I was able to reproduce the problem using QE 6.1 with the attach set of input files. Bottom line, the variable "tetra" seems not to be properly allocated on read when qexml_read_occ is called (by read_occupations).
in the tarball I've included a patched version of PW/src/pw_restart.f90 where I have attempted a fix.
it seems to work (compare the results obtained with and w/o tetrahedra), though I haven't performed extensive testing.
The fix is quite "quick and dirty" style and a better interface with the ktetra module would be needed (no advanced tetra method possible, no use of tetra_init done). Here I need to refer to someone more expert than me with the tetrahedra impementation.
The problem is not there in v6.2 (so I don't know how relevant the fix above actually is)
take care Andrea
I cannot reproduce your problem
Paolo
On Thu, Nov 2, 2017 at 6:11 PM, Yedu Kondalu <nykond...@gmail.com> 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
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--
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
-- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it
QE_tetra.tgz
Description: application/gtar-compressed
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