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