Hello SIESTA users
I generate a PS using LDA or GGA with certain core radii for s,p,d,f for an
element. but wehn I read the .psf file, the core radii or different from those
mentioned in the input file.
For example here is the input for C
pg C TM2 Pseudopotencial GS ref
tm2 3.00
C ca
0
1 2
2 0 2.00
2 1 2.00
1.50 1.54 0.00 0.0 0.0
The core radii are 1.50 and 1.50 for s and p orbital,
but the C.psf file shows
C ca nrl nc
ATM 3.2.2 25-DEC-06 Troullier-Martins
2s 2.00 r= 1.49/2p 2.00 r= 1.52/
We can see the core radii are 1.49 and 1.52 for s and p orbital insteadof
1.50 and 1.54
I tried it for few other elements also and faced the same problem, so I dont
know why the C.psf file values are different frm input values.
Did any one face this problem?
Thank you.
G.Rahman
Gul Rahman
Gul Rahman
Computational Physics Lab
Department of Physics
University of Ulsan
Republic of Korea
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