<div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">1. Save your last 20 performed SCF cycles to keep case.clmsum, case.scf, case.dmat, case.vorb and case.struct under your desired filename, using save command that also removes case.broyd* files: save_lapw filename<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">2. Rerun after your last saved calculations using run command: run_lapw -i 90 -cc 0.00001<BR style="mso-special-character: line-break"><BR style="mso-special-character: line-break"><o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">Here -i 90 indicates to be increased the ubmer of max. iterations from the default value of 20 to 90.<o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">The -s switch is not needed here as by default run_lapw always starts from the first
point, i.e. lapw0. Actually the -s switch is useful for the case that one intends to start the program from another point than lapw0. The -NI switch does not also matter after the save_lapw command, becuse as it was stated in step 1 the save command removes case.broyd* files. Thus -NI cannot keep the removed files!</SPAN></div> <div><BR><B><I>Manish Singh <mksingh@gmail.com></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Dear Wien users,<BR><BR>I know there was a thread on this one long time ago (please see below). I<BR>seek a clarification regarding restarting a job. I have a supercell case<BR>(complex calculation) which stopped after 20 out of 20 iterations. There<BR>were no errors but since the convergence had not been achieved (as specified<BR>in the dayfile, please see below), I would have to restart the job.<BR>The last iteration was completed.<BR>Now, how do I
restart the calculation from the point it stopped:<BR><BR>Should I use <BR><BR>run_lapw -s lapw0<BR><BR>because the next iteration would start from lapw0?<BR><BR>Should I use the -NI flag too (so as to continue from the same charge<BR>history)? Or would the -s option take care of it on its own?<BR><BR>Also, would the -s option take care of the fact that the calculaton is<BR>complex (lapw1 & lapw2)?<BR><BR>Regards,<BR>Manish<BR><BR><BR>cycle 20 (Fri Jul 14 05:00:58 CDT 2006) (1/1 to go)<BR><BR>> lapw0 (05:00:58) 0.2u 0.1s 0:15 2% 355+937k 0+0io 8pf+0w<BR>> lapw1 -c (05:01:13) 0.2u 0.1s 0:15 2% 360+928k 0+0io 7pf+0w<BR>> lapw2 -c (05:01:29) 0.2u 0.1s 0:15 2% 364+882k 0+0io 0pf+0w<BR>> lcore (05:01:44) 0.2u 0.0s 0:15 2% 361+917k 0+0io 0pf+0w<BR>> mixer (05:02:08) 0.2u 0.1s 0:10 3% 352+878k 0+0io 0pf+0w<BR>:ENERGY convergence: 0 0 0<BR>:CHARGE convergence: 0 0.00001 .0001390<BR>restart<BR>ec cc and fc_conv 1 0 1<BR><BR>> stop<BR><BR><BR>-----Original
Message-----<BR>From: Peter Blaha [mailto:wien@zeus.theochem.tuwien.ac.at] <BR>Sent: Wednesday, August 13, 2003 12:27 PM<BR>Subject: [Wien] Restarting the calculation<BR><BR>> I have a large case with spin-orbit coupling. It will take several days to<BR>run a single lapw1 step in SCF calculation. After one lapw1 step finishes, I<BR>met a limited memory problem (i.e. the assigned memory is less than the one<BR>during the case running ) when lapwso is running. So the program stoped due<BR>to the memory problem. My question is how can I restart the SCF right where<BR>it stoped after I increase the memory? Is this possible?<BR>><BR>run_lapw -so -s lapwso<BR><BR>You can start at any "label" in run_lapw.<BR>Have a look into this script. A "label" is<BR><BR>word:<BR><BR><BR>P.Blaha<BR>--------------------------------------------------------------------------<BR>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<BR>Phone: +43-1-58801-15671 FAX:
+43-1-58801-15698<BR>Email: blaha@theochem.tuwien.ac.at WWW:<BR>http://info.tuwien.ac.at/theochem/<BR>--------------------------------------------------------------------------<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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