[Wien] How to do volume optimization with HUbbard-U+SO+SP

[Fecher, Gerhard]

You write
"But my problem is , I get the same lattice parameter for all the different U values which I was not expected. I am not sure whether my procedure is wrong. In optimize.job I used " runsp_lapw -ec 0.0001 -fc 1" ( I am actually not sure whether this is the right command to include all SP+U+SO in the volume optimization) "

When you realised that the results of the calculations are the same for all U,
did you check the dayfile whether or not the programms orb, lapwdm, and lapwso were running ?
Did you check the output files e.g. case.outputorbup/dn etc. or the scffiles e.g. case.scf, case.scfso etc. ?

... and when I see your command "runsp_lapw -ec 0.0001 -fc 1" my question to you is
   Which switches do you need for LDA  + U etc. calculations ?
   Why don't you use them ?
If you don't tell the program what you like it to do, it will not do it.

"But I am not sure whether I needs to use orb/so since I already added them?" 
==> "runsp_lapw -ec 0.0001 -fc 1" 
==> NO you did not, why ?

Maybe you should answer my questions to draw your conclusion.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von shaymlal dayananda [kcsdayananda at yahoo.com]
Gesendet: Donnerstag, 12. Januar 2017 22:01
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] How to do volume optimization with HUbbard-U+SO+SP

Dear Pro. Gerhard

Yes I read it. Actually I wanted to know whether it needs to use " runsp lapw -orb -so " when I do volume optimization too. Because before I do volume opt. I followed
1. run[sp]_lapw  : for normal scf with sp  then saved with " save_lapw
2. I added SO with "initso_lapw" and " runsp_lapw -so" and saved
3. LDA+U with "runsp lapw -orb -so"


Next thing I want is to do volume optimization. But I am not sure whether I needs to use orb/so since I already added them?  Or can I go directly to volume optimization with "runsp lapw -orb -so" skipping the three steps I mentioned above.

I am sorry for my basic questions. Your answer helps me to do this correct.

Thank you in advance

Chami


On Thursday, January 12, 2017 2:08 PM, "Fecher, Gerhard" <fecher at uni-mainz.de> wrote:


Did you read the manual ?
Which switches do you need for LDA  + U etc. calculations ?
Why don't you use them ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________

Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von shaymlal dayananda [kcsdayananda at yahoo.com<mailto:kcsdayananda at yahoo.com>]
Gesendet: Donnerstag, 12. Januar 2017 19:58
An: wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>
Betreff: [Wien] How to do volume optimization with HUbbard-U+SO+SP

Dear Developers and WIEN2k users

I am quite new to WIEN2k code even though have tried examples and have some basic idea how to use it. I need your help to solve my problem regarding a Hubbard U calculation.

I tried to include hubbard-U correction in the volume optimization of U2Mo, an inter-metallic structure. I want to try different hubbard U (I tried 0, 1 ,2 and 6 eV) values to see how it affect to the lattice constant. I followed the following steps as in NiO example.

1. Normal SCF with spin polarization(SP) with GGA
2. then Scf+SP+U
3. then SCF+SP+U+SO
4. Next I did volume optimization and got the V0

for all the U up to 6 eV.

But my problem is , I get the same lattice parameter for all the different U values which I was not expected. I am not sure whether my procedure is wrong. In optimize.job I used " runsp_lapw -ec 0.0001 -fc 1" ( I am actually not sure whether this is the right command to include all SP+U+SO in the volume optimization)

I appreciate if someone could advice me on this.

Thank you
Chami
PhD candidate
Kyushu University


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