you have to give small smearing. best SKG
On Thu, Nov 29, 2012 at 9:54 AM, C <correlation at tut.by> wrote: > hm... there is no 'Fermi' in scf.out file > > and therefore grep Fermi scf.out (of course I use here the file name used > in my calculations) > does not give me anything > > maybe I need to add some parameter to the input file before calculations > to get Efermi in the output? > > ___ > Sergey > > > On 11/29/2012 2:27 AM, zahra vatankhah wrote: > > Hello, > The value of Efermi is in the output of scf run. you can type : grep Fermi > scf.out , (where scf.out is the name of the output file of scf run) and get > the Efermi. > > Vatankhah > > On Thu, Nov 29, 2012 at 4:28 AM, C <correlation at tut.by> wrote: > >> Hello, >> I was going through tutorial about making band structure calculations. >> (it is available here >> http://people.sissa.it/~degironc/QE-Tutorial/tutorial_pwscf_ex.pdf) >> >> Could somebody please help me to understand how the author chose the >> values in these entries. >> >> Efermi > 6.337 >> deltaE, reference E (for tics) 1.0, 6.337 >> >> __ >> Sergey >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > _______________________________________________ > Pw_forum mailing listPw_forum at > pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dept. of Physics Michigan Technological University 1400 Townsend Drive Houghton MI 49931, USA -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121129/371145b3/attachment.html