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 >
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