Thanks. N.B., is the write statement
write(*,*) 'Lattice symmetry requires equal mesh in y and z direction' inconsistent -- should be x and z ? On Wed, Sep 7, 2016 at 3:37 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > There is no problem with kgen. > > Your two structures are P and B lattices. > > You will never be able to make identical k-meshes for them, as the BZ is > different and also the size of the unit cell and number of atoms/unit > cell differ by a factor of 2 (although one specifies the same lattice > parameters a,b,c). > > It is like: bcc Fe and Fe in a simple cubic cell with 2 atoms/cube. > > For a comparison of fine details one has either to converge both > k-meshes, or double the cell (making the B cell --> P), then > constraining symmetry by labelling some atoms). Then the k-meshes can be > made identical. > > Am 07.09.2016 um 16:11 schrieb Laurence Marks: >> One of my students noticed an inconsistency in basdiv.f which might be >> a source of a problem she has (or not), see below. For certain the >> code and comments appear to be inconsistent: >> >> read(*,*) n >> if((iarb(1).eq.1).and.(n(1).ne.n(2))) then >> write(*,*) 'Lattice symmetry requires equal mesh in x >> and y direction' >> goto 123 >> endif >> if((iarb(2).eq.1).and.(n(1).ne.n(3))) then >> write(*,*) 'Lattice symmetry requires equal mesh in x >> and z direction' >> goto 123 >> endif >> if((iarb(3).eq.1).and.(n(1).ne.n(3))) then >> write(*,*) 'Lattice symmetry requires equal mesh in y >> and z direction' >> goto 123 >> endif >> endif >> >> Suggestions? >> >> >> ---------- Forwarded message ---------- >> From: Tassie Andersen <tasskand...@gmail.com> >> Date: Tue, Sep 6, 2016 at 12:21 PM >> Subject: Likely source/s of stupid kgen error >> To: Laurence Marks <l-ma...@northwestern.edu> >> >> >> Hello Laurie, >> >> I think I may have found the source/s of the kgen error I described. I >> searched for the exact error message in $WIENROOT/SRC_kgen and found >> something helpful in basdiv.f . From what I can tell this file takes >> in some variables, one of which describes whether the unit cell has >> any equal length dimensions (x ,y , z), this is described in the >> heading info by 'IARB' . >> >> The problem is that later, when it checks the values of IARB (and can >> generate a subsequent error message) it uses the following routine >> with cases to check against : >> >> if(NMSHP.le.0) then >> 123 write(*,*) " Specify 3 mesh-divisions (n1,n2,n3):" >> read(*,*) n >> if((iarb(1).eq.1).and.(n(1).ne.n(2))) then >> write(*,*) 'Lattice symmetry requires equal mesh in x >> and y direction' >> goto 123 >> endif >> if((iarb(2).eq.1).and.(n(1).ne.n(3))) then >> write(*,*) 'Lattice symmetry requires equal mesh in x >> and z direction' >> goto 123 >> endif >> if((iarb(3).eq.1).and.(n(1).ne.n(3))) then >> write(*,*) 'Lattice symmetry requires equal mesh in y >> and z direction' >> goto 123 >> endif >> endif >> NMSHP=(N(1)+1)*(N(2)+1)*(N(3)+1) >> RETURN >> END >> >> Notice that case 'if((iarb(2).eq.1).and.(n(1).ne.n(3))) then' and >> 'if((iarb(3).eq.1).and.(n(1).ne.n(3))) then' have the same >> requirements for variable n. This should probably be the following >> instead (if I'm reading correctly): >> >> if(NMSHP.le.0) then >> 123 write(*,*) " Specify 3 mesh-divisions (n1,n2,n3):" >> read(*,*) n >> if((iarb(1).eq.1).and.(n(1).ne.n(2))) then >> write(*,*) 'Lattice symmetry requires equal mesh in x >> and y direction' >> goto 123 >> endif >> if((iarb(2).eq.1).and.(n(2).ne.n(3))) then >> write(*,*) 'Lattice symmetry requires equal mesh in x >> and z direction' >> goto 123 >> endif >> if((iarb(3).eq.1).and.(n(1).ne.n(3))) then >> write(*,*) 'Lattice symmetry requires equal mesh in y >> and z direction' >> goto 123 >> endif >> endif >> NMSHP=(N(1)+1)*(N(2)+1)*(N(3)+1) >> RETURN >> END >> >> However, in the intro commented text there's a note saying '2 and 3 >> are reversed?' so I'm not sure is IARB(2)=1 specifies if y = z or if x >> = z (vice versa with IARB(3) = 1). So either the fix I propose or the >> corresponding one for the iarb(3) condition needs to be altered. >> However, this doesn't solve the root of the problem (though it is >> annoying and keeps you from entering the proper values). >> >> The real issue is that my structure, where x=y=/=z should have >> iarb(1)=1 and iarb(2), iarb(3) =/= 1. Somehow iarb(2) is being set to >> 1 in this particular case (but not others with a different symmetry >> group). The only file I can find that sets IARB values is bravai.f (or >> birken.f or bravai_bla, but these two don't seem to be called ever). I >> can't figure out where it's messing it up though. It'd be good to >> print all three IARB values after bravai.f runs to check it but I'm >> not sure how to do that. Any suggestions are appreciated. >> >> So it seems there are at least 2 issues. >> >> Regards, >> Tassie >> >> > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at&d=CwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=HDTPjM91NPMDRN_ayM3D-ot6b3qMvybvCGnR0ODQJ4E&s=0FgzqJvmvWGon33xdzO11Xrc99OWY9tFGxMf-C0c9JI&e= > WWW: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.imc.tuwien.ac.at_staff_tc-5Fgroup-5Fe.php&d=CwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=HDTPjM91NPMDRN_ayM3D-ot6b3qMvybvCGnR0ODQJ4E&s=2UyIjSFpiJLCL1zoI2Qx_7t--jnMbuiJSXMaeD-0CrA&e= > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=CwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=HDTPjM91NPMDRN_ayM3D-ot6b3qMvybvCGnR0ODQJ4E&s=kC_y4LnQVvkE19jKjsTxsdOd8tB-Su__aFlTWzmlVIU&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=CwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=HDTPjM91NPMDRN_ayM3D-ot6b3qMvybvCGnR0ODQJ4E&s=uJR3nCK748UiBriE2HGyYXQUT-wY8ixQQKR7Vt2qzJ8&e= -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html