[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
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