Hi Siesta users,
I have recently found that the way the pseudopotential is generated by "atm"
may limit the choice of NAO bases in Siesta. For instance, the pseudopotential
for Boron generated using the input file given at the bottom of this message
seems to be compatible with the SZ and DZ bases but not with the DZP basis...
In other words, when the polarization is added to the NAO basis, Siesta treats
this as an incorrect input and crashes with error #1. Doubling the orbitals has
no such effect.
My guess is that the underlying cause of the incompatibity is in the additional
unoccupied 3d0 orbital that I had to add during the pseudopotential may cause
the problem with Siesta NAO basis.
I would appreciate if someone could shed some light on the relationship between
the pseudopotential parameters and the polarized NAO bases, my input file for
atom is attached.
Thanks in advance.
Regards,
Andrey Semichaevsky, DEng.,
Research Associate,
Electrical and Computer Engineering,
UMass Lowell,
1 University Av.
Lowell MA, 01854, USA
ph. (978) 934-3525
-------------------------------------------------------------------------------
pg Boron
tm2 3.00 # PS flavor, logder R
n=B c=ca # Symbol, XC flavor,{ |r|s}
0.0 0.0 0.0 0.0 0.0 0.0
1 3 # norbs_core, norbs_valence
2 0 2.00 0.00 # 2s2
2 1 1.00 0.00 # 2p1
3 2 0.00 0.00 # 3d0
2.00 2.00 2.00 0.00 0.00 1.10
--------------------------------------------------------------------------------
________________________________________
PeoplePC Online
A better way to Internet
http://www.peoplepc.com
