[Wien] Fe and Ni volume optimization

shamik chakrabarti shamikphy at gmail.com
Tue Apr 20 15:48:55 CEST 2010


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
>>>>>
>>>>> -----Inline Attachment Follows-----
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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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