Absolute eigenvalue's index in conjunction with Absolute eigenvalue and Chemical Potential|
- Date: 2018/05/01 23:16
- Name: Riemann
- Dear OpenMX experts,
For future use, I have to extract the index of Absolute eigenvalue which is written in the uppermost part of LUMO at given k-point. I've found that one of the simplest ways is printing it alongside Absolute eigenvalue and Chemical Potential in the uppermost part of each LUMO cube file by manipulating lines 2142-2146 of "OutData.c" file-only for LUMO part. So I decided to apply the desired change and recompile it again. Now my question is: Which parameter within "OutData.c" indicates the Absolute eigenvalue's index at given k-point? Herewith I've attached the lines 2142-2146 of "OutData.c" file for your consideration.
Any help is highly appreciated.
fprintf(fp," Absolute eigenvalue=%10.7f (Hartree) Relative eigenvalue=%10.7f (Hartree) EigenValue_flag=%10.7f\n",
fprintf(fp," Chemical Potential=%10.7f (Hartree)\n",ChemP);