I want to calculate the d-band center of Pt(111) surface. I am using the VTST script of Henkelman's group. Can anyone tell me how to use the dosanlaze.pl using LORBIT=11. Supppose, I have 5 atoms in POSCAR and i want to calculate in the energy range of -15 eV to 0 eV
Hi, Priyanka
I have not used dosanalyze script of VTST tools but I have used other script of VTST tools for example bandgap.pl for looking the bandgap of any system.
I have seen in VTST tool scripts scripts are in python and perl programming just keep VTST folder in directory in which you want to apply this script for example bandgap script is in perl programming then use it as
perl folder name of script/bandgapp.pl
for example folder name is VTST then
perl VTST/bandgap.pl
After enter It will show bandgap on the screen. I think in dosanalyze script it will generate extra file for analysis but I am not sure.
I will try to use this script then I will tell you. If you got more about dosanalyze script hen tell me also.
Thanks
Shilendra
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