On Fri, 2014-03-14 at 13:59 +0800, Zarah Baiyee wrote: > I am attempting to process the Density of States for a spin polarised > BaFeO3 system. I have successfully calculated the DOS for the > nonMagnetic structure, however, after a few minutes I get the below > error when I reach the dos.x <input> output stage and nothing is > written to the output file.
this is actually a bug, triggered by the presence of PAW and non-PAW pseudopotentials, and by the (unnecessary) usage of uninitialized variables. The following should do the job: in file PW/src/paw_init.f90, add the following line after (for v.5.0.2) line 282 IF(.not.upf(nt)%tpawp) CYCLE types Thank you for your report and to Lorenzo Paulatto for the bug fix Paolo > Please find attached my DOS input file, and the nscf output from the > nscf calc. > > > Any advice would be much appreciated. > > > Thank you for your support > > > Regards > > > Zarah Baiyee > PhD Student, > The Hong Kong University of Science and Technology > Clear Water Bay > Kowloon, Hong Kong > > > Program received signal SIGSEGV: Segmentation fault - invalid memory > reference. > > > Backtrace for this error: > > #0 0x10a7f570d > > #1 0x10a7f5c1b > > #2 0x7fff896285a9 > > #3 0x7fff88191e51 > > #4 0x7fff8816edb5 > > #5 0x10966128b > > #6 0x1094f412e > > #7 0x1094f4818 > > #8 0x1095378c6 > > #9 0x109537cb5 > > #10 0x1094257b1 > > #11 0x1097f056e > > Segmentation fault: 11 > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
