[Pw_forum] Problem with tetrahedra method for calculations DOS (fwd)

[Andrea Ferretti]

Quick follow up:

the fact that QE-6.2 does not show the problem is related to the 
IO default, using the new xml schema. When forcing the old QEXML format, 
the problem is reproduced there too.

Andrea


---------- Forwarded message ----------
Date: Mon, 6 Nov 2017 17:32:22 +0100 (CET)
From: Andrea Ferretti <andrea.ferretti at unimore.it>
To: PWSCF Forum <pw_forum at pwscf.org>
Subject: Re: [Pw_forum] Problem with tetrahedra method for calculations DOS



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 <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
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> 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
> 
> 
>

-- 
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