[Pw_forum] shift of energy

Emine Kucukbenli kucukben at sissa.it
Sun Apr 3 02:49:37 CEST 2011

Dear P,
Is everything else the same in your input file (did you just change  
the unit cell size and number of atoms) ? in that case, you wont have  
a one to one comparison. or is your kpoint sampling equivalent ?  
expansion of wavefunctions/density (ecut parameters) etc ?
especially with not-tightly-converged values for these parameters you  
are bound to get some differences between these two calculations.
emine kucukbenli, phd student, sissa, italy

Quoting pari shok <parishok at gmail.com>:

> Dear Paolo,
> DOS of 72-atom SiC shows a shift of energy with respect to 8-atom
> SiC.The bandgap of 8-atoms is around 10-12 eV, but that of 72-atom is
> around 5-7 eV.
> Would you please help me to understand this shift.
> Thanks again.
> P Shok
> On Apr 1, 2011, at 21:36 , pari shok wrote:
>> * The DOS of 72-atom SiC (supercell) shows a shift of energy.
> *
> a shift with respect to what?
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222

   SISSA Webmail https://webmail.sissa.it/
   Powered by Horde http://www.horde.org/

More information about the users mailing list