The default value 0.30 has to be changed. Use the –in1ef switch in
runsp_lapw
This is NOT TRUE ! When you use the latest WIEN2k version, I do NOT
recommend -in1ef anymore. Any 0.30 will be automatically adjusted to
EF-0.2 Ry.
*From:*[email protected]
[mailto:[email protected]] *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
<[email protected] <mailto:[email protected]>> wrote:
Please attach your case.in1(c) and case.inso files
Suddhasattwa
*From:*[email protected]
<mailto:[email protected]>
[mailto:[email protected]
<mailto:[email protected]>] *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
<[email protected] <mailto:[email protected]>> 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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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: [email protected] WWW:
http://info.tuwien.ac.at/theochem/
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