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VASP stops LCALCPOL berry phase calculation by incorrectly identifying semiconductor as metal
Posted: Fri Jul 14, 2023 1:17 am
by anish_kumar
I am trying to obtain polarization in a material using the LCALCPOL flag. VASP skips the berry phase calculation with the following warning:
"The calculation of the macroscopic polarization by means of the Berry-phase expressions (LCALCPOL=.TRUE.) requires your system to be insulating. This does not seem to be the case."
I did a band gap calculation with PBE and got a band gap of around 0.28 eV. Since the calculation is effectively at 0K, any non-zero gap is effectively insulating. Is there some other way that VASP determines the metallicity of a system? I have uploaded the INCAR OUTCAR and BAND_GAP info here :
https://easyupload.io/m/yni3m2.
Re: VASP stops LCALCPOL berry phase calculation by incorrectly identifying semiconductor as metal
Posted: Mon Nov 06, 2023 9:28 am
by pedro_melo
Dear anish_kumar,
Unfortunately your post was marked by mistake to the wrong forum. I've moved it to the right place and hope to now deal with your question. However, I can no longer access the files you have previously uploaded. Could you do so again?
Regarding the calculation, did you check the occupations of your electronic levels? If the calculation was performed with a finite smearing and you have partially occupied states above the Fermi level, this might cause the error you are experiencing.
Kind regards,
Pedro Melo
Re: VASP stops LCALCPOL berry phase calculation by incorrectly identifying semiconductor as metal
Posted: Mon Nov 06, 2023 9:57 am
by pedro_melo
Dear anish_kumar,
I would also like to ask if you could upload your files as a zip attachment. That way future users will be able to look at them and see if they are experiencing the same issue and understand if the solutions we propose apply to them or not.
Kind regards,
Pedro Melo