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Re: Re: [abinit-forum] Cell optimization and symmetry breaking

From: jzwanzig@dal.ca
To: forum@abinit.org
Subject: Re: Re: [abinit-forum] Cell optimization and symmetry breaking
Date: Thu, 13 Sep 2007 15:42:58 +0200

Dear Xavier,

your modification strainsym.F90 in 5.4.3 works great! Now optimizing the cell
with ionmov 2 and optcell 2 does not break cell symmetry, to all digits of
precision. I just tried it on the primitive cell of rhombohedral arsenic, and
it ran with no problems. Thanks!!

Joe

Re: Re: [abinit-forum] Cell optimization and symmetry breaking, jzwanzig, 09/13/2007