<div dir="ltr"><div dir="ltr">Dear Sir,<br><div><br></div><div> I am replying to each of queries as below;</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, 16 Feb 2020 at 20:35, Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@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"><div style="font-family:verdana,sans-serif;color:rgb(0,0,0)">It is probably impossible for anyone to help you with so little information, beyond guesses which may be wrong.</div><div style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><br></div><div style="font-family:verdana,sans-serif;color:rgb(0,0,0)">1) What information (errors) are in *.error, *.outputnlvdw, *.dayfile, :log ?</div></div></blockquote><div> </div><div> <b> in .error file;</b></div><div> Error in NLVDW<br></div><div><br></div><div>in <b>.outputnlvdw</b></div><div><b><br></b></div><div>kernel type = 1 (M. Dion et al., PRL 92, 246401 (2004))<br>parameter Z_ab of kernel = -1.88700000<br>gmax = 25.0<br>density cutoff rhoc = 0.300E+00<br>the NL-vdW potential is calculated with gmax_pot = 10.0<br><br>n_max, m_max, p_max = 101 101 101<br>ifft1, ifft2, ifft3 (for proc myid 0) = 203 203 203<br>ifft1*ifft2*ifft3 (for proc myid 0) = 8365427<br>Number of G-vectors (for proc myid 0) = 3099627<br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>% %<br>% You are using vdW-DF, which was implemented by the Thonhauser group. %<br>% Please cite the following two papers that made this development %<br>% possible and the two reviews that describe the various versions: %<br>% %<br>% T. Thonhauser et al., PRL 115, 136402 (2015). %<br>% T. Thonhauser et al., PRB 76, 125112 (2007). %<br>% K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %<br>% D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %<br>% %<br>% %<br>% If you are calculating the stress with vdW-DF, please also cite: %<br>% %<br>% R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %<br>% %<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>parameters of the kernel table:<br>Nq = 30, lambda = 0.111292E+01, q(1) = 0.100000E-04, q_cut = 0.100000E+02<br>Nr_points = 2000, r_max = 100.0<br>q_mesh =<br> 0.00001000 0.05312929 0.11224701 0.17804050<br> 0.25126365 0.33275542 0.42344952 0.52438515<br> 0.63671875 0.76173753 0.90087384 1.05572188<br> 1.22805595 1.41985071 1.63330352 1.87086022<br> 2.13524270 2.42948008 2.75694394 3.12138629<br> 3.52698255 3.97838044 4.48075151 5.03985262<br> 5.66208887 6.35459089 7.12529230 7.98302412<br> 8.93761444 10.00000000<br></div><div> </div><div><b> case.dayfile</b>:</div><div><br></div><div> start (Sun Feb 16 20:49:03 IST 2020) with nlvdw (40/99 to go)<br></div><div>> nlvdw (20:49:03) 111.6u 0.8s 2:47.73 67.0% 0+0k 95536+32io 24pf+0w<br>error: command /usr/local/Wien2k/nlvdw nlvdw.def failed<br><br>> stop error<br></div><div><br></div><div>in <b>.log file</b>.</div><div><br></div><div>Sun Feb 16 11:53:50 IST 2020>; (x_lapw) nn -f setrmt<br>Sun Feb 16 11:54:07 IST 2020>; (x) nn -up<br>Sun Feb 16 11:54:23 IST 2020>; (x) sgroup -up<br>Sun Feb 16 11:54:34 IST 2020>; (x) symmetry -up<br>Sun Feb 16 11:54:52 IST 2020>; (x) lstart -up<br>Sun Feb 16 11:55:32 IST 2020>; (x) kgen<br>Sun Feb 16 11:55:38 IST 2020>; (x) kgen -up<br>Sun Feb 16 11:55:47 IST 2020>; (x) dstart<br>Sun Feb 16 11:56:29 IST 2020>; (x) dstart -up<br>Sun Feb 16 11:56:58 IST 2020>; (x) dstart -dn<br>Sun Feb 16 12:00:37 IST 2020>; (x) optimize -up<br>Sun Feb 16 12:02:05 IST 2020>; (x) dstart -super -p<br>Sun Feb 16 12:02:24 IST 2020>; (x) dstart -super -up -p<br>Sun Feb 16 12:02:50 IST 2020>; (x) dstart -super -dn -p<br>Sun Feb 16 12:03:11 IST 2020>; (x) dstart -p -super<br>Sun Feb 16 12:03:31 IST 2020>; (x) clmaddsub<br>Sun Feb 16 12:03:33 IST 2020>; (x) dstart -up -p -super<br>Sun Feb 16 12:03:52 IST 2020>; (x) clmaddsub -up<br>Sun Feb 16 12:03:53 IST 2020>; (x) dstart -dn -p -super<br>Sun Feb 16 12:04:17 IST 2020>; (x) clmaddsub -dn<br>>; (runsp_lapw) options: -nlvdw -ec 0.0001<br>Sun Feb 16 12:04:19 IST 2020>; (x) nlvdw<br>Sun Feb 16 20:44:14 IST 2020>; (x) dstart -super -p<br>Sun Feb 16 20:45:03 IST 2020>; (x) dstart -super -up -p<br>Sun Feb 16 20:45:51 IST 2020>; (x) dstart -super -dn -p<br>Sun Feb 16 20:46:40 IST 2020>; (x) dstart -p -super<br>Sun Feb 16 20:47:19 IST 2020>; (x) clmaddsub<br>Sun Feb 16 20:47:22 IST 2020>; (x) dstart -up -p -super<br>Sun Feb 16 20:48:08 IST 2020>; (x) clmaddsub -up<br>Sun Feb 16 20:48:11 IST 2020>; (x) dstart -dn -p -super<br>Sun Feb 16 20:48:59 IST 2020>; (x) clmaddsub -dn<br>>; (runsp_lapw) options: -nlvdw -ec 0.0001<br>Sun Feb 16 20:49:03 IST 2020>; (x) nlvdw<br></div><div> </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"><div style="font-family:verdana,sans-serif;color:rgb(0,0,0)">2) What omp are you using? What mpi?</div></div></blockquote><div> </div><div> OPENMP 201511 and Open MPI: 3.1.2 are used<br></div><div> </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"><div style="font-family:verdana,sans-serif;color:rgb(0,0,0)">3) What is the FFT size you are using, how much memory do you have?</div></div></blockquote><div> </div><div> I am using 8 Gb Ram & I don't know how to check FFT size. </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"><div style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><br></div><div style="font-family:verdana,sans-serif;color:rgb(0,0,0)">A guess; the FFT size is too large for your memory.</div></div></blockquote><div><br></div><div> with regards, </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Feb 16, 2020 at 1:07 AM shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">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> I was trying to simulate structural optimization of an Li-Sn alloy using nlvdw functional
<b>rev-vdW-DF2. </b>I have successfully used this functional for other simple structures like SnS2.<b> </b>However, I have encountered an error in the first cycle as "Error in NLVDW" this time. I have attached the struct file herewith this mail. </div><div><br></div><div>Looking forward to hearing from you. However, if any other information is required, please let me know. Thanks in advance.</div><div><br></div><div>with regards,</div><div><br>-- <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>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><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>