Hi,
Correct the line of the f orbitals: You have to use 5f not 6f.
Besides, have look at atom_table.txt within the Contrib
folder of the atom utility.
Regards,
Roberto
pg Bismuth
tm2 2.50
n=Bi c=rvr
0.0 0.0 0.0 0.0 0.0 0.0
134
nces in series
&d 123
&d 10.
&d 20.3440 0.
&d 30.7821 0.4381 0.
any ideas?
-Rob
From: Juan Beltran [beltr...@averell.umh.ac.be]
Sent: Friday, June 18, 2010 12:42 PM
To: siesta-l@uam
I believe there is an error concerning the number of non-valence
orbitals, which are 11 plus the 2 f orbitals (4f, 5f)=13. But check
including/omitting the 5f orbital. Therefore it should work with:
pg Bismuth
tm2 2.50
n=Bi c=rvr
0.0 0.0 0.0 0.0
Hey all,
Thanks for your help in my previous email about band gaps!
I'm back again with a weird issue:
I have generated a Bismuth pseudo potential with what I thought was only
valence states:
pg Bismuth
tm2 2.50
n=Bi c=rvr
0.0 0.0 0.0 0.0 0.
