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).<br> <br> I hope this can fix your problem,<br> Ciao,<br> S. Jalali.<br><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;"> I'm running a supercell of TiO2.<br>When LSTART run, an error occurs, e.g.:<br><br>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><br><br> what does it mean?<br><br>Thank<br>Ivan<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<br><br><br>_______________________________________________<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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