> Dear siesta users,
> Can anyone help me generating pseudopotential of U as I tried to make its
> input file but still some error is coming can just pick out the error init
> I am attaching the file or it would be very supporting if anyone is
> having its .psf file
>
> thanx in advance to all the users
Hi,
1. PLEASE try to label your threads meaningfully, to help other users
browse the mailing lists:
Regarding WHICH pseudopotential? What, in fact, is your problem?
2. It is a good idea ALWAYS to include 4 lines for s,p,d,f
in the pseudo input, even if some of them contain zero populations.
3. Your input configuration is 6d4 7s2 and no space for 5f electrons -
this guess is imaginable, but are you sure this is what you really want?
4. You declared 16 core states; check in the output of pseudo
calculation how they have been really selected by the code, and whether
this is OK. 15 states, 1s through 6p, are (probably) obvious,
but which is the 16th one? 6d? 5f? None of them is core...
Best regards
Andrei Postnikov
