[Pw_forum] 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*

On Thu, Nov 2, 2017 at 10:41 PM, Yedu Kondalu <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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