[Pw_forum] env variable for libgfortran.so.2
Ari P Seitsonen
ari.p.seitsonen at iki.fi
Thu Mar 27 21:38:07 CET 2008
It's nice to hear that there are people interested in the
implementation of GIPAW in Quantum Espresso. Unfortunately there is a
small inconsistency between PAW (self-consistent, in Kohn-Sham Hamiltonian
as the "pseudo potential term") and GIPAW (only the reconstruction of the
all-electron properties near the core, non-self-consistent) in the version
in the CVS repository. So as a temporary fix I suggest to modify
if ( matches ( "<PP_GIPAW_RECONSTRUCTION_DATA>", dummy ) ) then
upf%has_gipaw = .true.
upf%has_paw = .false. ! <<<<<<<<<<<<<<<<<<<<<<< please add
in the 'Modules/read_upf.f90'. This is necessarily only temporarily, until
I'll get back to office next week.
Greetings from Manhattan/New York,
On Thu, 27 Mar 2008, William J Brouwer wrote:
> Hi Folks;
> I was excited to see that espresso has incorporated GIPAW for ab initio NMR
> and I'm in the process
> of trying it out on a RH linux system, dual core Xeon
> quick, silly question; what's the name of the env variable I need to set in
> order for espresso
> to find shared libraries like libgfortran.so.2?
> Thanks so much!
> Bill Brouwer
> Penn State Chemistry
> Pw_forum mailing list
> Pw_forum at pwscf.org
Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
IMPMC, CNRS & Université Pierre et Marie Curie
Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820
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