<div dir="ltr"><span style="font-family:arial,sans-serif;font-size:13px">Dear WIEN2k community,</span><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
I would like to ask your help with an issue related to the use of the mBJ potential in an IBM/AIX environment.</div><div style="font-family:arial,sans-serif;font-size:13px"> I have a calculation where the PBE cycle runs without problems, but the mBJ part stops with an error in lapw0. The error is </div>
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<div> cycle 1 <span style="white-space:pre-wrap"> </span>(Mon May 13 15:59:03 CEST 2013) <span style="white-space:pre-wrap"> </span>(200/99 to go)</div><div><br></div><div>> lapw0 -grr <span style="white-space:pre-wrap"> </span>(15:59:03) 3.048u 0.137s 0:03.20 99.0%<span style="white-space:pre-wrap"> </span>0+0k 0+0io 0pf+0w</div>
<div>> lapw0 <span style="white-space:pre-wrap"> </span>(15:59:07) Segmentation fault</div><div>8.459u 0.132s 0:08.60 99.7%<span style="white-space:pre-wrap"> </span>0+0k 0+0io 0pf+0w</div><div>error: command /gpfs/home_apps/apps/WIEN2K/12.1/lapw0 lapw0.def failed</div>
<div><br></div><div>> stop error</div><div>==========================================================</div><div><br></div><div> There is a discussion about it in the WIEN2k mailing list and the solution is the use of FFTW3 instead of FFTW2. It worked in my Intel - Debian - ifort system, but not in the IBM one.</div>
<div> Well, I would like to kindly ask you if anyone had a similar problem with mBJ in IBM-AIX-xlf. If positive, how did you solve it ?</div><div> In case anyone has used mBJ without problems, I would be glad if you could email me the correpondent compilation options.</div>
<div> Many thanks in advance,</div><div> Luis</div><div style>PS: I am working with the sequential version of WIEN2k 12.1</div></div></div>