Did you do a save_lapw between your steps 1 and 2 [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11363.html
]?
Step 2, you prepared all your files manually? There is script
initso_lapw that you can use for that [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10625.html
].
Are you using WIEN2k 14.2 with the clmchange patch [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12595.html
]?
You checked the error and scf files according to the FAQ and made sure
that you do not have any QTL-B warnings or ghostbands [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06051.html
,
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13577.html
]?
On 1/14/2016 12:43 AM, Muhammad Sajjad wrote:
What I did is
1. run simple scf (spin polarized)
2. prepared inputs for SOC and U.
3. runsp_lapw -so -orb -cc 0.0001 -ec 0.0001
The required files are attached herewith.
In structure I have Te3BiPr
On Thu, Jan 14, 2016 at 11:38 AM, Lyudmila Dobysheva <lyuk...@mail.ru
<mailto:lyuk...@mail.ru>> wrote:
The program came to a wrong way. Why? Nobody can guess without
information. Start from sending files case.inorb, indm, struct;
maybe some other files also have to be sent...
Did you used soc in "SImple scf" that runs well? If not - send
case.inso.
Best wishes
Lyudmila Dobysheva
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14.01.2016 00:51, Muhammad Sajjad wrote:
HOw to solve the issue of appearing QTLB erro in soc+U
calculation?
SImple scf runs well but this appear in soc+U in cycle 2 as:
hup: Command not found.
LAPW0 END
LAPW1 END
LAPW1 END
LAPWSO END
LAPW2 END
LAPW2 END
LAPWDM END
CORE END
CORE END
MIXER END
in cycle 2 ETEST: 7.1529263500000000 CTEST: 7.6432934
hup: Command not found.
LAPW0 END
ORB END
ORB END
LAPW1 END
LAPW1 END
LAPWSO END
L2main - QTL-B Error
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Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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