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 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 the end of each > iteration while "FOR" is not written. what could be the problem? > > Thanks in advance, > > with regards, > -- > Shamik Chakrabarti > Senior Research Fellow > Dept. of Physics & Meteorology > Material Processing & Solid State Ionics Lab > IIT Kharagpur > Kharagpur 721302 > INDIA > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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