[Pw_forum] A CRASH problem for ld1.x code

[Paolo Giannozzi]

On Apr 4, 2007, at 20:37 , lan haiping wrote:

>      US requires at least two energies per channel

> I really do not understand the physics revealed by this information,
>  would you please tell me more ? the  modified input file is  
> following:

>        pseudotype=3,

ultrasoft

>        lloc=0,

this is the local channel

> 7

seven atomic waves are pseudized...

> 5D  3  2  4.00  0.00  2.20  2.40  1.50
> 5D  3  2  0.00 -0.20  2.20  2.40  1.50
> 5D  3  2  4.00  0.00  2.20  2.40  2.50
> 5D  3  2  0.00  -0.20 2.20  2.40  2.50

4 d waves, 2 for j=l+s, 2 for j=l-s, with ultrasoft pseudization

> 6P  2  1  0.00 -0.00  3.30  3.60  0.50
> 6P  2  1  0.00 -0.00  3.40  3.60  1.50

2 p waves, 1 for j=l+s, 1 for j=l-s, with ultrasoft pseudization.

It is a good policy to supply at least two waves per l channel
for ultrasoft pseudization, so the code complains. You can
locate the check in the code and disable it if you want: the
pseudization will go on. I don't see any point in using ultrasoft
pseudization for p states in Pt, though. The example was using
norm-conserving pseudization for the p states.

> 6S  1  0  2.00  0.00  2.80  2.80  0.50

the s channel is the local channel (must be the last in the list)

P.
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Paolo Giannozzi, Democritos and University of Udine, Italy