[Wien] Fe and Ni volume optimization
shamik chakrabarti
shamikphy at gmail.com
Tue Apr 20 16:13:07 CEST 2010
Dear Laurence Marks Sir,
Thank you very much for your
suggestions. I will try all of your suggestions and let you know.
With best regards,
Shamik Chakrabarti
2010/4/20 Laurence Marks <L-marks at northwestern.edu>
> case.clmscup/dn are not relevant -- these are for a semicore which is very
> old and may not work (not sure if anyone has used it for years, I never
> have).
>
> You should NOT uncomment the lines
> x dstart -up # -c
> x dstart -dn # -c
> this was incorrect information that you were given.
>
> But this may not explain your problem.
>
> My suggestion: comment those out, cp Ni_sp_vol___0.0.struct to
> Ni_sp.struct, rm *init*, reinitialize (init_lapw or via w2web), redo x
> optimize and rerun. If it still crashes look in Ni_sp_vol___0.0.struct --
> probably something is wrong with it. Also, look in the lapw0.error files
>
> 2010/4/20 shamik chakrabarti <shamikphy at gmail.com>
>
>> Dear Laurence Marks Sir,
>>
>> I am below giving the
>> optimize.job file. Case.clmup/dn are not empty but *case.clmscup/dn *are
>> empty.
>>
>>
>> #!/bin/csh -f
>> # Modify this script according to your needs:
>> # Uncomment one of the lines ... to adjust
>> # starting electron density: either use
>> # clmextrapol
>> # or a clmsum file from a previous run (with smaller k-mesh,...)
>> # convergence criteria,
>> # spin-polarization (change run_lapw to runsp_lapw)
>> # activate min_lapw
>> # modify the save_lapw command
>>
>> if (-e Ni_sp.clmsum && ! -z Ni_sp.clmsum) then
>> x dstart -super
>> endif
>> if (-e Ni_sp.clmup && ! -z Ni_sp.clmup) then
>> x dstart -super -up
>> x dstart -super -dn
>> endif
>>
>> foreach i ( \
>> Ni_sp_vol__-2.0 \
>> Ni_sp_vol__-1.0 \
>> Ni_sp_vol___0.0 \
>> Ni_sp_vol___1.0 \
>> Ni_sp_vol___2.0 \
>> )
>>
>> rm Ni_sp.struct # NFS-bug
>> cp $i.struct Ni_sp.struct
>>
>> # Please uncomment and adapt any of the lines below according to your
>> needs
>> # if you have a previous optimize-run:
>> # cp $i.clmsum Ni_sp.clmsum
>> # cp $i.clmup Ni_sp.clmup
>> # cp $i.clmdn Ni_sp.clmdn
>> # if you want to start with dstart:
>> # x dstart # -c
>> x dstart -up # -c
>> x dstart -dn # -c
>> # recommended option: use charge extrapolation
>> clmextrapol_lapw
>> if (-e Ni_sp.clmup && ! -z Ni_sp.clmup) then
>> clmextrapol_lapw -up
>> clmextrapol_lapw -dn
>> endif
>>
>> # run_lapw -ec 0.0001 # -in1new 3 -in1orig
>> runsp_lapw -ec 0.0001
>> # min -I -j "run_lapw -I -fc 1.0 -i 40 "
>>
>> set stat = $status
>> if ($stat) then
>> echo "ERROR status in" $i
>> exit 1
>> endif
>> save_lapw ${i}
>> # save_lapw -f -d XXX $i
>> end
>>
>> looking forward to you.
>>
>> With best regards,
>> Shamik Chakrabarti
>>
>>
>>
>> 2010/4/20 Laurence Marks <L-marks at northwestern.edu>
>>
>> It should like your optimize.job file does not have the appropriate
>>> clmextrapol/dstart commands in it for spin-polarized; this is one of the few
>>> ways that lapw0 can crash if you do not have overlapping RMTs. Look to see
>>> if you have the relevant case.clmup/case.clmdn files and that they are not
>>> empty. Also, look at the error file, and try running just "x lapw0 -p" (or
>>> no -p if appropriate) as this may give more information.
>>>
>>> 2010/4/20 shamik chakrabarti <shamikphy at gmail.com>
>>>
>>> Dear Swati Madam & Wien2k users,
>>>>
>>>> I
>>>> have edited the optimize.job file to put change in volume by -5%, -3%, -1%
>>>> and 0%. It has calculated the scf for the first 3 structures but is not to
>>>> able to calculate even for the 0% structure. The error appeared is "Error in
>>>> LAPW0" for that last structure. Any help will be greatly appreciated. Thanks
>>>> in advance.
>>>>
>>>> with regards,
>>>> Shamik Chakrabarti
>>>>
>>>>
>>>> On Tue, Apr 20, 2010 at 5:11 PM, shamik chakrabarti <
>>>> shamikphy at gmail.com> wrote:
>>>>
>>>>> 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<http://in.mc12.mail.yahoo.com/mc/compose?to=swati@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<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy@gmail.com>
>>>>>>> >* wrote:
>>>>>>>
>>>>>>>
>>>>>>> From: shamik chakrabarti <shamikphy at gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy@gmail.com>
>>>>>>> >
>>>>>>> Subject: [Wien] Fe and Ni volume optimization
>>>>>>> To: "A Mailing list for WIEN2k users" <
>>>>>>> wien at zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=wien@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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>>>>>
>>>>
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>>>>
>>>
>>>
>>> --
>>> Laurence Marks
>>> Department of Materials Science and Engineering
>>> MSE Rm 2036 Cook Hall
>>> 2220 N Campus Drive
>>> Northwestern University
>>> Evanston, IL 60208, USA
>>> Tel: (847) 491-3996 Fax: (847) 491-7820
>>> email: L-marks at northwestern dot edu
>>> Web: www.numis.northwestern.edu
>>> Chair, Commission on Electron Crystallography of IUCR
>>> www.numis.northwestern.edu/
>>> Electron crystallography is the branch of science that uses electron
>>> scattering and imaging to study the structure of matter.
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>>
>>
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>>
>
>
> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Chair, Commission on Electron Crystallography of IUCR
> www.numis.northwestern.edu/
> Electron crystallography is the branch of science that uses electron
> scattering and imaging to study the structure of matter.
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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