[Pw_forum] Using projwfc.x and plotrho.x

Aloysius Soon Sze Lok a.soon at auckland.ac.nz
Sun Jul 11 07:45:06 CEST 2004

Dear all,
I have completed a pw.x calculation and used projwfc.x to do some 
post-processing work. I believe this calculates the pDOS and Lowdin charges. 
However, the output files for each orbital of each element does not specify 
which specific orbital it is. For example, the file will show that the pDOS 
is for oxygen 2 p orbitals, with 3 individual dos values (same heading), but 
NOT specifying which p(i) it is, ie, p(x), p(y) or p(z).
Perhaps it is written somewhere but I did not notice. So if anyone could help, 
I'll deeply appreciate.

Also, with regards to plotting the ildos, is there a way to reduce the 'dot' 
that represents the atomic position?

Many thanks.

Aloysius Soon SL
Postgraduate Student
Structural & Computational Chemistry
Chemistry Department
The University Of Auckland, New Zealand
Phone: +64 9 373 7599 ext 88291
Email: a.soon at auckland.ac.nz

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