<div dir="auto">To quote the user guide:<div dir="auto"><br></div><div dir="auto"><br>"Since the total energy changes for vdW-systems are very small, extremely high precision is necessary. Most likely, one has to increase RKmax and GMAX (case.in2, as well as the precision in lapw0 (case.in0: IFFT-parameters to -1 -1 -1 and IFFTfactor to 4 (or even 6))."</div><div dir="auto"><br></div><div dir="auto">Hence there is nothing "wrong" with what you are doing. However, I strongly doubt that vdW matters for SnS2.</div><div dir="auto"><br></div><div dir="auto">In terms of the error, no clue and I doubt that anyone else has. You must (really must) do more analysis yourself before posting:</div><div dir="auto">a) Look at the error files.</div><div dir="auto">b) Look at the output files of the relevant command -- carefully.</div><div dir="auto"><br></div><div dir="auto"><br></div><div dir="auto"><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Sat, Feb 8, 2020, 07:09 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear Wien2k users,<br></div><div><br></div><div> With the value -1 -1 -1 for IFFT parameter and 6 for enhancement factor the following error appears;</div><div><br></div><div>STOP NLVDW END<br>grep: No match.<br>grep: No match.<br>grep: No match.<br>grep: No match.<br><br>> stop error<br>ERROR status in SnS2_Vopt_accurate_IFFT_vol__-10.00<br></div><div><br></div><div>Looking forward to your reply in this regard.</div><div><br></div><div>with regards,</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 8 Feb 2020 at 17:10, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank" rel="noreferrer">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Wien2k users,<div><br></div><div> Is it necessary to reduce the IFFT parameter in case.in0 from 60 60 90 to -1 -1 -1 during nlvdw calculation???...I am a bit confused!</div><div><br></div><div>Looking forward to your reply eagerly.</div><div><br></div><div>with regards<br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div></div></div>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>
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