Dear Laurence Marks Sir,<br><br> I am below giving the optimize.job file. Case.clmup/dn are not empty but <b>case.clmscup/dn </b>are empty. <br><br><br>#!/bin/csh -f<br> # Modify this script according to your needs: <br>
# Uncomment one of the lines ... to adjust<br> # starting electron density: either use <br> # clmextrapol<br> # or a clmsum file from a previous run (with smaller k-mesh,...)<br> # convergence criteria,<br>
# spin-polarization (change run_lapw to runsp_lapw)<br> # activate min_lapw <br> # modify the save_lapw command<br> <br> if (-e Ni_sp.clmsum && ! -z Ni_sp.clmsum) then<br> x dstart -super<br>
endif<br> if (-e Ni_sp.clmup && ! -z Ni_sp.clmup) then<br> x dstart -super -up<br> x dstart -super -dn<br> endif<br> <br>foreach i ( \<br> Ni_sp_vol__-2.0 \<br> Ni_sp_vol__-1.0 \<br>
Ni_sp_vol___0.0 \<br> Ni_sp_vol___1.0 \<br> Ni_sp_vol___2.0 \<br> )<br> <br> rm Ni_sp.struct # NFS-bug<br>
cp $i.struct Ni_sp.struct<br> <br> # Please uncomment and adapt any of the lines below according to your needs <br> # if you have a previous optimize-run:<br> # cp $i.clmsum Ni_sp.clmsum<br> # cp $i.clmup Ni_sp.clmup<br>
# cp $i.clmdn Ni_sp.clmdn<br> # if you want to start with dstart:<br> # x dstart # -c <br> x dstart -up # -c <br> x dstart -dn # -c <br> # recommended option: use charge extrapolation<br> clmextrapol_lapw<br>
if (-e Ni_sp.clmup && ! -z Ni_sp.clmup) then<br> clmextrapol_lapw -up<br> clmextrapol_lapw -dn<br> endif<br> <br> # run_lapw -ec 0.0001 # -in1new 3 -in1orig <br> runsp_lapw -ec 0.0001<br> # min -I -j "run_lapw -I -fc 1.0 -i 40 "<br>
<br> set stat = $status<br> if ($stat) then<br> echo "ERROR status in" $i<br> exit 1<br> endif<br> save_lapw ${i}<br> # save_lapw -f -d XXX $i<br> end<br> <br>looking forward to you.<br>
<br>With best regards,<br>Shamik Chakrabarti<br><br><br><br><div class="gmail_quote">2010/4/20 Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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.<br>
<br><div class="gmail_quote">2010/4/20 shamik chakrabarti <span dir="ltr"><<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>></span><div><div></div><div class="h5"><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear Swati Madam & Wien2k users,<br><br> 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.<br>
<br>with regards,<br><font color="#888888">Shamik Chakrabarti</font><div><div></div><div><br><br><div class="gmail_quote">On Tue, Apr 20, 2010 at 5:11 PM, shamik chakrabarti <span dir="ltr"><<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Dear Madam,<br><br> 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.<br>
<br>regards,<br><font color="#888888">Shamik Chakrabarti</font><div><div></div><div><br><br><div class="gmail_quote">2010/4/20 swati chaudhury <span dir="ltr"><<a href="mailto:swati@rcais.res.in" target="_blank">swati@rcais.res.in</a>></span><br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit;" valign="top">
<div>Hi Shamik,</div>
<div> 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.</div>
<div>best of luck.</div><div>
<div>swati<br><br>--- On <b>Tue, 20/4/10, shamik chakrabarti <i><<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>></i></b> wrote:<br></div>
</div><blockquote style="border-left: 2px solid rgb(16, 16, 255); padding-left: 5px; margin-left: 5px;"><div><br>From: shamik chakrabarti <<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>><br>
</div>Subject: Re: [Wien] Fe and Ni volume optimization<div><br>To: "A Mailing list for WIEN2k users" <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
</div>Date: Tuesday, 20 April, 2010, 3:01 PM<div><div></div><div><br><br>
<div>Dear Swati Madam ,<br><br> 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!............<br>
<br>
<div class="gmail_quote">2010/4/20 swati chaudhury <span dir="ltr"><<a href="http://in.mc12.mail.yahoo.com/mc/compose?to=swati@rcais.res.in" rel="nofollow" target="_blank">swati@rcais.res.in</a>></span><br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<table border="0" cellpadding="0" cellspacing="0">
<tbody>
<tr>
<td style="font-family: inherit; font-size-adjust: inherit; font-stretch: inherit;" valign="top">Hi Shamik,<br> 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.<br>
best wishes.<br>swati<br><br>--- On <b>Tue, 20/4/10, shamik chakrabarti <i><<a href="http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy@gmail.com" rel="nofollow" target="_blank">shamikphy@gmail.com</a>></i></b> wrote:<br>
<blockquote style="border-left: 2px solid rgb(16, 16, 255); padding-left: 5px; margin-left: 5px;"><br>From: shamik chakrabarti <<a href="http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy@gmail.com" rel="nofollow" target="_blank">shamikphy@gmail.com</a>><br>
Subject: [Wien] Fe and Ni volume optimization<br>To: "A Mailing list for WIEN2k users" <<a href="http://in.mc12.mail.yahoo.com/mc/compose?to=wien@zeus.theochem.tuwien.ac.at" rel="nofollow" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
Date: Tuesday, 20 April, 2010, 1:20 PM
<div>
<div></div>
<div><br><br>
<div>Dear Wien2k users,<br><br>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.<br>
<br>with regards,<br>Shamik Chakrabarti<br></div><br></div></div>-----Inline Attachment Follows-----<br><br>
<div>_______________________________________________<br>Wien mailing list<br><a href="http://mc/compose?to=Wien@zeus.theochem.tuwien.ac.at" rel="nofollow" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="nofollow" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</div></blockquote></td></tr></tbody></table><br>_______________________________________________<br>Wien mailing list<br><a href="http://in.mc12.mail.yahoo.com/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at" rel="nofollow" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="nofollow" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br></blockquote></div><br></div><br>-----Inline Attachment Follows-----<br>
<br>
<div>_______________________________________________<br>Wien mailing list<br><a href="http://in.mc12.mail.yahoo.com/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</div></div></div></blockquote></td></tr></tbody></table><br>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br></blockquote></div><br>
</div></div></blockquote></div><br>
</div></div><br>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br></blockquote></div></div></div><br><br clear="all"><div><div></div><div class="h5"><br>-- <br>Laurence Marks<br>Department of Materials Science and Engineering<br>MSE Rm 2036 Cook Hall<br>2220 N Campus Drive<br>Northwestern University<br>
Evanston, IL 60208, USA<br>
Tel: (847) 491-3996 Fax: (847) 491-7820<br>email: L-marks at northwestern dot edu<br>Web: <a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>Chair, Commission on Electron Crystallography of IUCR<br>
<a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu/</a><br>Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.<br>
</div></div><br>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br></blockquote></div><br>