The gather_energy.pl file needs to be in the PATH. There is more than
one way to put it in the PATH. For example, you could export it to the
PATH in .bashrc or copy the file to a location that is already in the
PATH like your $WIENROOT directory.
If the file has been made executable (chmod +x gather_energy.pl), then
you should be able to run it while in the case directory of your
calculation with the terminal command:
gather_energy.pl case
I do have a patch on my github page (
https://github.com/gsabo/BoltzTraP-Patches/tree/master/1.2.5 ) that you
can try if you have a parallel spin polarized or parallel spin orbit
calculation, which will extend the command to:
gather_energy.pl case -up/-dn
or
gather_energy.pl case -dn
On 11/25/2015 6:11 AM, emami seyyed amir abbas wrote:
Dear users
I am trying to construct the case.energy as an input file for
BlotZtraP. My normal calculations were performed in parallel. Now I
want to use gather_energy.pl to generate case.energy. Now, how can i
run this program. What is the command for doing this?
thanks
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