Dear Prof. Cococcioni, I use the QE 5.1 and It seems that the Hubbard forces are calculated well. But I'm a little puzzled by the next situation. An analytical expression for the Hubbard forces can be written as:
F^{U}_{\alpha i} = - \frac{U}{2} \sum_{Imm'} (\delta_{mm'} -2n^{I}_{m'm}) \frac{\partial n^{I}_{mm'}}{\partial \tau_{\alpha i}}. Here alpha is a number of displacement atom in i-direction and U is a Hubbard correction. But I have not found the procedure of multiplication by the Hubbard U correction in the subroutines where Hubbard forces are calculated. Below the appropriate lines of the corresponding subroutines are listed: SUBROUTINE forces() ... CALL force_hub(forceh) ... force(ipol,na) = force(ipol,na) + forcenl(ipol,na) + forceion(ipol,na) + forcelc(ipol,na) + forcecc(ipol,na) + forcescc(ipol,na) + forceh(ipol,na) ... END SUBROUTINE forces SUBROUTINE force_hub(forceh) ... forceh(ipol,alpha) = forceh(ipol,alpha) - v%ns(m2,m1,is,na) * dns(m1,m2,is,na) ... END SUBROUTINE force_hub -- *Best regards,* *Dr. Dmitry Novoselov Institute for Metal Physics,* *Yekaterinburg, Russia* 2014-08-14 19:43 GMT+06:00 Matteo Cococcioni <matteo at umn.edu>: > > Dear Dmitry, > > it should be working. what version of the code are you using? > > Matteo > > > On Wed, Aug 13, 2014 at 10:47 AM, Dmitry Novoselov <dnovoselov at gmail.com> > wrote: > >> Dear all, >> >> It seems that in the part of the code where the Hubbard forces is >> calculated (forces and force_hub subroutines), the Hubbard U correction >> does not taken into account. Is it ok? >> >> Thank you! >> >> -- >> >> *Best regards,* >> >> >> *Dr. Dmitry Novoselov Institute for Metal Physics,* >> *Yekaterinburg, Russia* >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Best regards,* *Dr. Dmitry Novoselov Institute for Metal Physics,* *Yekaterinburg, Russia* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140815/62ebe100/attachment.html