I see no issue. SO mixes the spin up and down together [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03696.html
], such that case.energysoup and case.energysodn are the same [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09685.html
]. I remember readin
Dear Prof. Balah
I followed the instructions:
1. run normal scf. It was spin-polarized case and I found different
scf.energyup and scf.energydn.
2. initso
3. runsp -so
It is done but when I checked the difference of scf.energysoup and
scf.energysodn there is no difference. May I know the issue?
Kin
>> 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
Yes I did save lapw
Use initso
Wien2k 14.2
On Thursday, 14 January 2016, Gavin Abo wrote:
> 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 i
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.
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
wrote:
> The program came to a wrong way. Wh
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
-
Dear All
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 2ETEST: 7.152
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