[Wien] Fe and Ni volume optimization

[swati chaudhury]

Hi shamik, Take your structure file with default RMT and try volume optimization at 0%. If any problem that means you have some problem in structure file because I did spin-polarised calculation of Fe without any trouble. If it is you send me the structure file. One more thing you have to delete the file x dstart # -c in the script.best wishes.swati 

--- On Tue, 20/4/10, shamik chakrabarti <shamikphy at gmail.com> wrote:

From: shamik chakrabarti <shamikphy at gmail.com>
Subject: Re: [Wien] Fe and Ni volume optimization
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Tuesday, 20 April, 2010, 5:11 PM

Dear Madam,

                         I have reduced the Rmt value by 8% from the almost touching sphere value. Then I get scf for three structures -5% and -3% and -2%....but it is not working even for increment of 1% from the experimental structure. As it is working for reduced volume hence there should not be any problem such as overlapping of muffin-tin sphere. Then why it is not working for increased volume?...the same error is appearing " error in LAPW0" even for the 1% increased structure. The 0% structure is giving proper scf as I have run one scf before the volume optimization and it has worked well.


regards,
Shamik Chakrabarti

2010/4/20 swati chaudhury <swati at rcais.res.in>


Hi Shamik,
    You can try volume optimization at 0% in spin-polarised case as a case study. Then see what will happen any error or not. If not, put +2% and -2% working or not. If ok, check your RMT value and then try with other values. Sometimes the process looks like illogical but it helps to find out problem.

best of luck.
swati

--- On Tue, 20/4/10, shamik chakrabarti <shamikphy at gmail.com> wrote:


From: shamik chakrabarti <shamikphy at gmail.com>

Subject: Re: [Wien] Fe and Ni volume optimization
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>

Date: Tuesday, 20 April, 2010, 3:01 PM


Dear Swati Madam ,

                                      I have uncommented both the dstart -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is calculating for the first structure (-5% of the experimental structure). but it is not able to calculate the scf for the 2nd structure onwards. I think it may not able to extrapolate the charge density properly from the earlier calculation by clmextrapol_lapw or what is exactly happening I don't know!............



2010/4/20 swati chaudhury <swati at rcais.res.in>





Hi Shamik,
    You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw (after that you put your requirements)  in optimize.job script. It will work.

best wishes.
swati

--- On Tue, 20/4/10, shamik chakrabarti <shamikphy at gmail.com> wrote:



From: shamik chakrabarti <shamikphy at gmail.com>

Subject: [Wien] Fe and Ni volume optimization
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>

Date: Tuesday, 20 April, 2010, 1:20 PM





Dear Wien2k users,

I want to do volume optimization for Fe and Ni. I have taken spin polarization for both the cases and started volume optimization with changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). After calculation of scf for -5% structure when it started scf for -3% structure it shows error in the first cycle as "error in LAPW0" and would not run further. This happen for both the cases. Now when I removed spin polarization and calculates volume optimization without taking into account this spin polarization it was able to calculate the scf for all the structures. But only with spin polarization it was showing error for the 2nd structure. Any help in this regard will be appreciated. Thanks in advance.


with regards,
Shamik Chakrabarti

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