[Pw_forum] Definition of Fermi level in PWscf
On Monday 13 April 2009 02:32, loc duong ding wrote: > I wonder what is the critical of choosing Fermi level in Pwscf algorithm? and I wonder what you mean. The Fermi energy calculated by PWscf for an insulator can be anywhere in the gap. Its exact location is unpredictable, irrelevant, and has no meaning anyway. The phisical Fermi energy for intrinsic semiconductors is located in the middle of the band gap (this is a textbook problem, by the way). > By?the way,?Fermi level is? equal to?the chemical potential?at?0K. So, It > is a very important physical meaning and?it must be a specific value at > 0K?in metal, semiconductor and insulator.? the Fermi energy for metals is correctly calculated (within the chosen approximation). For semiconductors and metals, see above Paolo -- Paolo Giannozzi, Democritos and Udine University
[Pw_forum] (no subject)
hi, there is one DOC-def folder in pwscf and there is one file of making the inputs file for SCF calucltaion, there u will find the meaning of all the parameters likhe ecut_conv_thr etc tc Dev Sharma --- On Thu, 9/4/09, Dimpy Sharma wrote: From: Dimpy Sharma <dimpy.sha...@tyndall.ie> Subject: [Pw_forum] (no subject) To: pw_forum at pwscf.org Date: Thursday, 9 April, 2009, 5:17 PM Hi Can anybody please tell me the difference meaning of ecut_conv_thr and forc_conv_thr -Inline Attachment Follows- ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum Add more friends to your messenger and enjoy! Go to http://messenger.yahoo.com/invite/ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090413/31367816/attachment.htm
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Dear Sharma, Please have a look a /Doc/INPUT_PW.txt and example files in /examples. You will be surprized, there are lots of examples. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Mon, 4/13/09, dev sharma wrote: > From: dev sharma > Subject: Re: [Pw_forum] (no subject) > To: "PWSCF Forum" > Date: Monday, April 13, 2009, 8:04 AM > hi, there is one DOC-def folder in pwscf and there is one > file of making the inputs file for SCF calucltaion, there u > will find the meaning of all the parameters likhe > ecut_conv_thr etc > tc > Dev Sharma > --- On Thu, 9/4/09, Dimpy Sharma > wrote: > > > From: Dimpy Sharma > Subject: [Pw_forum] (no subject) > To: pw_forum at pwscf.org > Date: Thursday, 9 April, 2009, 5:17 PM > > > > > Hi > Can anybody please tell me the difference meaning of > ecut_conv_thr and forc_conv_thr > -Inline Attachment Follows- > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > Add more friends to your messenger and enjoy! Go to > http://messenger.yahoo.com/invite/___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
