The ABINIT Users Mailing List ( CLOSED )

[Paul Fons <paul-fons@aist.go.jp>]

Hi Nuno,

I am using abinit compiled using g95 (with mpich2) on a dual power  
mac G5.  I used the Oct. 5th version of the g95 compiler (compiled it  
myself).  The paw tests (e.g. t06 in Test_v4) seem to run fine.  Can  
you specify the input file you used and I will see if I can duplicate  
it here.  It may be that g95 (www.g95.org) has been fixed (it is  
evolving rapidly, especially bug fixes -- there is a new build almost  
every day).
  While I am at it, how are you generating your paw potentials?  I  
have compiled and am using the modified uspp code and using the  
initialization files from Vanderbilt's group, but for one of the  
systems I want to look at N in ZnO, I find that the standard N file  
spec has a N atomic sphere radius that is inappropriate and needs to  
be changed.  Do you know of any good references for generating of PAW  
potentials.  I also have yet to try out AtomPAW.  Are there any  
advantages/disadvantages of one over the other?


                                    Paul
On Oct 6, 2005, at 9:34 AM, Nuno A. G. Bandeira wrote:

> Hello,
>
> Abinit compiled with g95 crashed with the following message while
> attempting to run a paw job :
>
> $ Exception: Access Violation
> At line 172 of file pawinit_cpp.f90
> Traceback: (Innermost first)
>    Called from line 203 of file gstate_cpp.f90
>    Called from line 134 of file driver_cpp.f90
>    Called from line 147 of file abinis_cpp.f90
>
> The log has this last line:
>
> setup2: Arith. and geom. avg. npw (full set) are   54917.000    
> 54917.000
>
> The input file makes use of mkmem=0 but if I change it to mkmem=1 it
> still produces the same error message.
>
> The same happens with the Tutorial paw tests.
>
> Any idea what this is ?
>
>
> --
> Nuno A. G. Bandeira, AMRSC
> Graduate researcher and molecular sculptor
> Inorganic and Theoretical Chemistry Group,
> Faculty of Science
> University of Lisbon - C8 building, Campo Grande,
> 1749-016 Lisbon,Portugal
> http://cqb.fc.ul.pt/intheochem/nuno.html
> Doctoral student @ IST,Lisbon
> --
>
>
>
>
>
>
> --
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