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<p>Dear Tran,<br>
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<p>I have tried setting Lmax=8, I still get the same error. I have check case.r2v_nlvdw is not empty and L goes up to 8. The reason why I want to expand Lmax to 10 is because I require the accurate electron density information for further analysis.<br>
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<p>Best regards,<br>
</p>
<p>Jiawei<br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>发件人:</b> Jiawei Zhang<br>
<b>发送时间:</b> 2017年9月13日 10:02<br>
<b>收件人:</b> Wien@zeus.theochem.tuwien.ac.at<br>
<b>主题:</b> Error related to nlvdw calculations</font>
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<div>Dear WIEN2k developers and users,</div>
<div>I am trying to do a calculation on some layered materials by including the nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system (Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations are successful without
the calculation of the potential; however, I always get errors when I switch on the potential calculations. In the beginning, when I set "calculation of the potential (T or F)" to "T" in case.innlvdw, I always get the error “Insufficient virtual memory”. According
to the suggestion from the previous post, in the line 41 in SRC_nlvdw/calc_vvdw.F, add : lmtmp =0 and recompile a selected package : nlvdw. The error “Insufficient virtual memory” is solved. But then I always get the following errors:</div>
<div>In case.dayfile, start <span style="white-space:pre"></span>(Wed Sep 13 00:35:04 CEST 2017) with nlvdw (200/99 to go)</div>
<div>> nlvdw > & /dev/null<span style="white-space:pre"> </span>(00:35:04) </div>
<div>> nlvdw <span style="white-space:pre"></span>(00:36:17) 82.380u 0.204s 1:22.67 99.8%<span style="white-space:pre">
</span>0+0k 22384+1424io 3pf+0w</div>
<div> cycle 1 <span style="white-space:pre"></span>(Wed Sep 13 00:37:40 CEST 2017)
<span style="white-space:pre"></span>(200/99 to go)</div>
<div>> lapw0 -nlvdw <span style="white-space:pre"></span>(00:37:40) 0.925u 0.063s 0:01.06 92.4%<span style="white-space:pre">
</span>0+0k 6432+56io 8pf+0w</div>
<div>error: command /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def failed</div>
<div>> stop error</div>
<div>Error details:</div>
<div>NLVDW END</div>
<div>forrtl: severe (64): input conversion error, unit 66, file /home /work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v_nlvdw</div>
<div>Image PC Routine Line Source</div>
<div>lapw0 000000000051E423 Unknown Unknown Unknown</div>
<div>lapw0 000000000054F798 Unknown Unknown Unknown</div>
<div>lapw0 000000000054C7EA Unknown Unknown Unknown</div>
<div>lapw0 00000000004444C5 MAIN__ 2102 lapw0.F</div>
<div>lapw0 00000000004054AE Unknown Unknown Unknown</div>
<div>libc.so.6 00000039B041ECDD Unknown Unknown Unknown</div>
<div>lapw0 00000000004053B9 Unknown Unknown Unknown</div>
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</div>
<div>For the calculations, I set kpoints=605, RKmax=10, and expand lmax to 10 in case.in2.</div>
<div>I have tried running in both single mode or parallel mode and I get the same error. Does anyone have any suggestion on how to fix the problem. Thanks in advance!</div>
<div>Best regards,</div>
<div>Jiawei<br>
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