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
