The ABINIT Users Mailing List ( CLOSED )

[marc.torrent@cea.fr]

I am currently working on the "new" atompaw2abinit utility consistent with 
the new version of AtomPAW. On-line in a few days...

In principle the current atompaw2abinit should work with the new atompaw 
(only new lines has been added in the atompaw output file ; none has been 
deleted). It uses of course not the new form of the local potential but 
recalculate it in a very similar way.

The future atompaw2abinit utility will also contain some corrections 
increasing its stability and accuracy...

Marc Torrent
CEA - Bruyeres-la-Chatel
France



>N. A. W. Holzwarth wrote:
>
>I have updated the atompaw program on the pwpaw.wfu.edu website with some
>corrections which will hopefully fix this problem. The Makefile has been
>updated so that you should be able to edit a make.inc file with the
>library and compiler specifications appropriate to your site. The old
>makescript may no longer work but is not needed. I am not yet quite sure
>whether this version of the atompaw output is completely consistent with
>the Atompaw2abinit utility. (The converter program runs and generates an
>abinit input, but the new form of the short range local potential
>generated in atompaw is not included in the abinit files. Hopefully we
>can sort this out soon. Meanwhile these potentials should be used with
>caution.) Thanks for your interest in the atompaw program. Natalie
>
>On Thu, 22 Jul 200>4, Wu Rongqin wrote:
>
> Dear all,
>
> I tried to compiled the atompaw package but failed. I tried several
> versions in my ibm machine and got the same info:
> bash-2.05a$ makescript IBM atompaw
> syntax : makescript (intel or absoft) (atompaw or frozencore)
> compiling atompaw using IBM
> make: 1254-002 Cannot find a rule to create target anderson_realmix.o
> from dependencies.
> Stop.
> Can you solve this problem?
>
> Rongqin
>

I have updated the atompaw program on the pwpaw.wfu.edu website with some
corrections which will hopefully fix this problem. The Makefile has been
updated so that you should be able to edit a make.inc file with the
library and compiler specifications appropriate to your site. The old
makescript may no longer work but is not needed. I am not yet quite sure
whether this version of the atompaw output is completely consistent with
the Atompaw2abinit utility. (The converter program runs and generates an
abinit input, but the new form of the short range local potential
generated in atompaw is not included in the abinit files. Hopefully we
can sort this out soon. Meanwhile these potentials should be used with
caution.) Thanks for your interest in the atompaw program. Natalie

On Thu, 22 Jul 2004, Wu Rongqin wrote:

>
> Dear all,
>
> I tried to compiled the atompaw package but failed. I tried several
> versions in my ibm machine and got the same info:
> bash-2.05a$ makescript IBM atompaw
> syntax : makescript (intel or absoft) (atompaw or frozencore)
> compiling atompaw using IBM
> make: 1254-002 Cannot find a rule to create target anderson_realmix.o
> from dependencies.
> Stop.
> Can you solve this problem?
>
> Rongqin