Dear Wien2k users,
I am running force optimization of a spinel compound using
MSR1a scheme. However, after each iteration we are only able to find FGL
component of force not the force component in local coordinate system
(FOR). I have checked the SCF file only FGL is written at
No problem. MSR1a produces slightly less output that MSR1.
N.B., :FGL has more decimal points than :FOR, and this is needed.
On Tue, Aug 19, 2014 at 7:12 AM, shamik chakrabarti shamik...@gmail.com
wrote:
Dear Wien2k users,
I am running force optimization of a spinel
Dear Laurence Marks Sir,
But then how can we know :FOR ...which is needed to be
compared with similar type of values (:FOR) for other structures?
On Tue, Aug 19, 2014 at 5:56 PM, Laurence Marks l-ma...@northwestern.edu
wrote:
No problem. MSR1a produces slightly less output
Use :FGL instead of :FOR to compare.
On Tue, Aug 19, 2014 at 8:34 AM, shamik chakrabarti shamik...@gmail.com
wrote:
Dear Laurence Marks Sir,
But then how can we know :FOR ...which is needed to be
compared with similar type of values (:FOR) for other structures?
On
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