Ivan, this error shows that the lstart program could not reach to a converged result. This happens due to inconsistent (and not incorrect) atomic configurations. This means that even sometimes a modified but correct configuration leads to such an error. Since lstart works well for the TiO2, it also must work for every supercells of TiO2 at least with no any other doped impurities. Atomic configurations are in the case.inst file, as the input file for lstart. Thus to make sure, if it is correctly created, and not modified, it has to work. <br> I suspect that you maybe have not changed the name of your generated supercell to the name of your current directory. You would also check the number of <span style="font-size: 12pt; font-family: "Times New Roman";">nonequivalent</span> atoms in your structure and inst files: they must be equal. <br>Ciao,<br> S. Jalali.<br><b><i>Ivan Marri <marri@unimo.it></i></b> wrote:<blockquote class="replbq"
style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> Dear Dr. Jalali <br>The .inst file has been genereted with instgen after x supercell, i have controlled it , and it seem correct. <br>What i do not understand is the message: <div>ERROR !!! nstop,iter,tets,test 53 1 0.999999993922529029E-08 <br>0.999999993922529029E-08 nstop,iter,tets,test 53 1 <br>0.999999993922529029E-08 0.999999993922529029E-08 </div><div>and why it occurs. </div><div>Thank <br>Ivan <br> <br> </div><div>Saeid Jalali wrote: </div><blockquote type="CITE">Dear Dr. Marri Ivan, <br>I guess you have either changed the atomic configuration in Prova4.inst file manually or used your old Prova4.inst file of TiO2 for your new supercell. <br>If this were so, to fix this problem you would either run "instgen" command and let be your old Prova4.inst overwritten by the new inst file of the supercell, or simply rerun init_lapw (WITHOUT the
flag of -s lstart) as in the new version of the code init_lapw runs also instgen (if it runs from scratch). <div>I hope this can fix your problem, <br>Ciao, <br>S. Jalali. </div><div><b><i>Ivan Marri <marri@unimo.it></i></b> wrote: </div><blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> I'm running a supercell of TiO2. <br>When LSTART run, an error occurs, e.g.: <div>ERROR !!! nstop,iter,tets,test 53 1 0.999999993922529029E-08 <br>0.999999993922529029E-08 nstop,iter,tets,test 53 1 <br>0.999999993922529029E-08 0.999999993922529029E-08 <br>You have to change your atomic configuration in Prova4.inst <br> </div><div>what does it mean? </div><div>Thank <br>Ivan <br> </div><div>Dr. Marri Ivan <br>Universita` degli Studi di Modena e Reggio Emilia <br>Dip. di Fisica, Via Campi 213/A 41100 Modena (Italy). <br>Phone number: ++39 059 205 5312 <br>Fax number: ++39 059 205 5235
<br>e-mail address: marri@unimo.it <br>web page: www.s3.infm.it <br> </div><div>_______________________________________________ <br>Wien mailing list <br>Wien@zeus.theochem.tuwien.ac.at <br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a></div></blockquote> <br> <div>Sincerely yours, <br>S. Jalali. <br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ <br>Saeid Jalali Asadabadi, <br>Department of Physics, Faculty of Science, <br>University of Isfahan (UI), Hezar Gerib Avenue, <br>81744 Isfahan, Iran. <br>Phones: <br>Dep. of Phys. :+98-0311-793 2435 <br>Office :+98-0311-793 2430 <br>Fax No. :+98-0311-793 2409 <br>E-mail :s_jalali_a@yahoo.com <br>www :<a href="http://www.ui.ac.ir">http://www.ui.ac.ir</a> <br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ </div><div> </div><hr size="1">Do you Yahoo!? <br>Next-gen email? Have it all with the <a
href="http://us.rd.yahoo.com/evt=42241/*http://advision.webevents.yahoo.com/handraisers">all-new Yahoo! Mail Beta.</a> <pre variable=""><hr size="4" width="90%">_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a></pre> </blockquote> <pre>-- <br><br><br>Dr. Marri Ivan<br>Universita` degli Studi di Modena e Reggio Emilia<br>Dip. di Fisica, Via Campi 213/A 41100 Modena (Italy).<br>Phone number: ++39 059 205 5312<br>Fax number: ++39 059 205 5235<br>e-mail address: marri@unimo.it<br>web page: www.s3.infm.it</pre> _______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></blockquote><br><BR><BR>Sincerely
yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> 
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