[Wien] Need your help

[Gavin Abo]

You can read on the "WIEN2k-FAQ: QTL-B" page (link in the post at 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09989.html 
) about what it means to have an "E-top -200.00000" (like in your error 
message).

In order to diagnosis why it could not find E-TOP, you should look at 
files like case.struct, case.in1, and case.scf1 as described in the 
WIEN2k usersguide [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11677.html 
] and on the "WIEN2k-FAQ: The SCF cycle fails after a few iterations" 
page [ http://www.wien2k.at/reg_user/faq/scf.html ].

On 7/10/2015 10:19 AM, sikander Azam wrote:
> Dear All
> please help me how to solve this problem
> **  Error in Parallel LAPW1
> **  LAPW1 STOPPED at Fri Jul 10 18:16:53 CEST 2015
> **  check ERROR FILES!
> Error in LAPW1
>  'SELECT' - no energy limits found for atom  12  L= 2
>  'SELECT' - E-bottom   -3.02345   E-top -200.00000
> Error in LAPW1
>  'SELECT' - no energy limits found for atom  12  L= 2
>  'SELECT' - E-bottom   -3.02345   E-top -200.00000
> Error in LAPW1
>  'SELECT' - no energy limits found for atom  12  L= 2
>  'SELECT' - E-bottom   -3.02345   E-top -200.00000
> Error in LAPW1
>  'SELECT' - no energy limits found for atom  12  L= 2
>  'SELECT' - E-bottom   -3.02345   E-top -200.00000
> Error in LAPW1
>  'SELECT' - no energy limits found for atom  12  L= 2
>  'SELECT' - E-bottom   -3.02345   E-top -200.00000
> Error in LAPW1
>  'SELECT' - no energy limits found for atom  12  L= 2
>  'SELECT' - E-bottom   -3.02345   E-top -200.00000
> Regards
> Azam