Dear WIEN2k users,

I would like to ask a question about the DOS calculations with WEIN2k.

I calculated the DOS of TiC following the user guide and
ascertained that the behavior of DOS corresponded with that in the user guide.

Also, I tried to check wether or not the integral of DOS is correct.
While the number of electrons in TiC per unit cell is 14 (=(22*4+6*4)/8),
however, the integral of DOS in "case.outputt" shown below is 16,

NUMBER OF ELECTRONS UP TO EF       : 16.0002 .

My question:
Although, it is said that the number of electrons can be underestimated
in previous email titled "[Wien] missing electrons"
is it overestimated in this case?

Or do I seem to misunderstand something ?

Thank you very much in advance for your kind answers.

Best Regards,
Toshiyuki Fukumoto
Wien mailing list

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