[Wien] case.inq

[Peter Blaha]

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 Íõ¾²:
> 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