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
