UT theoretical chemistry code forum

Dear All,

I had also the same output with HSE06. How can we solve that?

Many thanks in advance.
Ibrahim

Thanks Prof. Graeme

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

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...

Thanks Prof. Graeme.

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...

Thanks Prof. Graeme.

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

Best regrades,
Ibrahim

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

Thank you.

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

How can that happen?

Thank you.

Is it normal that CHARGE, MIN DIST, and ATOMIC VOL are zero for atom number 108?

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?