[DFTB-Plus-User] total dos, projected dos and band spectra

[Bálint Aradi]

On 11/19/2012 01:35 PM, Bhatt, Mahesh wrote:
> hi all,
> I have successfully installed dptools and now tried to calculate dos and
> bands of TiO2 as given in tutorial, but when I followed the instructions
> given in tutorial, I again got the following message:
> msslax at inchcape:/storage/csc/msslax/dftbplus/mio-1-1/TiO2> ls
> band.out    charges.bin   dftb_in.hsd   dos_o.1.out  dos_ti.1.out 
> dos_ti.3.out  dp_dos          h2.pbs.o394623
> bandout.py  detailed.out  dftb_pin.hsd  dos_o.2.out  dos_ti.2.out 
> dp_bands      h2.pbs.e394623
> msslax at inchcape:/storage/csc/msslax/dftbplus/mio-1-1/TiO2> vi etailed.out
> msslax at inchcape:/storage/csc/msslax/dftbplus/mio-1-1/TiO2> vi detailed.out
> msslax at inchcape:/storage/csc/msslax/dftbplus/mio-1-1/TiO2> dp_dos
> band.out dos_total.dat
> Traceback (most recent call last):
>   File "./dp_dos", line 9, in <module>
>     from dptools.bandout import BandOut
> ImportError: No module named dptools.bandout
> msslax at inchcape:/storage/csc/msslax/dftbplus/mio-1-1/TiO2> dp_dos
> dos_ti.1.out dos_ti.1.dat
> Traceback (most recent call last):
>   File "./dp_dos", line 9, in <module>
>     from dptools.bandout import BandOut
> ImportError: No module named dptools.bandout
> 
> Did dptools not correctly installed or is this another problem?
> Could anyone suggest me a way?

 You must extend your PYTHONPATH environment variable to contain the
path to the package. (See previous emails on the list.)

  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/


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