Thank you very much, Layla. Trinh
From: Layla Martin-Samos <lmartinsamos at gmail.com<mailto:[email protected]>> Date: Wed, 15 Feb 2012 01:49:34 -0800 To: JPL <Trinh.Vo at jpl.nasa.gov<mailto:Trinh.Vo at jpl.nasa.gov>> Cc: PWSCF Forum <pw_forum at pwscf.org<mailto:pw_forum at pwscf.org>> Subject: Re: [Pw_forum] How to generatie all kpoints for the case ibrav=0 Dear Trinh, ibrav=0 mean no sym, or you use the automatic way of defining the kpoint grid K_POINTS automatic nkx nky nkz shiftx shifty shiftz or if you can just write by hand a uniform kpoint grid (Monkhorst-Pack), as following: integer :: ikz, iky, ikx, nk real :: weight real :: shiftx, shifty, shiftz read(*,*) nkx, nky, nkz, shiftx, shifty, shiftz nk=nkx*nky*nkz weight=1.0/real(nk) write(*,*) nk do ikz=1,nkz do iky=1,nky do ikx=1,nkx write(*,"(4f15.9)") (real(ikx)-real(1.0)+shiftx)/real(nkx), (real(iky)-real(1.0)+shifty)/real(nky), & (real(ikz)-real(1.0)+shiftz)/real(nkz), weight enddo enddo enddo the program uses crystal coordinates. So from the output in the pwscf input file you should write K_POINTS crystal ....... bests Layla 2012/2/15 Vo, Trinh (388C) <Trinh.Vo at jpl.nasa.gov<mailto:Trinh.Vo at jpl.nasa.gov>> Dear All, I run a scf calculation for a system, which is base center orthorhombic, (space group #36). In the output file, I obtained a list of kpoits in irreducible BZ. For ibrav > 0, I can use "kpoint.x" to generate the whole kpoint list in the BZ. For the case ibrav=0, is there a way that I can obtain something similar? Thank you very much, Trinh Vo Computing group JPL/CalTech _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120215/973a522b/attachment-0001.htm
