[Pw_forum] to Paolo Giannozzi

[Paolo Giannozzi]

On Thursday 05 May 2005 14:16, Shaorui Sun wrote:

> I have change the value of "zval" from 2 to 12,but the output
> information is still seems like that of last time [...]

You were using pseudotype=2 with only one state per angular 
momentum (you can) and E=0.15 Ry for 3d:

> 4S  1  0  2.00  0.00  2.30  2.30  1
> 4P  2  1  0.00  0.00  2.30  2.30  1
> 3D  3  2 10.00  0.15  2.30  2.30  1 

You should use instead  the bound state energy for 3d 
(specify 0.00 instead of 0.15). Note that the resulting PP 
will be horribly hard.

P.

-- 
Paolo Giannozzi             e-mail:  p.giannozzi at sns.it
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