[Wien] Segmentation fault in lapw0 -eece

西村 真一 nishimura at chemsys.t.u-tokyo.ac.jp
Thu Sep 5 06:29:02 CEST 2013


Dear Wien2k users,

I met problem in -eece calcualtion.
The operation I did was as follow;
1. init
2. runsp 
3. save -d xxx
4. edit case.ineece (copied from SRC_templates)
5. runsp -eece

After the 2nd lapw2, "x lapw0 -eece" failed.
The output is:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
lapw0              00000000004804A0  MAIN__                    695  lapw0.F
lapw0              000000000040388C  Unknown               Unknown  Unknown
libc.so.6          00002B38BDBC3C8D  Unknown               Unknown  Unknown
lapw0              0000000000403789  Unknown               Unknown  Unknown
0.036u 0.004s 0:00.04 75.0%	0+0k 0+40io 0pf+0w

The line #695 of lapw0.F for ver.12.1 (#704 for ver.13.1) is
	clmsp(j,lm1,jatom,1)=clmsp(j,lm1,jatom,1)*sqfp.

This problem does not occur in WIEN2k ver.11.1a, while ver.12.1 and ver.13.1 gave the same error.
The compiler and the linked libraries are same. (Intel Composer XE 2013.5.192)

Thanks in advance,

Shinichi Nishimura



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