Dear Dr. Yedukondalu I think it is related to the old XML I/O of the data for the tetrahedron method. Please use the new XML routine (./configure --enable-xml) or the new version of QE (6.2).
Best regards, Mitsuaki Kawamura -- ------------------------------------------------------ Dr. Mitsuaki Kawamura Software Advancement Team Supercomputer Section Materials Design and Characterization Laboratory The Institute for Solid State Physics, Kashiwa, Japan e-mail : [email protected] ------------------------------------------------------ From: [email protected] [mailto:[email protected]] On Behalf Of Paolo Giannozzi Sent: Monday, November 6, 2017 10:53 PM To: PWSCF Forum <[email protected]> Subject: Re: [Pw_forum] Problem with tetrahedra method for calculations DOS I cannot reproduce your problem Paolo On Thu, Nov 2, 2017 at 6:11 PM, Yedu Kondalu <mailto:[email protected]> wrote: Dear Users and Experts, I am using QE v.6.1. I ran DOS calculation for Silicon using Occupations='fixed' in 'scf' and 'nscf' calculations and it was finished successfully and dos output file is created. However, when I used occupations='tetrahedra' in nscf (both scf and nscf), the dos.x calculation was terminated with the following error (I have tried for couple of systems apart from Si). Now, my question is how to use occupations='tetrahedra' in scf and nscf calculations to compute the DOS for any system. Input files are attached. forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source dos.x 0000000000687DBD qexml_module_mp_q 3753 qexml.f90 dos.x 00000000005270DD pw_restart_mp_rea 2101 pw_restart.f90 dos.x 00000000005239EC pw_restart_mp_pw_ 1057 pw_restart.f90 dos.x 0000000000408A7B read_xml_file_ 98 read_file.f90 dos.x 000000000040432B MAIN__ 95 dos.f90 dos.x 000000000040422C Unknown Unknown Unknown libc.so.6 00002AF83A1E9EC5 Unknown Unknown Unknown dos.x 0000000000404129 Unknown Unknown Unknown Thank you, Regards N. Yedukondalu, IICT, Hyderabad _______________________________________________ Pw_forum mailing list mailto:[email protected] http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
