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

Axel Kohlmeyer axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Mon May 9 21:49:44 CEST 2005

On Mon, 9 May 2005, Xinjie Wang wrote:

dear xinjie,

XW> Dear Axel Kohlmeyer
XW> >XW> I used the configuration 3s2 3p6 3d6 4s2 and set pseudotype=2.
XW> >XW> The pseudo wavefunctions are:
XW> >XW> 3P  2  1  6.00  0.0  2.0   2.0
XW> >XW> 3S  1  0  2.00  0.0  2.0   2.0
XW> >XW> 3D  3  2  6.0   0.0  2.0    2.0
XW> >XW> 4S  4  0  2.00  0.0  2.0   2.0
XW> >
XW> >hmmm, isn't a rcut of 2.0 is a little large 
XW> >for that kind of atom?
XW> >
XW> I tried many other rcuts and the results are the same.

ok. so rcut is not the issue.

XW> >XW> I tried different cutoffs and local potentials, but always got error
XW> >XW> meassages
XW> >XW> Try bisec   -11.63726105189093       -1.7094082748748320E-004
XW> >XW> Try bisec   -11.63726105189093        -6.017343181902373
XW> >XW> 
XW> >XW> I am wondering if  LD1 can handle 3S and 4S at the same time.
XW> >
XW> >for the Troullier-Martins scheme of generating 
XW> >norm-conserving pseudopotentials 4S has to be empty.
XW> >
XW> >  
XW> >
XW> In /atomic_doc/pseduo-gen.tex ,  it is said that multiple projectors per 
XW> angular momentum in NC-PP are allowed.
XW> Do you mean that the second or third projector should not be generated 
XW> from occupied states (for example 4s2)?

sorry, my mistake. i have overlooked, that you have set
pseudotype to 2. i have no experience with that kind
of pseudopotential. perhaps somebody else can help.

you may want to try the cvs version of the espresso code 
instead. perhaps the problem that you are seeing has been 
fixed in the meantime. 


XW> Best,
XW> Xinjie
XW> _______________________________________________
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XW> http://www.democritos.it/mailman/listinfo/pw_forum


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.

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