[Wien] case.inq

[王静]

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