<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:10pt"><div><span style="font-family: arial, helvetica, sans-serif; font-size: 13px;">Dear Wien2k users,</span></div><div><span style="font-family: arial, helvetica, sans-serif; font-size: small;"><br></span></div><div style="color: rgb(0, 0, 0); background-color: transparent; font-style: normal;"><span style="font-family: arial, helvetica, sans-serif; font-size: 13px;">I have Wien2k 12.1 installed on i7 8-core with OS Red Hat Linux 5.0.</span></div><div style="color: rgb(0, 0, 0); background-color: transparent; font-style: normal;"><span style="font-family: arial, helvetica, sans-serif; font-size: 13px;">(ifort 12.1 compiler l_fcompxe_2011.10.319. For using Wien in parallel, I employed openmpi_1.4.5 along with fftw_3.3.3 and scalapack 2.0.2)</span></div><div style="color: rgb(0, 0, 0); background-color: transparent; font-style: normal;"><span
style="font-family: arial, helvetica, sans-serif; font-size: small;">Potentials other than mBJ yield fine results without any problem. But with mBJ, I am getting the following error in the first cycle of scf:</span></div><div style="color: rgb(0, 0, 0); background-color: transparent; font-style: normal;"><span style="font-family: arial, helvetica, sans-serif; font-size: small;"><br></span></div><pre style="white-space: pre-wrap; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19px;"><span style="font-family: arial, helvetica, sans-serif; font-size: 13px;">LAPW0 END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image<span class="Apple-tab-span" style="white-space:pre"> </span>PC<span class="Apple-tab-span" style="white-space:pre"> </span>Routine<span class="Apple-tab-span" style="white-space:pre"> </span>Line <span class="Apple-tab-span" style="white-space:pre"> </span>Source
lapw0 <span class="Apple-tab-span" style="white-space:pre"> </span>0805558B <span class="Apple-tab-span" style="white-space:pre"> </span>c3fft_1_<span class="Apple-tab-span" style="white-space:pre"> </span>119 <span class="Apple-tab-span" style="white-space:pre"> </span>fftpack_helpers.f
lapw0<span class="Apple-tab-span" style="white-space:pre"> </span>08060D5D <span class="Apple-tab-span" style="white-space:pre"> </span>fftpack_mp_c3fft_ <span class="Apple-tab-span" style="white-space:pre"> </span>397 <span class="Apple-tab-span" style="white-space:pre"> </span>fft_modules.F
lapw0 <span class="Apple-tab-span" style="white-space:pre"> </span>080CE27C <span class="Apple-tab-span" style="white-space:pre"> </span>vresp_ <span class="Apple-tab-span" style="white-space:pre"> </span>106 <span class="Apple-tab-span" style="white-space:pre"> </span>vresp.F
lapw0 <span class="Apple-tab-span" style="white-space:pre"> </span>080E23FA <span class="Apple-tab-span" style="white-space:pre"> </span>xcpot3_ <span class="Apple-tab-span" style="white-space:pre"> </span>147 <span class="Apple-tab-span" style="white-space:pre"> </span>xcpot3.F
lapw0 <span class="Apple-tab-span" style="white-space:pre"> </span>080A136A <span class="Apple-tab-span" style="white-space:pre"> </span>MAIN__ <span class="Apple-tab-span" style="white-space:pre"> </span>1935 <span class="Apple-tab-span" style="white-space:pre"> </span>lapw0.F
lapw0 <span class="Apple-tab-span" style="white-space:pre"> </span>08053D94 <span class="Apple-tab-span" style="white-space:pre"> </span>Unknown <span class="Apple-tab-span" style="white-space:pre"> </span>Unknown <span class="Apple-tab-span" style="white-space:pre"> </span>Unknown</span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19px;"><span style="font-family: arial, helvetica, sans-serif; font-size: 13px;">libc.so.0 0094FDEC <span class="Apple-tab-span" style="white-space:pre"> </span></span><span style="font-family: arial, helvetica, sans-serif; font-size: 13px;">Unknown <span class="Apple-tab-span" style="white-space:pre"> </span>Unknown <span class="Apple-tab-span" style="white-space:pre"> </span>Unknown</span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19px;"><span style="font-family: arial,
helvetica, sans-serif; font-size: 13px;">lapw0 <span class="Apple-tab-span" style="white-space:pre"> </span>08053CB1 </span><span style="font-family: arial, helvetica, sans-serif; font-size: 13px;">Unknown <span class="Apple-tab-span" style="white-space:pre"> </span>Unknown <span class="Apple-tab-span" style="white-space:pre"> </span>Unknown</span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19px;"><span style="font-family: arial, helvetica, sans-serif; font-size: 13px;"><br></span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19px;"><span style="font-family: arial, helvetica, sans-serif; font-size: 13px;">stop error</span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19px;"><span style="font-family: arial, helvetica, sans-serif;
font-size: 13px;"><br></span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19px;"><span style="font-family: arial, helvetica, sans-serif; font-size: 13px;">As suggested in an earlier Wien2k mail, I edited SRC_lapw0/fft_modules.f and SRC_lapw0/vresp.f files but got the same error again. (I used this patch </span><a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html</a> )<br></pre><pre style="white-space: pre-wrap; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19px;"><span style="font-family: arial, helvetica, sans-serif; font-size: 13px;">Help needed for this problem!</span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19px;"><span style="font-family: arial, helvetica, sans-serif;
font-size: 13px;"><br></span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19px;"><span style="font-family: arial, helvetica, sans-serif; font-size: 13px;">regards,</span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19px;"><span style="font-family: arial, helvetica, sans-serif; font-size: 13px;">Ushma Ahuja</span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19px;"><span style="font-family: arial, helvetica, sans-serif; font-size: 13px;">Faculty of Engineering</span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19px;"><span style="font-family: arial, helvetica, sans-serif; font-size: 13px;">M .L. Sukhadia University, Udaipur</span></pre><pre style="white-space: pre-wrap; word-wrap:
break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19px;"><span style="font-family: arial, helvetica, sans-serif; font-size: 13px;">India </span></pre></div></body></html>