<div dir="ltr"><div><div><div>query in point no 2 is solved. <br></div>Not its working. Plz see rest three queries.<br><br></div>regards<br></div>Bhamu<br><br><div><div><div><div><div class="gmail_extra"><div class="gmail_quote">On Sun, Apr 17, 2016 at 12:17 AM, Dr. K. C. Bhamu <span dir="ltr"><<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><span style="color:rgb(0,0,0)"><font size="2">Thank you Prof Laurence<br>plz see below queries</font></span><b><font size="4"><span style="color:rgb(0,0,255)"><br><br>1</span></font>.</b> In the link <br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10954.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10954.html</a><br>
</div>
<div>You mentioned one more step that I wanted to confirm.<br>
cp *.in1_orig case.in1</div><br><span style="color:rgb(0,0,255)"><font size="4"><b>2.</b></font></span> And: <br><br>But the code was compiled successfully without any error and working for other scf calculations.<br></div><div>init_lapw is working well.<br><br></div>Only "x ****"command is not working.<br></div>When I run only "nn" it shows <br><br>Bhamu# nn<br> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about<br> 1.d-5, 20)]<br>2<br> ERROR IN OPENING NN.DEF !!!!<br>NN.DEF<br>Bhamu#<br><div><div class="gmail_extra"><br clear="all"><div><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><span style="color:rgb(0,0,255)"><font size="4">3</font></span>. <b>As "x clminter" is not working in cluster so What I did in cluster is;</b> setrmt case -r 5 for 5%<br><pre>cp case.struct_setrmt case.struct_new <br></pre>
<pre>x clminter (I just did it but *.clsum_new file was not generated)<br>cp case.struct_new case.struct <br></pre>
<pre>and then<br>min -j 'run_lapw -p -I -fc 1.0 -i 100<br></pre>
<pre>and now 5 cycle is going on and no step size error occurred till now. <br><br><span style="color:rgb(0,0,255)"><font size="4">4. </font></span>If I run the command "min -j 'run_lapw -p -I -fc 1.0 -i 100'' it means it is for MSR1a scheme but in my case.inm <br>it shows MSR1 only, why so?<b><br></b></pre><b><span style="color:rgb(0,0,255)"><span style="color:rgb(0,0,0)">------------------------------------------------</span><br>Dr. K. C. Bhamu<br><span style="color:rgb(0,0,0)">(UGC-Dr. D. S. Kothari Postdoc Fellow)</span><br>Department of Physics<br>Goa University, Goa-403 206<br>India<br>Mob. No. +91-9782911977</span></b></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Sun, Apr 17, 2016 at 12:02 AM, Laurence Marks <span dir="ltr"><<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p dir="ltr">If you cannot run "x clminter" you have many problems, e.g. PATH & more. Solve those first.</p>
<div class="gmail_quote">On Apr 16, 2016 13:16, "Dr. K. C. Bhamu" <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div dir="ltr">
<div>Dear Prof Laurence Plz do not reply for last mail.<br>
</div>
Plz see this.<br>
<div>
<div><br>
Thank you Prof Laurence for confirmation of the procedure <br>
<div class="gmail_extra">
<div class="gmail_quote">
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div><br>
</div>
I did the same as you mentioned.<br>
<div>1) Do setrmt ... as appropriate. >>> setrmt case -r 5 for 5% reduction<br>
</div>
<div>2) cp case.struct_setrmt case.struct_new >> yes <br>
</div>
<div>3) x clminter >> yes<br>
</div>
<div>4) cp case.clmsum_new case.clmsum >> yes<br>
</div>
<div>5) If you are doing spin polarized, then do x clminter -up ; cp case.clmup_new case.clmup >>> no sp<br>
</div>
<div>6) cp case.struct_new case.struct >>> yes<br>
<br>
</div>
<div>In the link <br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10954.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10954.html</a><br>
</div>
<div>You mentioned one more step that I wanted to confirm.<br>
cp *.in1_orig case.in1</div>
<div><br>
</div>
<br>
<div class="gmail_extra">Please suggest me any appropriate solution for cluster<br>
<pre> When I tried to run this command " x clminter" on a cluster then its not working (nothing happening) <br> even it erases few in history (that we getting by scrolling the arrow keys) of commands the I ran previously. <b><br>How to solve this problem? Even none of "x ***" command is executable on remote cluster. <br><br></b></pre>
<pre><b>As "x clminter" is not working in cluster so What I did in cluster is;<br></b> setrmt case -r 5 for 5%<br><br>cp case.struct_setrmt case.struct_new <br></pre>
<pre>x clminter (I just did it but *.clsum_new file was not generated)<br>cp case.struct_new case.struct <br></pre>
<pre>and then<br>min -j 'run_lapw -p -I -fc 1.0 -i 100<br></pre>
<pre>and now 5 cycle is going on and no step size error occurred till now. </pre>
</div>
</div>
</blockquote>
<div><br>
Bhamu$ cat *.error gives the following<br>
Error in LAPW1<br>
Error in LAPW1<br>
Error in LAPW1<br>
Error in LAPW1<br>
Error in LAPW1<br>
Error in LAPW1<br>
Error in LAPW1<br>
Error in LAPW1<br>
'MINI' - Algorithm cannot find a feasible gradient step<br>
'MINI' - The atoms may be touching, please check RMTs<br>
'MINI' - Alternatively you may have inconsistent Energies <br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div class="gmail_extra">
<pre>Earlier it was occurred in 4th cycle.<br></pre>
<pre>If I run the command "min -j 'run_lapw -p -I -fc 1.0 -i 100'' it means it is for MSR1a scheme but in my case.inm <br>it shows MSR1 only, why so?<b><br></b></pre>
regards<br clear="all">
</div>
<div class="gmail_extra">
<div>
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr"><br>
<b><span style="color:rgb(0,0,255)"><span style="color:rgb(0,0,0)">------------------------------------------------</span><br>
Dr. K. C. Bhamu<br>
<span style="color:rgb(0,0,0)">(UGC-Dr. D. S. Kothari Postdoc Fellow)</span><br>
Department of Physics<br>
Goa University, Goa-403 206<br>
India<br>
Mob. No. +91-9782911977</span></b></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<div class="gmail_quote">On Sat, Apr 16, 2016 at 11:14 PM, Laurence Marks <span dir="ltr">
<<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">What you wrote is not right.
<div><br>
</div>
<div>1) Do setrmt ... as appropriate.</div>
<div>2) cp case.struct_setrmt case.struct_new</div>
<div>3) x clminter</div>
<div>4) cp case.clmsum_new case.clmsum</div>
<div>5) If you are doing spin polarized, then do x clminter -up ; cp case.clmup_new case.clmup</div>
<div>6) cp case.struct_new case.struct</div>
<div><br>
</div>
<div>-------------------------------------------------------</div>
<div><br>
</div>
<div>If you have minimized with mini (min) there should be no need to run more unless you want to improve the RKMAX or change the RMTs.</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Sat, Apr 16, 2016 at 12:21 PM, Dr. K. C. Bhamu <span dir="ltr">
<<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div dir="ltr">
<div>
<div>
<div>
<div>
<div>
<div>Dear Prof Peter, Laurence and Wien2k experts<br>
<br>
</div>
I was doing structural optimization with <br>
min -j 'run_lapw -I -fc 1.0 -i 100'<br>
<br>
</div>
command for a 43 inequivalent atoms and a total of 128 (with each having multiplicity of two).<br>
</div>
I got step size warning due to overlapping sphere's in continuous four cycle and then it stopped which is certainly a rmt problem.<br>
<br>
</div>
I followed mailing list to overcome the problem.<br>
<br>
</div>
I got a solution:<br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10954.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10954.html</a><br>
<br>
</div>
<div>I have certain queries on this <br>
</div>
<div>
<pre>save -f -d Hold 1. why we save these previous calculation? Is it to restore the calculation if needed? <br> or further calculation automatically assumes that it hase to read?<br><br><br>setrmt case -a O:1.55,Fe:1.8,Bi:2.3 2. I did here only: <b>setrmt case -r 5.</b> Is it correct by doing this?
x clminter 3. On my laptop its working but there is no case.in1_orig file however I have *.clmsum_new.
4. When I tried to run this command on a cluster then its not working (nothing happening) <br> even it erases few of commands the I ran previously. <b><br> How to solve this problem? Even none of "x ***" command is executable on cluster. <br><br></b>cp case.in1_orig case.in1 5. I don't have case.in1_orig file on my laptop however "x clminter" executed without any error.<br><br></pre>
<pre>Another query:<br><br></pre>
<pre>Suppose the "min -j 'run_lapw -I -fc 1.0 -i 100'" command is executed successfully then should I run "run_lapw command <br>with energy and charge convergence criteria? I am in doubt here. I will say yes as in new struct file I will get relaxed/optimized <br></pre>
<pre>positions and by using then I should start new scf.<br></pre>
<pre>Any kind of reply will be highly appreciated.<br><br></pre>
<pre>sincerely<br></pre>
<br clear="all">
</div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr"><br>
<b><span style="color:rgb(0,0,255)"><span style="color:rgb(0,0,0)">------------------------------------------------</span><br>
Dr. K. C. Bhamu<br>
<span style="color:rgb(0,0,0)">(UGC-Dr. D. S. Kothari Postdoc Fellow)</span><br>
Department of Physics<br>
Goa University, Goa-403 206<br>
India<br>
Mob. No. +91-9782911977</span></b></div>
<span><font color="#888888"></font></span></div>
<span><font color="#888888"></font></span></div>
<span><font color="#888888"></font></span></div>
<span><font color="#888888"></font></span></div>
<span><font color="#888888"></font></span></div>
<span><font color="#888888"></font></span></div>
<span><font color="#888888"></font></span></div>
<span><font color="#888888"></font></span></div>
<span><font color="#888888"></font></span></div>
<span><font color="#888888"></font></span></div>
<span><font color="#888888"></font></span></div>
<span><font color="#888888"></font></span></div>
<span><font color="#888888"></font></span></div>
<span><font color="#888888"></font></span></div>
<span><font color="#888888"></font></span></div>
<span><font color="#888888"></font></span></div>
<span><font color="#888888"></font></span></div>
<span><font color="#888888"></font></span></blockquote>
</div>
<span><font color="#888888"><br>
<br clear="all">
<div><br>
</div>
-- <br>
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br>
</div>
<div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D:
</span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a>
<div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div>
<div>Co-Editor, Acta Cryst A</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</font></span></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" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
</blockquote>
</div>
<br>
</div>
</div>
</blockquote>
</div>
<br>
</div>
</div>
</div>
</div>
</div>
</blockquote></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" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br></blockquote></div><br></div></div></div>
</blockquote></div><br></div></div></div></div></div></div>