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RE : [abinit-forum] About murn.f

From: kamel kassa <kassalidz@yahoo.fr>
To: forum@abinit.org
Subject: RE : [abinit-forum] About murn.f
Date: Wed, 15 Nov 2006 14:56:03 +0100 (CET)
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Dear Xiao Deng,
You can do this:
Starting from a volume V0=f(a0,c0,u0)(equilibre or
experimental one),Increase or decrease rhe volume
V1=V0+deltaV=f(a1,c0,u1)then optimize the structire
with optcell=0 and ionmov=2 to obtain u1 after with
optcell=3 to obtain c and a with constant volume and
get Etotal and Volume.
Then do the same things (starting from V1)for
V2=V1+deltaV...
You have now Etot=f(V)

Best regards
Kamel

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About murn.f, Xiao Deng, 11/13/2006
- RE : [abinit-forum] About murn.f, kamel kassa, 11/15/2006