<div>Dear Wien2k users/team:</div><div><pre style="word-wrap:break-word;" wrap="soft">I am running wien2k_21.1 on my linux system(CentOS 7.5.1804), compiling wien2k with these setting:<br>fortran:ifort<br>c:icc<br>parallel:mpiifort<br>fftw-3.3.10<br>elpa_2021.11.001<br><br>I have some question about SO calculation(run_lapw -so)<br>
First, I perfromed a SR calculation and everything seemed correct. Then running init_so_lapw as default: SO for all elements, EMAX: 5.0Ryd, RLO: NONE, and non-spinpolarized.<br>When run_lapw -so,a error occurred in lapwso:<br><br> LAPW0 END<br> LAPW1 END<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image              PC                Routine            Line        Source<br>lapwso             000000000046B50A  Unknown               Unknown  Unknown<br>libpthread-2.17.s  00002B2A7B4FE5E0  Unknown               Unknown  Unknown<br>libiomp5.so        00002B2A7BD50E4B  Unknown               Unknown  Unknown<br>libiomp5.so        00002B2A7BD50B99  Unknown               Unknown  Unknown<br>libiomp5.so        00002B2A7BD526A9  Unknown               Unknown  Unknown<br>libiomp5.so        00002B2A7BD53D38  Unknown               Unknown  Unknown<br>libiomp5.so        00002B2A7BD4A476  Unknown               Unknown  Unknown<br>lapwso             000000000049BF3D  Unknown               Unknown  Unknown<br>lapwso             000000000044A64C  kptout_                   192  kptout.F<br>lapwso             000000000042CEA8  MAIN__                    614  lapwso.F<br>lapwso             00000000004067A2  Unknown               Unknown  Unknown<br>libc-2.17.so       00002B2A847F6C05  __libc_start_main     Unknown  Unknown<br>lapwso             00000000004066A9  Unknown               Unknown  Unknown<br><br>I searched the wien2k-mailinglist but it did not solve this problem. <br>However, I found a bigger EMAX in case.in1 can help solve this problem well, and "RLO:ALL" sometime worked, too.<br><br>I wonder whether small EMAX will cause this error if compiling correctly, and what is the difference between EMAX in case.in1 and EMAX in case.inso.<br><br>Thank you very much.<br><br><br>


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