<div dir="ltr"><div><div><div><div><div>Dear Prof. Marks and Prof. Tran,<br><br></div> I would like to thank you very much for your help.<br></div> I have implemented Prof. Tran's suggestion. Let's cross the fingers and see what happens.<br></div> Thank you again !<br></div> All the best,<br></div> Luis<br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-05-19 5:57 GMT-03:00 <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
Try eventually that:<br>
-save the calculation (save_lapw some_name) and rename GaPwurtHSE-DielSO-1.vectorhf_o<wbr>ld as some_name.vectorhf<br>
-create a new fresh directory where you copy the files some_name.*<br>
-restore the calculation (restore -f some_name)<br>
-restart the calculation<br>
<br>
But I'm afraid that it won't work if case.energyhf is not complete.<br>
<br>
FT<br>
<br>
On Thursday 2017-05-18 13:29, Luis Ogando wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Date: Thu, 18 May 2017 13:29:42<br>
From: Luis Ogando <<a href="mailto:lcodacal@gmail.com" target="_blank">lcodacal@gmail.com</a>><br>
Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
Subject: [Wien] Restarting HF with SO<div><div class="h5"><br>
<br>
Dear Wien2k community,<br>
<br>
I am trying to calculate the dielectric function for wurtzite GaP using -hf and -so as previously discussed ( <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14603.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>msg14603.html</a> ).<br>
There was a shut down of the machine during the hf execution in the first step of the calculation ( run_lapw -hf ... ). When the machine came back, I removed the case.vectorhf (case.vectorhf_old is still there) and case.energyhf. Then, I executed <br>
<br>
run_lapw -hf -NI -s hf -ec 0.0001 -cc 0.0001 -i 200<br>
<br>
trying to restart the calculation (non-parallel execution due to the HF x SO issue discussed in the previous messages above).<br>
The calculation restarted without a problem, but when the the case.vectorhf reached 187MB (less than a half of the expected size, see below) I got an error.<br>
<br>
-rw-r--r-- 1 luisoda luisoda 187M Mai 18 03:51 GaPwurtHSE-DielSO-1.vector<br>
-rw-r--r-- 1 luisoda luisoda 187M Mai 18 00:14 GaPwurtHSE-DielSO-1.vectorhf<br>
-rw-r--r-- 1 luisoda luisoda 565M Abr 23 21:33 GaPwurtHSE-DielSO-1.vectorhf_o<wbr>ld<br>
<br>
The only related error message I found it was:<br>
<br>
error in calc_h: info not equal to 0<br>
<br>
I am probably making a mistake when restarting the calculation and I would really appreciate any help with this issue.<br>
Many thanks in advance.<br>
All the best,<br>
Luis<br>
<br>
<br>
</div></div></blockquote>
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