[Pw_forum] question about bands.dat.gnu file - reg.,

[Lorenzo Paulatto]

On Thursday, 14 July 2016 11:55:07 CEST Muthu V wrote:
> *1. whether energy value in sibands.dat.gnu is shifted by the fermi value
> to fix VBM at 0eV ?*

no

> 
> 
> *2. Which part in bands.f90 fortran programm creating sibands.dat.gnu ? (
> hence i can check for the value of Fermi energy it is using to shift the
> energy       levels)*

$ grep -n gnu ./bands.f90 
6:! or http://www.*gnu*.org/copyleft/gpl.txt . 
540:  OPEN (unit = iunpun0, file = TRIM(filband)//'.*gnu*', status = 'unknown',& 
544: '(/,5x,"Error opening plottable file ",A)') TRIM(filband)//'.*gnu*' 
659: '(/,5x,"Plottable bands (eV) written to file ",A)') TRIM(filband)//'.*gn*


> *3. what is the meaning of the numericals at the end of xmgr files ? *
>    for example  run_example creates sibands.xmgr.1.1 sibands.xmgr.1.3
> sibands.xmgr.2.1 sibands.xmgr.2.4 sibands.xmgr.2.5  sibands.xmgr.3
> sibands.xmgr.4.1 sibands.xmgr.4.2 sibands.xmgr.4.3 sibands.xmgr.4.4. here i
> want to know meaning of  the numbers 1.1 2.1 2.2 etc

The irreducible representation index and the segment of the plot (between high symmetry 
points). These numbers only appear if you use the symmetry analysis.

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
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