Dear GiuseppeI see. Thank you for your kind reply. Fei Mao
At 2016-06-10 18:02:59, "Giuseppe Mattioli" <[email protected]> wrote: > >Dear Evan (sign always with full name, please) > >You are not simulating an insulator LiF, you are simulating a LiF with an >interstitial H that add one electron to the system, so that you have an even >number of electrons. But you required a closed shell calculation. The code is >not able to fit the excess electron in a closed shell orbital if you do >not permit the treatment of the system as a "metal" by using one of the >flavours of occupations='smearing'. You might also want to consider if nspin=2 >is more suitable in your case. >HTH >Giuseppe > >On Friday, June 10, 2016 04:20:55 PM evan wrote: >> Dear all, >> >> I am performing geometry optimization calculations on insulator LiF. For >> insulators with a gap, I read from the variable document and set >> âoccupations = fixedâ in the input file (attached). However, at the end >> of one BFGS optimization step (contains 15 scf iterations), the error is >> followed (also attached): >> >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> Error in routine electrons (1): >> >> charge is wrong: smearing is needed >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> >> >> The error is self-explained, and it can be fixed by âoccupations = >> smearingâ, but it is conflict with what is said in the document. >> >> So, how to fix the problem. Your comments or suggestions are much >> appreciated. >> >> Regards >> >> Evan >> >> University of South China, China > >******************************************************** >- Article premier - Les hommes naissent et demeurent >libres et égaux en droits. Les distinctions sociales >ne peuvent être fondées que sur l'utilité commune >- Article 2 - Le but de toute association politique >est la conservation des droits naturels et >imprescriptibles de l'homme. Ces droits sont la liberté, >la propriété, la sûreté et la résistance à l'oppression. >******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM), Italy > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: <[email protected]> > http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ > ResearcherID: F-6308-2012 > >_______________________________________________ >Pw_forum mailing list >[email protected] >http://pwscf.org/mailman/listinfo/pw_forum
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