<div id="contentDiv" style="font-size: 14px; height: auto; padding: 15px 15px 10px; overflow: visible; line-height: 170%; min-height: 100px;" class=""><div id="mailContentContainer" style="font-size: 14px; padding: 0pt; height: auto; font-family: 'lucida Grande',Verdana; margin-right: 170px;"><div id="contentDiv" style="font-size: 14px; height: auto; padding: 15px 15px 10px; overflow: visible; line-height: 170%; min-height: 100px;" class=""><div id="mailContentContainer" style="font-size: 14px; padding: 0pt; height: auto; font-family: 'lucida Grande',Verdana; margin-right: 170px;">Hi Wien2k users,<br><br>My calculation was crashed when I was
calculating the water absorption problem on the TiO2 surface. It is the
10th version of Wien2k. I ran the code in parallel mode via command
line. Then I got the report said lapw2 crashed with Fermi5 error.<br><br>
I have checked these files:<br><br>
The case.dayfile:<br> lapw2Q -p (15:00:25) running LAPW2 in parallel mode<br>
** LAPW2 crashed!<br>
0.346u 0.150s 0:00.48 102.0% 0+0k 0+0io 0pf+0w<br>
error: command /opt/Virgin_10.1/lapw2Qpara lapw2Q.def failed<br><br>> stop error<br>xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx<br>the lapw2.error:<br><br>Error in LAPW2<br> 'RTBIS' - Root must be bracketed for bisection.<br>** testerror: Error in Parallel LAPW2<br><br>
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx<br>
STDOUT file:<br>
Average Hessian Eigenvalue 140.0 mRyd/au^2, Frequency 308.34 cm-1<br>
Min & Max of Eigenvalues, mRyd/au^2 15.6 3981.1<br>
Min & Max frequencies, cm-1 78 7217<br>
Check .minpair, the estimate, and output in <br>
/home/tio21/recons4.outputpair<br>
2.262u 0.273s 0:01.93 131.0% 0+0k 0+0io 16pf+0w<br>
Segmentation fault<br>
50.443u 0.314s 0:50.78 99.9% 0+0k 0+0io 0pf+0w<br>
error: command /opt/Virgin_10.1/dstart dstart.def failed<br>
ec cc and fc_conv 0 0 1<br>
in cycle 2 ETEST: 0 CTEST: 0<br>
<br>
I could not solve this problem by myself. Does anyone know what happened?<br>
<br>
thanks,<br>
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