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

Bhatt, Mahesh M.D.Bhatt at warwick.ac.uk
Mon Nov 19 13:35:40 CET 2012


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?
Mahesh Bhatt
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20121119/a4fef9df/attachment.html>


More information about the DFTB-Plus-User mailing list