[DFTB-Plus-User] dptools.bandout module required

Deepti Verma verma083 at umn.edu
Mon Aug 29 21:11:19 CEST 2016


I want to use dptools package. Python2.6.6 is installed on my system. I have consulted README file and this question posts (https://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/2012/000983.html <https://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/2012/000983.html>). But even after following required steps I get the error:
ImportError: No module named dptools.bandout

Here is what I did. 

Step 1: I installed dptools using following commands

setenv PATH ${PATH}:/home/vermad/dptools/bin
setenv PYTHONPATH /home/vermad/dptools/lib/python2.6/site-packages
python setup.py install --prefix="/home/vermad/dptools"
exit         // to exit tcsch

Note that no error message was displayed when the above commands were executed. I hope dptools package is installed correctly now. 

Step 2: I copy dp_dos executable file from dptools/bin folder to a folder where I did calculations. Let's say I copy it in /home/vermad/Graphene/. This folder now contains

band.out  charges.bin  detailed.out  dftb_in.hsd  dftb_pin.hsd  geo_end.gen  geo_end.xyz  C-C.skf  dftb+(exe file)  dp_bands(exe file)

Step 3: Run dp_dos. In /home/vermad/Graphene/ folder I enter:
./dp_dos band.out dos_total.dat

And get this (error):

Traceback (most recent call last):
  File "./dp_dos", line 9, in <module>
    from dptools.bandout import BandOut
ImportError: No module named dptools.bandout

I think the dptools.bandout module is missing. 

Can anyone please send me dftbtools.bandout module?


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20160829/8764a32d/attachment.html>

More information about the DFTB-Plus-User mailing list