I see: the error is misleading and should be better formulated, but it is a well known error. You are using pseudopotentials generated with different XC functionals (PBE and PBESOL). You can do this, but you have to explicitly set the XC functional you want via the input parameter "input_dft"
Paolo On Sat, Aug 27, 2016 at 10:05 AM, mohammadreza hosseini < mhr.hosse...@modares.ac.ir> wrote: > Dear paolo > > The igcx error was happened during SCF calculations while the relax > computation was done with same pseudopotentials and if the error was > related to different Functionals the relax could not have done too. > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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