The ABINIT Users Mailing List ( CLOSED )

[marc.torrent@cea.fr]

> g95 which is supposed to be bug-free by now :-) 

Probably -;) but does it support such (far from F90 standard) 
integer<=>character conversion ? Apparently not.

> Yes I can. I've used PGI Workstation 6.0 and it works on some elements but 
> for others it lays out this error message:
>
> > USpp->Abinit translator ERROR:
>    - Input variable iptype>2 not compatible !
>
> > No file for Abinit was created !

The error message just says that you cannot use a "norm-conserving" 
pseudization scheme (by choosing iptype>2 in ??_ps.adat file), which is not 
compatible with PAW in Abinit.
You can use other pseudization schemes (choose iptype<=2 in ??_ps.adat file); 
it it strongly recommended to choose iptype=2 !
So rerun Uspp+Uspp2Abinit with iptype=2 in ??_ps.adat file.

> I think you mean without the uspp2abinit patch. Yes same error:
>
> At line 2109 of file rwsubs.f (Unit 6 "au_ps.out        "                   
>                                           )
> Fortran runtime error: Expected CHARACTER for item 2 in formatted transfer, 
> got    INTEGER
> (1h , f11.4, 5x, 101a1)
>                      ^
> make: *** [au_ps.uspp] Error 2

That means that the problem comes from USPP code and not from USPP2Abinit.
The choice we made (writing Uspp2Abinit) was to leave USPP unchanged...


Marc Torrent
CEA - Bruyeres-le-Chatel
France