[Pw_forum] Problem with tetrahedra method for calculations DOS

[Mitsuaki Kawamura]

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

--
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Dr. Mitsuaki Kawamura
Software Advancement Team
Supercomputer Section
Materials Design and Characterization Laboratory
The Institute for Solid State Physics, Kashiwa, Japan
e-mail : mkawamura at issp.u-tokyo.ac.jp
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From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Paolo Giannozzi
Sent: Monday, November 6, 2017 10:53 PM
To: PWSCF Forum <pw_forum at pwscf.org>
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:nykondalu at 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