
#apply rotation along strain (plane) and slip directions
rotation = off
#define strain direction, slip direction; for 2D, omit last Miller indices, e.g., 11, 0-1
slip_parameters = 100, 111
#slipping on; must be on/yes/1 once shear modeling is enabled
slipon = off
#potential directory
potential_dir = /potential/
#Use saved data. postprocessing to obtain yield strength
use_saved_data = false
#job submission command
job_submit_command = vasp/pw.x > log