[Wien] errors in running SCF , a improved SrBi2Ta2O9 unit cell

[Peter Blaha]

Your structure definition is completely wrong.
It is impossible that Ta and O come that close and you need sphere radii 
of 1.3 bohr for them.

Dong Su schrieb:
> Dear Wien Users:
> 
> I got a problem in running SCF procedure with wien2k.
> 
> I am running wien 2k on a machine of 7 clusters work station with
> operating system Linux.
>  The purpose of my calculations is to get DOS for  SBT1.
>  SBT1 has a improved unit cell from the compound: SrBi2Ta2O9 (A21am , Ferroelectrics)
> 
> I got this unit cell  by following routine:
> 1 I wrote down the XYZ coordinate for every single atom in SrBi2Ta2O9 unit cell. There are 4*14=56 atoms.
> 2 I reduced the space group from A21am to P
> 3 I removed one oxygen atom from the unit cell.
> 4 I run the “nn” and “sgroup” in initialized calculation to get the new unit cell.
> That was fine.
> See attachments SBT1.struct and SBT1. in1_st for more information.
> 
> Then I run initialized calculation (in w2web) step by step , with parameters:
> R-MT*K-MAX=7; Emax=2.5; Mixer=0.01/0.4 and K-mesh=5-10.
> That was fine.
> 
> I run the SCF (parallel mode) and the program stops at error warning.
> With LAPW1.error:
> 
> “**  Error in Parallel LAPW1
> **  LAPW1 STOPPED at Sat Mar 31 09:57:39 MST 2007
> **  check ERROR FILES!
>  'SELECT' - no energy limits found for L= 0                                   
>  'SELECT' - E-bottom   -7.53500   E-top -200.00000                            
>  'SELECT' - no energy limits found for L= 0                                   
>  'SELECT' - E-bottom   -7.53500   E-top -200.00000                            
>  'SELECT' - no energy limits found for L= 0                                   
>  'SELECT' - E-bottom   -7.53500   E-top -200.00000                            
>  'SELECT' - no energy limits found for L= 0                                   
>  'SELECT' - E-bottom   -7.53500   E-top -200.00000                            
>  'SELECT' - no energy limits found for L= 0                                   
>  'SELECT' - E-bottom   -7.53500   E-top -200.00000                             ”
> 
> LPAW1_*.error have similar information.
> 
> and SBT1.dayfile:
> 
> “Calculating SBT1 in /home/sd/lapw/SBT1
> on extal.la.asu.edu
> 
>     start       (Sat Mar 31 09:35:20 MST 2007) with lapw0 (20/20 to go)
>> ;   lapw0 -p   (09:35:20) starting parallel lapw0 at Sat Mar 31 09:35:20 MST 2007
> --------
> running lapw0 in single mode
> 879.970u 1.480s 22:12.38 66.1%  0+0k 0+0io 2100pf+0w
>> ;   lapw1  -c -p       (09:57:33) starting parallel lapw1 at Sat Mar 31 09:57:33 MST 2007
> ->;  starting parallel LAPW1 jobs at Sat Mar 31 09:57:33 MST 2007
> running LAPW1 in parallel mode (using .machines)
> 7 number_of_parallel_jobs
> **  LAPW1 crashed!
> 17.550u 0.490s 0:06.35 284.0%   0+0k 0+0io 27633pf+0w
> 
>> ;   stop error”
> 
> -       I have already tried change the RMT, Mixer(0.01-0.4), Emax from 1.5-3.5. but I have not found the solution for this problem.
> 
> Does anybody know why this happenning? Thanks a lot.
> If you need any more information about the error or calculation, please let me know.
> 
> 
> Dong SU
> 
> Postdoctoral Research Associate
> Dept. Of Physics, Arizona State University
> P.O. Box 871504
> Tempe, Arizona 85287-1504
> Phone: 480-965-6327
> Fax: 480-965-7954
> E-mail: dong.su at asu.edu
> 
> 
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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