Thanks Paolo. Will try it out and keep posted. With regards, Prasenjit
On 28 September 2017 at 19:20, Paolo Giannozzi <[email protected]> wrote: > 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
