[Pw_forum] How to fix "occupations (j) wrong"

[Stefano Baroni]

On May 21, 2008, at 7:12 PM, jiming an wrote:

> Hi, all,
>  I want to generate pseudo potential  of  Sb  atom.  Here  are  the   
> input  script and wrong message:
> --------------------------------------------------------------------------------------------------------

....
> 7
> 4D  3  2  5.0  0.00  2.60  2.60  1.50
> 4D  3  2  0.0  0.00  2.6    2.6   1.50
> 4D  3  2  5.0  0.00  2.60  2.60  2.50
> 4D  3  2  0.0  0.00  2.6   2.6   2.50
> 5S  1  0  2.0  0.00  2.60  2.60  0.50
> 5P  2  1  2.0  0.00  2.60  2.60  0.50
> 5P  2  1  1.0  0.00  2.60  2.60  1.50

I may understand very little of the input syntax of the (present  
version of the) ld1 program, which I wrote long ago, but it seems to  
me that yours is rather weird: how it comes that you have four  
different input lines for 4d electrons and two for 5p ones? Shouldn't  
one line per atomic orbital be enough?

Also, please do not forget to append your academic affiliation to  
posts to this mailing list

SB

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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