Dear Paolo, Thanks for your reply. Has it been fixed in the svn version of the code or are there any patches available?
With regards, Prasenjit On Sep 28, 2017 4:21 PM, "Paolo Giannozzi" <p.gianno...@gmail.com> wrote: > There was a bug in exact exchange calculations with spin-orbit: > > * EXX in noncolinear/spin-orbit case wasn't correct (r13453) > > so it is not unlikely that your 'negative dexx' error is due to that > > Paolo > > On Wed, Sep 27, 2017 at 6:57 AM, VineetKumar Pandey < > vineetkumar.pan...@students.iiserpune.ac.in> wrote: > >> >> >> Dear users, >> I am doing an SCF calculation for monolayer PbI2 by >> means of exchange function gaupbe with SOC(spin-orbit coupling). The kmesh >> and qmesh used for this calculation are 15 x 15 x1 and 3x3x1, respectively. >> Just after it does the first step to refine exchange calculation it gives >> me an error "dexx is negative". However, I was able to run the same SCF >> calculation using the same kmesh but with different qmesh of size 1x1x1. I >> again get the same error when calculation is done with the qmesh of 1x1x1 >> and on full BZ kpoints of 15x15x1. I have also tried for a range of >> ecutfock from 360 to 600 Ry but I still end up getting the same error. >> >> Can you please help me to understand and rectify this error? >> >> Please find attached input and output files in this email. >> Best Wishes >> Vineet Kumar Pandey >> IISER PUNE, INDIA >> PINCODE-411008 >> >> Phone: +91 8853094275 <+91%2088530%2094275> >> >> >> _______________________________________________ >> 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 > > > _______________________________________________ > 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
