[Wien] [Wien2k Users] ENE Warning

The first parameter in the third line of case.in1 is E-parameter.I think you can have a try to change it(accoding the warning:"You should change the E-parameter in case.in1 or use -in1ef / -in1new switch").E-parameter is the El in equation 2.4 in UG(page 9). 0.3(the default value for E-parameter

[Wien] [Wien2k Users] ENE Warning

Users] ENE Warning Try to enlarge the "EMAX" in file case.in1 according to you system. wangjingjing at ciac.jl.cn ??2009-12-21 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tu

[Wien] [Wien2k Users] ENE Warning

Try to enlarge the "EMAX" in file case.in1 according to you system. wangjingjing at ciac.jl.cn ??2009-12-21

[Wien] [Wien2k Users] ENE Warning

To: A Mailing list for WIEN2k users Subject: Re: [Wien] [Wien2k Users] ENE Warning grep :WAR case.scf to see the reason of the warning. Or open case.scf and look for the last place where :WAR appeared. Stefaan Ghosh SUDDHASATTWA wrote: > Dear Wien2k Users > [SuddhasattwaGhosh] >

[Wien] [Wien2k Users] ENE Warning

The total energy changed from -56165.937 to -56165.959. Is it the last total energy and the second last energy?If so,it seems the total energy did not converge.May be you should do more SCF cycles. -- next part -- An HTML attachment was scrubbed... URL:

[Wien] [Wien2k Users] ENE Warning

Dear Wien2k Users [SuddhasattwaGhosh] My scf cycle has converged with 322 k-points. I had kept Emax at 2.5 and also varied rkmax from 7.0 to 9.50 The total energy changed from -56165.937 to -56165.959 However the case.scf file shows the following message at the end ENE: *Warning ** Total ener

[Wien] [Wien2k Users] ENE Warning

grep :WAR case.scf to see the reason of the warning. Or open case.scf and look for the last place where :WAR appeared. Stefaan Ghosh SUDDHASATTWA wrote: > Dear Wien2k Users > [SuddhasattwaGhosh] > > My scf cycle has converged with 322 k-points. I had kept Emax at 2.5 and > also varied rkma