[Pw_forum] pw2casino difficulty

[lshulenburger at ciw.edu]

>> so I
>> simply commented out the next five lines:
>>
>> !  DO na = 1, nat
>> !     nt = ityp(na)
>> !     at_num = atomic_number(TRIM(atm(nt)))
>
> na = atom number
> nt = atom type
> atm(nt) = atom name
> TRIM(atm(nt)) = atom name without trailing spaces
> atomic_number(TRIM(atm(nt))) = atomic number for atom of a given name
>
> For some reason, the atom name is "01" and function atomic_number
> complains
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222

Thanks,

This leads me to one mistake I have made and a question.  When I wrote the
error message

Atom 01 not found

I should have written Atom O1 not found.  The calculation I was working on
is for antiferromagnetic FeO and I used as species labels O1, Fe1 and Fe2.
 Looking at the atomic_number function I can't tell i fit can handle these
labels (which I believe are necessary on Fe to break the spin degeneracy).
 However I notice that oxygen is listed in the table of atomic symbols as
' O' does this mean that I need to somehow include a space in my species
label?

Luke Shulenburger
(lshulenburger at ciw.edu)
Geophysical Laboratory
Carnegie Institute of Washington