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
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