[Wien] Fe and Ni volume optimization
Laurence Marks
L-marks at northwestern.edu
Tue Apr 20 16:05:21 CEST 2010
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.
>>
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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.
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