[Pw_forum] A question about generating NC-pseudopotential for Fe

[Axel Kohlmeyer]

On Mon, 9 May 2005, Xinjie Wang wrote:

XW> Dear all,

dear xinjie wang,

XW> I had a hard time in generating Norm-conserving pseudopotential
XW> with semi-core 3s2 3p6 in valence.
XW> 
XW> I used the configuration 3s2 3p6 3d6 4s2 and set pseudotype=2.
XW> The pseudo wavefunctions are:
XW> 3P  2  1  6.00  0.0  2.0   2.0
XW> 3S  1  0  2.00  0.0  2.0   2.0
XW> 3D  3  2  6.0   0.0  2.0    2.0
XW> 4S  4  0  2.00  0.0  2.0   2.0

hmmm, isn't a rcut of 2.0 is a little large 
for that kind of atom?

XW> I tried different cutoffs and local potentials, but always got error
XW> meassages
XW> Try bisec   -11.63726105189093       -1.7094082748748320E-004
XW> Try bisec   -11.63726105189093        -6.017343181902373
XW> 
XW> I am wondering if  LD1 can handle 3S and 4S at the same time.

for the Troullier-Martins scheme of generating 
norm-conserving pseudopotentials 4S has to be empty.

regards,
	axel.

XW> 
XW> Many thanks in advance!
XW> 
XW> Xinjie Wang
XW> 
XW> 
XW> 
XW> 
XW> 
XW> 
XW> 
XW> 
XW> _______________________________________________
XW> Pw_forum mailing list
XW> Pw_forum at pwscf.org
XW> http://www.democritos.it/mailman/listinfo/pw_forum
XW> 
XW> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.