yes, it is fixed (or at least, I hope so) in the svn version and in the almost-released 6.2 version
Paolo On Thu, Sep 28, 2017 at 2:53 PM, Prasenjit Ghosh <[email protected]> wrote: > 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" <[email protected]> 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 < >> [email protected]> 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 >>> [email protected] >>> 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 <+39%200432%20558216>, fax +39-0432-558222 >> <+39%200432%20558222> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > 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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