On Sun, Jun 7, 2020 at 11:26 AM Poonam Kaushik <poonamkaushi...@gmail.com> wrote:
> I want to do a relax calculation for FeS. My SCF calculations are working > well > no they aren't. Somebody else already told you, but you didn't pay attention Total force = 11.363091 Total SCF correction = 0.000042 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P=82028.12 > these numbers are completely absurd. Likely, your structure is very wrong. PG > > when I am doing relax calculations I am getting this error > '' Error in routine cdiaghg (169): > S matrix not positive definite'' > > to resolve this error I changed the ecut value, number of k points, > number of processors, but nothing is working. I am also attaching my relax > input and output file. > I'll be very thankful for any suggestions. > > Warm regards, > Poonam Sharma > > > > > > ------------------------------------------------------------------------------------------------- > Poonam Sharma > Research Scholar > Department of Physics > Indian Institute of Technology Bombay > Mumbai - 400076 > India. > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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