<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px"><div dir="ltr" id="yui_3_16_0_ym19_1_1476718761684_34421">this problem is related to <span style="font-family: "Helvetica Neue", "Segoe UI", Helvetica, Arial, "Lucida Grande", sans-serif; font-size: 13px;" id="yui_3_16_0_ym19_1_1476718761684_30507">'vdW-DF'</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1476718761684_30508"><span style="font-family: "Helvetica Neue", "Segoe UI", Helvetica, Arial, "Lucida Grande", sans-serif; font-size: 13px;"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1476718761684_30572"><font face="Helvetica Neue, Segoe UI, Helvetica, Arial, Lucida Grande, sans-serif" id="yui_3_16_0_ym19_1_1476718761684_30573"><span style="font-size: 13px;" id="yui_3_16_0_ym19_1_1476718761684_30574">your kernel table should be generated with a larger number of </span></font><span style="font-size: 13px; font-family: "Helvetica Neue", "Segoe UI", Helvetica, Arial, "Lucida Grande", sans-serif;">radial points.</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1476718761684_30572"><span style="font-size: 13px; font-family: "Helvetica Neue", "Segoe UI", Helvetica, Arial, "Lucida Grande", sans-serif;"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1476718761684_30572"><span style="font-size: 13px; font-family: "Helvetica Neue", "Segoe UI", Helvetica, Arial, "Lucida Grande", sans-serif;">================</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1476718761684_30572"><span style="font-size: 13px; font-family: "Helvetica Neue", "Segoe UI", Helvetica, Arial, "Lucida Grande", sans-serif;"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1476718761684_30572"><span style="font-size: 13px; font-family: "Helvetica Neue", "Segoe UI", Helvetica, Arial, "Lucida Grande", sans-serif;">Amer Hamzaoui</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1476718761684_30572"><span style="font-size: 13px; font-family: "Helvetica Neue", "Segoe UI", Helvetica, Arial, "Lucida Grande", sans-serif;"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1476718761684_30572"><span style="font-size: 13px; font-family: "Helvetica Neue", "Segoe UI", Helvetica, Arial, "Lucida Grande", sans-serif;" id="yui_3_16_0_ym19_1_1476718761684_34418">Department of physics - UFAS - Algeria</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1476718761684_30572"><span style="font-size: 13px; font-family: "Helvetica Neue", "Segoe UI", Helvetica, Arial, "Lucida Grande", sans-serif;"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1476718761684_30572"><span style="font-size: 13px; font-family: "Helvetica Neue", "Segoe UI", Helvetica, Arial, "Lucida Grande", sans-serif;" id="yui_3_16_0_ym19_1_1476718761684_34422">================</span></div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 14px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> Le Lundi 17 octobre 2016 7h21, Aa Bb <dihi6213@gmail.com> a écrit :<br></font></div> <br><br> <div class="y_msg_container">dear all<br>I am trying to do vc-relax calculations but i got this error.<br><br> task # 2<br> from interpolate kernel : error # 1<br> k value requested is out of range<br><br><br>input file is listed below<br><br> &CONTROL<br> calculation = 'vc-relax' ,<br> restart_mode = 'from_scratch' ,<br> etot_conv_thr = 1.0E-6 ,<br> forc_conv_thr = 1.0D-6 ,<br> outdir= '/home/mahdi/Desktop/esp/vdw/out',<br> pseudo_dir = '/home/mahdi/Desktop/esp/vdw/ps',<br> tprnfor = .true.<br> tstress = .true.<br>/<br> &SYSTEM<br> ibrav = 4,<br> celldm(1) = 9.459 ,<br> celldm(3) = 3.99 ,<br> nbnd = 40,<br> nat = 14,<br> ntyp = 2,<br> ecutwfc = 70,<br> ecutrho = 700 ,<br><br> input_dft = 'vdW-DF'<br><br>/<br> &ELECTRONS<br> conv_thr = 1.D-6 ,<br>/<br>&IONS<br> ion_dynamics= 'bfgs',<br><br>/<br>/<br> &CELL<br> cell_dynamics = 'bfgs' ,<br> cell_factor = 5,<br> /<br>ATOMIC_SPECIES<br><br><br>C 12.0107 C.pbe-hgh.UPF,<br>N 14.00674 N.pbe-hgh.UPF,<br>ATOMIC_POSITIONS (angstrom)<br><br>C 2.5028 0.0 7.5<br>N 1.2514 0.7225 7.5<br>N 3.7542 0.7225 7.5<br>C 1.2514 2.1675 7.5<br>N 0.0 2.89 7.5<br>N 2.5028 2.89 7.5<br>C 3.7542 2.1675 7.5<br>C 2.5028 1.4449 4.24<br>N 1.2514 2.1674 4.24<br>N 3.7542 2.1674 4.24<br>C 1.2514 3.6123 4.24<br>N 0.0 4.3349 4.24<br>N 2.5028 4.3349 4.24<br>C 3.7542 3.6123 4.24<br>K_POINTS {automatic}<br>5 5 2 0 0 0<br><br><br>It would be really helpful to me if I could get some help in this issue<br><br><br><br>Thanks and Regards,<br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br><br></div> </div> </div> </div></div></body></html>