[Wien] Problem in SO calculation

[Ghosh SUDDHASATTWA]

The default value 0.30 has to be changed. Use the -in1ef switch in
runsp_lapw 

 

 

 

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peram
sreenivasa reddy
Sent: Tuesday, May 28, 2013 5:46 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Problem in SO calculation

 

Dear Ghosh,

These are my case.in1 and case.inso files

case.in1:

WFFIL  EF=.01061   (WFFIL, WFPRI, ENFIL, SUPWF)
  9.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -3.72      0.001 STOP 1
 1   -2.07      0.002 CONT 1
 1    0.30      0.000 CONT 1
 2    0.30      0.005 CONT 1
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -4.35      0.001 STOP 1
 1   -2.58      0.002 CONT 1
 1    0.30      0.000 CONT 1
 2    0.30      0.005 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 1    0.30      0.000 CONT 1
 1   -4.80      0.001 STOP 1
 0    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       5.0    95   emin/emax/nband

case.inso:

WFFIL
4  0  0                 llmax,ipr,kpot
-10  1.5                Emin, Emax
    0 0 1                           h,k,l (direction of magnetization)
 3                       number of atoms with RLO
1 -2.07 0.002 CONT             atom-number, E-param for RLO
2 -2.58 0.002 CONT             atom-number, E-param for RLO
3 -4.80 0.001 STOP             atom-number, E-param for RLO
0  0                     number of atoms without SO, atomnumbers






On Tue, May 28, 2013 at 5:40 PM, Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in>
wrote:

Please attach your case.in1(c) and case.inso files 

 

Suddhasattwa 

 

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peram
sreenivasa reddy
Sent: Tuesday, May 28, 2013 5:33 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Problem in SO calculation

 

Dear Ghosh and Stefaan,

Thank you very much for your replay. I completed SO for non magnetic case.
Now i want to run SO in magnetic case. This error came while running in
Magnetic case. 

Dear Ghosh sir, I tried your commands. Still same error is coming.

On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier
<Stefaan.Cottenier at ugent.be> wrote:


See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html

Stefaan

 

                 I got error like below while running SO calculation.
Can i  know how to rectify it.

  LAPW0 END
  LAPW1 END
  LAPW1 END
LAPWSO END
L2main - QTL-B Error

 

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