[Pw_forum] Fwd: Problem with tetrahedra method for calculations DOS

[Yedu Kondalu]

Dear

*Karim Elgammal,*


*  Thank you for your reply. I am not switching from fixed to tetrahedra
method, both the methods were used separately.  I want to use tetrahedra
method to calculate the DOS.  When use the occupations=tetrahedra,  I am
getting the above specified error. *

*Regards*
*N. Yedukondalu*

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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