[DFTB-Plus-User] Generating DOS error
Ben Hourahine
benjamin.hourahine at strath.ac.uk
Sun Dec 2 17:54:08 CET 2018
Did you also install the dp tools with the new code, you may be using an
old version? See tools/dptool/README for instructions.
On 02/12/18 14:04, Sarah Gamal wrote:
> It's installed well now.
> But when I try to generate DOS file I get the same error:
>
> Traceback (most recent call last):
> File "/usr/local/bin/dp_dos", line 183, in <module>
> main()
> File "/usr/local/bin/dp_dos", line 112, in main
> bandout = BandOut.fromfile(infile)
> File "/usr/local/lib/python2.7/dist-packages/dptools/bandout.py",
> line 79, in fromfile
> nkpt = len(eigvalarrays) / nspin
> ZeroDivisionError: integer division or modulo by zero
>
> On Sun, Dec 2, 2018 at 2:17 PM Ben Hourahine
> <benjamin.hourahine at strath.ac.uk
> <mailto:benjamin.hourahine at strath.ac.uk>> wrote:
>
> After editing the make.config file to set
>
> WITH_ARPACK := 0
>
> Did you then issue the command
>
>
> make distclean
>
>
> before recompiling?
>
>
> Regards
>
> Ben
>
> On 02/12/18 08:16, Sarah Gamal wrote:
>> I got the same this error again
>>
>> linrespgrad.o: In function
>> `__linrespgrad_MOD_buildanddiagexcmatrix.constprop.2':
>> linrespgrad.f90:(.text+0x18f6): undefined reference to `dsaupd_'
>> linrespgrad.f90:(.text+0x1ac3): undefined reference to `dseupd_'
>> collect2: error: ld returned 1 exit status
>> /home/sarah/Desktop/dftbplus/prog/dftb+/make.build:28: recipe for
>> target 'dftb+' failed
>> make[1]: *** [dftb+] Error 1
>> make[1]: Leaving directory
>> '/home/sarah/Desktop/dftbplus/_build/prog/dftb+'
>> makefile:57: recipe for target 'dftb+' failed
>> make: *** [dftb+] Error 2
>>
>>
>> On Sat, Dec 1, 2018 at 1:51 PM Ben Hourahine
>> <benjamin.hourahine at strath.ac.uk
>> <mailto:benjamin.hourahine at strath.ac.uk>> wrote:
>>
>> Hello Sarah,
>>
>> unless you need to calculate excited states, disable
>> WITH_ARPACK in make.config and then
>>
>> make distcleanclean
>>
>> before recompiling. Otherwise you will need to install either
>> ARPACK or ARPACK-ng (as per the INSTALL.rst instructions).
>>
>> Regards
>>
>> Ben
>>
>>
>> On 01/12/18 11:03, Sarah Gamal wrote:
>>> Dear Bálint,
>>> When I try to install the last release I get this error:
>>>
>>> /usr/bin/ld: cannot find -larpack
>>> collect2: error: ld returned 1 exit status
>>> /home/sarah/Desktop/dftbplus/prog/dftb+/make.build:28:
>>> recipe for target 'dftb+' failed
>>> make[1]: *** [dftb+] Error 1
>>> make[1]: Leaving directory
>>> '/home/sarah/Desktop/dftbplus/_build/prog/dftb+'
>>> makefile:57: recipe for target 'dftb+' failed
>>> make: *** [dftb+] Error 2
>>>
>>>
>>> On Fri, Nov 30, 2018 at 11:38 AM Bálint Aradi
>>> <aradi at uni-bremen.de <mailto:aradi at uni-bremen.de>> wrote:
>>>
>>> Dear Sarah,
>>>
>>> > I am trying to generate DOS file through the command
>>> > "dp_dos band.out dos.dat"
>>>
>>> Which version of DFTB+ do you use? And which kind of
>>> system do you
>>> calculate?
>>>
>>> We had a bug in dptools earlier, but this should have
>>> been fixed in the
>>> lastest DFTB+ release. So please try the most recent
>>> DFTB+ release
>>> (18.2). If bug is still there, could you please send me
>>> your self
>>> contained input, so that I can check it?
>>>
>>> Best regards,
>>>
>>> Bálint
>>>
>>>
>>> --
>>> Dr. Bálint Aradi
>>> Bremen Center for Computational Materials Science,
>>> University of Bremen
>>> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>>>
>>>
>>> _______________________________________________
>>> DFTB-Plus-User mailing list
>>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
>>> <mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
>>> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>>>
>>>
>>>
>>> _______________________________________________
>>> DFTB-Plus-User mailing list
>>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
>>> <mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
>>> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>>
>> --
>> Dr. B. Hourahine, SUPA, Department of Physics,
>> University of Strathclyde, John Anderson Building,
>> 107 Rottenrow, Glasgow G4 0NG, UK.
>> +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>> <mailto:benjamin.hourahine at strath.ac.uk>
>>
>> 2013/4 THE Awards Entrepreneurial University of the Year
>> 2012/13 THE Awards UK University of the Year
>>
>> The University of Strathclyde is a charitable body,
>> registered in Scotland, number SC015263
>>
>> _______________________________________________
>> DFTB-Plus-User mailing list
>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
>> <mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
>> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>>
>>
>>
>> _______________________________________________
>> DFTB-Plus-User mailing list
>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
>> <mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
>> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
> --
> Dr. B. Hourahine, SUPA, Department of Physics,
> University of Strathclyde, John Anderson Building,
> 107 Rottenrow, Glasgow G4 0NG, UK.
> +44 141 548 2325, benjamin.hourahine at strath.ac.uk
> <mailto:benjamin.hourahine at strath.ac.uk>
>
> 2013/4 THE Awards Entrepreneurial University of the Year
> 2012/13 THE Awards UK University of the Year
>
> The University of Strathclyde is a charitable body,
> registered in Scotland, number SC015263
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> <mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
>
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
--
Dr. B. Hourahine, SUPA, Department of Physics,
University of Strathclyde, John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 141 548 2325, benjamin.hourahine at strath.ac.uk
2013/4 THE Awards Entrepreneurial University of the Year
2012/13 THE Awards UK University of the Year
The University of Strathclyde is a charitable body,
registered in Scotland, number SC015263
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20181202/f8dc694a/attachment.html>
More information about the DFTB-Plus-User
mailing list