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

[Dong Su]

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
-------------- next part --------------
A non-text attachment was scrubbed...
Name: SBT1.in1_st
Type: application/octet-stream
Size: 10780 bytes
Desc: SBT1.in1_st
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070403/72c6f27f/SBT1.obj