Re: [Wien] Number of charge concentration in the system

2017-11-03 Thread pieper
No, that is the total number of valence electrons (see User Guide). For results you should first look at case.scf (though volume and total electron number is hardly a result of Wien2k ...). For example use the grep command in a terminal set in your case directory: grep VOLUME *.scf :VOL :

Re: [Wien] Number of charge concentration in the system

2017-11-01 Thread pieper
You want to know the overall electron concentration? Why use Wien2k for that one? If your unit cell is spanned by crystallografic basis vectors a,b,c then the volume is V=a*(b x c). If your unit cell contains n_i atoms of elements nuclear charge Z_i the total number of electrons is

[Wien] Number of charge concentration in the system

2017-10-31 Thread halim said
Dear Wien2k  users community, I would like to ask you if we can get the results of  total number of concentration of the system from wien2k codeLooking forward your answer. Halim Said ___ Wien mailing list