I am doing DFT simulations for 2D materials such as MoSe2, WSe2 etc. Trying to explore multiple properties of such materials.
1. prepare relaxed structure (vc-relax)
2. make normal QE input file, (i.e. QEinput.in), with structure from step (1). set threshold tighter than usual.
3. make file 'thermo_control' in the same location that you will run terminal.
content of file should be like :
&INPUT_THERMO
what='scf_elastic_constants',
/
additional options are available. see Thermo_pw user's guide.
4. running thermo_pw.
thermo_pw.x -i QEinput.in > QEinput.out
you can use with mpirun or other things if you want.
5. thermo_pw will perform several scf runs, with stretched structure of (1). result of every scf runs, and final calculation for elastic constant and modulus will written into QEinput.out file.
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