Re: [Pw_forum] noncolin & projwfc.x (version 5.1.1 & 5.1.2)
Dear Paolo Thank you very much for your help. Now it works correctly. Best regards Mohammad Sandoghchi -- PhD student Department of Physics Sharif University of Technology Tehran, Islamic Republic of Iran email:mohammadsandoghchi at gmail dot com ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] noncolin & projwfc.x (version 5.1.1 & 5.1.2)
On Thu, 2015-03-26 at 16:52 +0430, Mohammad Sandoghchi wrote: > Regarding my previous email, it seems that the problem is due to the > fact that lines 309-328 of new projwfc.f90 is not doing the same job > as its previous counterpart. I guess something went wrong in this commit: http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse=%2Ftrunk% 2Fespresso%2FPP%2Fsrc%2Fprojwfc.f90=10272=10273 Please try the attached patch (save it in PP/src/, then "patch < projwfc.diffs"), report if it fixes the problem Paolo > Best regards > Mohammad Sandoghchi > > -- > PhD student > Department of Physics > Sharif University of Technology > Tehran, Islamic Republic of Iran > > email:mohammadsandoghchi at gmail dot com > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum Index: projwfc.f90 === --- projwfc.f90 (revision 11461) +++ projwfc.f90 (working copy) @@ -308,19 +308,19 @@ nlmchi(nwfc)%n = n nlmchi(nwfc)%l = l nlmchi(nwfc)%m = m - nlmchi(nwfc)%ind = m - nlmchi(nwfc)%jj = 0.d0 + nlmchi(nwfc)%ind= m + nlmchi(nwfc)%jj = 0.d0 ENDDO IF ( noncolin) THEN DO m = 1, 2 * l + 1 -nlmchi(nwfc+2*l+1)%na = na -nlmchi(nwfc+2*l+1)%n = n -nlmchi(nwfc+2*l+1)%l = l -nlmchi(nwfc+2*l+1)%m = m -nlmchi(nwfc+2*l+1)%ind = m+2*l+1 -nlmchi(nwfc+2*l+1)%jj = 0.d0 +nwfc=nwfc+1 +nlmchi(nwfc)%na = na +nlmchi(nwfc)%n = n +nlmchi(nwfc)%l = l +nlmchi(nwfc)%m = m +nlmchi(nwfc)%ind= m+2*l+1 +nlmchi(nwfc)%jj = 0.d0 END DO - nwfc=nwfc+2*l+1 ENDIF ENDIF ENDIF ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] noncolin & projwfc.x (version 5.1.1 & 5.1.2)
Dear QE Developers and Users Regarding my previous email, it seems that the problem is due to the fact that lines 309-328 of new projwfc.f90 is not doing the same job as its previous counterpart. Best regards Mohammad Sandoghchi -- PhD student Department of Physics Sharif University of Technology Tehran, Islamic Republic of Iran email:mohammadsandoghchi at gmail dot com ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] noncolin & projwfc.x (version 5.1.1 & 5.1.2)
On Tue, 2015-03-17 at 23:35 +0330, Mohammad Sandoghchi wrote: > Can anybody check whether projwfc.x works correctly in the new > versions of Quantum Espresso (5.1.1 & 5.1.2) when "noncolin=.true." is > used in the input files of scf and band calculations ? YOU check. If it doesn't work, please report P. -- Paolo Giannozzi, Dept. Chemistry, 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] noncolin & projwfc.x (version 5.1.1 & 5.1.2)
Dear all Can anybody check whether projwfc.x works correctly in the new versions of Quantum Espresso (5.1.1 & 5.1.2) when "noncolin=.true." is used in the input files of scf and band calculations ?(For example in fatband (PP:example05) and k-resolved (PP:example02) calculations.) Thanks Kind regards Mohammad Sandoghchi - PhD student Department of Physics Sharif University of Technology Tehran, Islamic Republic of Iran ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
