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<div>Dear Dr. Tran</div><div>I will try that in a new directory. Thank you</div><div><br></div><div><br></div><div><br></div>
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On Sunday, 24 March 2019, 4:37:47 am GMT-6, <tran@theochem.tuwien.ac.at> wrote:
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<div><div dir="ltr">I don't know what is the problem. Restart again<br clear="none">in a new directory. Note that "x lapw2 ..." is necessary<br clear="none">only for band character plotting.<br clear="none"><br clear="none"><br clear="none">On Sunday 2019-03-24 05:55, jayangani ranasinghe wrote:<br clear="none"><br clear="none">>Date: Sun, 24 Mar 2019 05:55:54<br clear="none">>From: jayangani ranasinghe <<a shape="rect" href="mailto:jayanganir@yahoo.com" rel="nofollow" target="_blank">jayanganir@yahoo.com</a>><br clear="none">>Reply-To: A Mailing list for WIEN2k users <<a shape="rect" href="mailto:wien@zeus.theochem.tuwien.ac.at" rel="nofollow" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">>To: A Mailing list for WIEN2k users <<a shape="rect" href="mailto:wien@zeus.theochem.tuwien.ac.at" rel="nofollow" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">>Subject: Re: [Wien] error in parallel lapw2<div class="ydpdf534536yqt9439140640" id="ydpdf534536yqtfd26309"><br clear="none">><br clear="none">>Dear Dr. Tran<br clear="none">><br clear="none">>Thank you very much for your comment. I tried that. But I am still getting the same error. I noticed from the interface that x lapwso needs -UP switch too.<br clear="none">>However I tried as you said without UP switch also. Both the cases failed with the same error. Below is what I have done.<br clear="none">><br clear="none">>Sat Mar 23 19:13:58 EDT 2019> (x) lapw1 -band -up -p<br clear="none">>Sat Mar 23 19:20:50 EDT 2019> (x) lapw1 -band -dn -p<br clear="none">>Sat Mar 23 19:27:36 EDT 2019> (x) lapwso -up -orb -p<br clear="none">>Sat Mar 23 20:24:47 EDT 2019> (x) lapw2 -p -qtl -band -so -up<br clear="none">><br clear="none">><br clear="none">>Last step failed ,<br clear="none">><br clear="none">>Error in case.output2up (- header):<br clear="none">><br clear="none">> Running LAPW2 in single processor mode<br clear="none">> <br clear="none">> Modus: QTL <br clear="none">> no read error<br clear="none">> RECPR LIST: NOFI<br clear="none">><br clear="none">><br clear="none">><br clear="none">>uplapw2.def<br clear="none">><br clear="none">>10,'/scratch/U-SO.vectorsoup', 'unknown','unformatted',9000<br clear="none">><br clear="none">><br clear="none">><br clear="none">>Can you please notice any other possible reason for this ?<br clear="none">><br clear="none">>Thank you<br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">>On Saturday, 23 March 2019, 11:12:20 am GMT-6, <<a shape="rect" href="mailto:tran@theochem.tuwien.ac.at" rel="nofollow" target="_blank">tran@theochem.tuwien.ac.at</a>> wrote:<br clear="none">><br clear="none">><br clear="none">>Hi,<br clear="none">><br clear="none">>1st mistake: between lapw1 and lapw2 you need to execute lapwso:<br clear="none">>x lapwso -orb -p<br clear="none">><br clear="none">>2nd mistake: do not use "-orb" for lapw1 (during a SO calculation,<br clear="none">>the orb potential is included in lapwso and not in lapw1):<br clear="none">>x lapw1 -band -up -p<br clear="none">>x lapw1 -band -dn -p<br clear="none">><br clear="none">>FT<br clear="none">><br clear="none">>On Saturday 2019-03-23 17:58, jayangani ranasinghe wrote:<br clear="none">><br clear="none">>>Date: Sat, 23 Mar 2019 17:58:18<br clear="none">>>From: jayangani ranasinghe <<a shape="rect" href="mailto:jayanganir@yahoo.com" rel="nofollow" target="_blank">jayanganir@yahoo.com</a>><br clear="none">>>Reply-To: A Mailing list for WIEN2k users <<a shape="rect" href="mailto:wien@zeus.theochem.tuwien.ac.at" rel="nofollow" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">>>To: "<a shape="rect" href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel="nofollow" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>" <<a shape="rect" href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel="nofollow" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">>>Subject: [Wien] error in parallel lapw2<br clear="none">>><br clear="none">>>Dear developers and users.<br clear="none">>><br clear="none">>>I have completed a scf calculation with hubbard U and SOC included using wien2k 18.2. I want to do bandstructure calculation now. I am doing these calculation<br clear="none">>>as batch job submission to a remote computer. I have completed my scf in a parallel calculation.<br clear="none">>><br clear="none">>>In the bandstructure calculation I am getting error at lapw2 run. I saw at the beginning of case.output2up that it says " Running LAPW2 in single processor<br clear="none">>>mode" which is the reason to crash. But I have put "-p" switch in my command. Bellow is the steps I tried. First two commands completed without error. But I<br clear="none">>>cannot figure out why lapw2 do not go to parallel mode.<br clear="none">>><br clear="none">>><br clear="none">>>x lapw1 -band -orb -up -p<br clear="none">>>x lapw1 -band -orb -dn -p<br clear="none">>>x lapw2 -qtl -band -up -p -so<br clear="none">>><br clear="none">>><br clear="none">>>Can you please let me know how to solve this issue<br clear="none">>><br clear="none">>>Thank you<br clear="none">>>Inoka<br clear="none">>><br clear="none">>><br clear="none">>_______________________________________________<br clear="none">>Wien mailing list<br clear="none">><a shape="rect" href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel="nofollow" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">><a shape="rect" 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 clear="none">>SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="nofollow" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">><br clear="none">></div></div><div class="ydpdf534536yqt9439140640" id="ydpdf534536yqtfd51687">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel="nofollow" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" 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 clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="nofollow" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div></div>
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