<div><div dir="auto">At first blush, it seems like it could be a memory error. Try using more cores or a higher memory node and see if that fixes the problem.</div><div dir="auto"><br></div><div dir="auto">Best,</div><div dir="auto">Peyton Cline </div></div><div><div dir="auto">5th year PhD student</div><div dir="auto">Eaves Group </div><div dir="auto">CU-Boulder</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jul 22, 2020 at 1:04 PM sblanco <<a href="mailto:sblanco@dipc.org">sblanco@dipc.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)">Dear colleagues,<br>
I am performing a Wannierization of PrBa2Cu3O7 compound.<br>
Carrying out a downfolding to the planar oxygen and Cu and leaving out <br>
the oxygen on the chain gives no error messages.<br>
Nevertheless, trying to do the downfolding including the Pr atom, gives <br>
the following error message after the x w2w line:<br>
<br>
-bash-4.2$ x w2w -scratch <br>
/dipc/sblanco/PYBCO/PYBCO_LDA/PBCO_LDA_Wannier_2<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image              PC                Routine            Line        <br>
Source<br>
w2w                00000000004D0921  Unknown               Unknown  <br>
Unknown<br>
w2w                00000000004CEA5B  Unknown               Unknown  <br>
Unknown<br>
w2w                000000000047AC04  Unknown               Unknown  <br>
Unknown<br>
w2w                000000000047AA16  Unknown               Unknown  <br>
Unknown<br>
w2w                00000000004251B9  Unknown               Unknown  <br>
Unknown<br>
w2w                0000000000429DC6  Unknown               Unknown  <br>
Unknown<br>
libpthread-2.17.s  00007F2E34D185D0  Unknown               Unknown  <br>
Unknown<br>
w2w                000000000041C6E2  l2amn_m_mp_l2amn_         449  <br>
modules_rc.F<br>
w2w                0000000000419AC2  MAIN__                    245  <br>
main.f<br>
w2w                000000000040302E  Unknown               Unknown  <br>
Unknown<br>
<a href="http://libc-2.17.so" rel="noreferrer" target="_blank">libc-2.17.so</a>       00007F2E340B53D5  __libc_start_main     Unknown  <br>
Unknown<br>
w2w                0000000000402F29  Unknown               Unknown  <br>
Unknown<br>
3986.628u 80.007s 8:33.63 791.7%        0+0k 36868+322600io 146pf+0w<br>
error: command   <br>
/scratch/scicomp/CentOS/7.3.1611/Haswell/software/WIEN2k/17.1-intel-2017a/w2w <br>
w2w.def   failed<br>
-bash-4.2$<br>
<br>
Can anyone give me a hint about how to solve this problem?<br>
<br>
Best<br>
Dr. S. Blanco-Canosa<br>
<br>
-------------------------------------<br>
Donostia International Physics Center (DIPC)<br>
Paseo Manuel de Lardizábal, 20018<br>
San Sebastián, Spain<br>
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</blockquote></div></div>