Re: [Pw_forum] scf run error
Dear Sushant, all the pseudopotential you use must be built with the same density functional (pw91, pz, pbe, blyp, etc). The functional is written at the beginning of the pseudopotential file, and usually it is also part of the file name -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115 4 place Jussieu 75252 Paris Cédex 05 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] scf run error
can you provide your input file? it seems different pseudo-potential file have selected. BDW input file will explain more about your problem. You are saying optimize (relax or vc-relax) but you are using 'scf'. -- Regards Dr. Bramha P Pandey Asstt. Prof. ECE Deptt. GLA University, Mathura (U.P) India-281406. On Sat, Mar 12, 2016 at 12:24 PM, Mr. Sushant Kumar Behera < sush...@tezu.ernet.in> wrote: > Hello all dear > > When I try to optimize my systeme ( Co3O4) with calculation='scf' the > calculation starts, but after some times it gives the following error: > > % > Error in routine set_dft_from_name (1): > conflicting values for icorr > % > stopping ... > > > I am a new user of QE v5.2.1. Can anybody help me to resolve this > problem... -- > > With Warm Regards > > sushant > > > > ___ > D I S C L A I M E R > This e-mail may contain privileged information and is intended solely for > the individual named. If you are not the named addressee you should not > disseminate, distribute or copy this e-mail. Please notify the sender > immediately by e-mail if you have received this e-mail in error and > destroy it from your system. Though considerable effort has been made to > deliver error free e-mail messages but it can not be guaranteed to be > secure > or error-free as information could be intercepted, corrupted, lost, > destroyed, > delayed, or may contain viruses. The recipient must verify the integrity of > this e-mail message. > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] scf run error
Hello all dear When I try to optimize my systeme ( Co3O4) with calculation='scf' the calculation starts, but after some times it gives the following error: % Error in routine set_dft_from_name (1): conflicting values for icorr % stopping ... I am a new user of QE v5.2.1. Can anybody help me to resolve this problem... -- With Warm Regards sushant ___ D I S C L A I M E R This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messages but it can not be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, delayed, or may contain viruses. The recipient must verify the integrity of this e-mail message. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] scf run error
Hello all dear When I try to optimize my systeme ( Co3O4) with calculation='scf' the calculation starts, but after some times it gives the following error: % Error in routine set_dft_from_name (1): conflicting values for icorr % stopping ... I am a new user of QE v5.2.1. Can anybody help me to resolve this problem... -- With Warm Regards sushant ___ D I S C L A I M E R This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messages but it can not be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, delayed, or may contain viruses. The recipient must verify the integrity of this e-mail message. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
