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