Search found 10 matches

by ibrahim
Thu Sep 10, 2020 2:50 am
Forum: VTSTTools
Topic: d-band center from doslanalyze.pl
Replies: 4
Views: 6604

Re: d-band center from doslanalyze.pl

Thanks Prof. Graeme
by ibrahim
Wed Sep 09, 2020 7:54 am
Forum: VTSTTools
Topic: d-band center from doslanalyze.pl
Replies: 4
Views: 6604

Re: d-band center from doslanalyze.pl

Thank you very much Prof. Graeme. Is it reasonable to use the Fermi energy of one (pristine) material as a reference for the band centers in the case of comparing different (hybrid) materials? Or should calculate the band center of each material with respect to its Fermi energy? Best regards, Ibrahim
by ibrahim
Mon Aug 31, 2020 3:48 pm
Forum: VTSTTools
Topic: d-band center from doslanalyze.pl
Replies: 4
Views: 6604

d-band center from doslanalyze.pl

Dear All, In doslanalyze.pl the energy scale is E-Ef to give the d band center with respect to the Fermi level. Can the band center value change if the energy is taken as only E? In the case of comparing different materials (different Ef), can the trend of band centers be affected and which scale sh...
by ibrahim
Fri Nov 15, 2019 12:56 am
Forum: VTSTTools
Topic: vef.py and vef.pl
Replies: 2
Views: 6513

Re: vef.py and vef.pl

Thanks Prof. Graeme.
by ibrahim
Thu Nov 14, 2019 7:15 am
Forum: VTSTTools
Topic: vef.py and vef.pl
Replies: 2
Views: 6513

vef.py and vef.pl

Dear All, Recently I found something strange related to vef.py and .pl, the two scripts provide different results for forces, attached is the OUTCAR(1). What happened in that case and which one should I use? With the same vasp version but different installation everything is OK (OUTCAR(2)). Moreover...
by ibrahim
Tue Jun 25, 2019 12:39 am
Forum: Bader
Topic: More relaxation for Bader charge analysis
Replies: 2
Views: 8486

Re: More relaxation for Bader charge analysis

Thanks Prof. Graeme.

I will allow for relaxation and use the charge density files at the end of the calculation.

Best regrades,
Ibrahim
by ibrahim
Mon Jun 24, 2019 6:29 am
Forum: Bader
Topic: More relaxation for Bader charge analysis
Replies: 2
Views: 8486

More relaxation for Bader charge analysis

Dear All,

Is it possible to allow more relaxation for Bader charge calculations using NSW more than 1? By starting from relaxed structure and wavecar then allow more relaxation and LAECHG.

I see some people used static calculation after full relaxation.

Best regards,
Ibrahim
by ibrahim
Sun Jun 03, 2018 7:31 am
Forum: Bader
Topic: Zero Charge even with LAECHG
Replies: 4
Views: 17435

Re: Zero Charge even with LAECHG

Thank you.

It is strange, the files are from the same converged job.

How can that happen?
by ibrahim
Sat Jun 02, 2018 8:42 am
Forum: Bader
Topic: Zero Charge even with LAECHG
Replies: 4
Views: 17435

Re: Zero Charge even with LAECHG

Thank you.

Is it normal that CHARGE, MIN DIST, and ATOMIC VOL are zero for atom number 108?
by ibrahim
Fri Jun 01, 2018 2:00 am
Forum: Bader
Topic: Zero Charge even with LAECHG
Replies: 4
Views: 17435

Zero Charge even with LAECHG

Dear All,

I am doing bader analysis. Even when I use LAECHG = True, then get CHGCAR_SUM and doing bader analysis I got zero charge, volume, and distance for atom number 108 (attached CHGCAR, AECCAR0, AECCAR2).

How to fix that?