search

aradi / SCPC-Method

21 stars 14 forks source link

Is the SCPC method implemented in VASP.6.3.0 along with the patches? #7

Closed Shibu778 closed 2 years ago

Shibu778 commented 2 years ago

If the SCPC method is implemented in vasp.6.3.0, then how to compile vasp to use scpc method?

isobestico commented 2 years ago

You will probably find SCPC in vasp-6.3.0 (I'm not sure) but you also should apply a corrective patch for SCPC-rev7 at Vasp6. Please send us an email to get the correction patch.

https://github.com/aradi/SCPC-Method/tree/main/VASP/patches/revision_7

the installation procedure was already written here in github page

https://github.com/aradi/SCPC-Method/blob/main/VASP/INSTALLATION.md

Shibu778 commented 2 years ago

Thank you for providing me with the patch. I found the patch rev7 and the scpc.F90 in src of vasp.6.3.0 is exactly the same except some changes in the citation of papers. So, the rev7 is already included in vasp.6.3.0, right?

isobestico commented 2 years ago

I am pretty sure that I've never personally sent the rev7 to VASP team; maybe some of the other authors had updated the release inside VASP without contacting me (or minimum let me know about that). Good to know, thanks for the information.

aradi commented 2 years ago

I wasn't aware of that either...