You are using an old version of WIEN2k with a new version of the UG. Are you a legally registered WIEN2k user ?
Am 04.11.2010 02:35, schrieb ????: > hi,Wien users, > When I want to use the qtl program, I copy a case.inq template from > SRC_templates, but I found the format is different from the one in UG 8.2.2 > (page 112). The .inq file from SRC_templates is: > ------------------ top of file: case.inq -------------------- > SUMA /FULL ( j=1/2 or 1/2,-1/2 and 1/2,1/2 extra) > DOSYM /NOSYM ( symmetrization is/is not performed ) > -9. 9. ( energy window) > 0. ( fermi energy) > 1 ( number of atoms for which the DOS are calculated) > 1 1 ( jatom latom (index of ineq. atom, orbital quantum > number - only one per atom) > ------------------- bottom of file ------------------------ > > While that in UG has the format: > > ------------------ top of file: case.inq -------------------- > -7. 2. Emin Emax > 2 number of selected atoms > 1 2 0 0 iatom1 qsplit1 symmetrize loro > 2 1 2 nL1 p d > 3 3 1 1 iatom2 qsplit2 symmetrize loro > 4 0 1 2 3 nL2 s p d f > 1. 1. 1. new axis z > ------------------- bottom of file ------------------------ > Since I do not really know the exact meaning of the elements of the former > one, I try to use the format from UG and modify the file according my needs. > But the sentence ??while: Expression Syntax?? appear after I type the command > ??x qtl ?Cso -up??. My .inq file is: > ------------------ top of file: case.inq -------------------- > -10. 6. > 2 > 5 1 0 0 > 1 2 > 6 1 0 0 > 1 2 > ------------------- bottom of file ------------------------ > Could someone explain me the meaning of each element in the case.inq file > from the SRE_template or what is the problem when I use the format in UG. > Thanks in advance! > > Best regards! > > > > ????????????????WangJing > ????????????????wangjingjing at ciac.jl.cn > ????????????????????2010-11-04 > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materialchemie, TU Wien Getreidemarkt 9 A-1060 Vienna Austria
