<div dir="ltr">Use :FGL instead of :FOR to compare.</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Aug 19, 2014 at 8:34 AM, shamik chakrabarti <span dir="ltr"><<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>></span> wrote:<br>
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<div dir="ltr">Dear Laurence Marks Sir,
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<div> But then how can we know :FOR ...which is needed to be compared with similar type of values (:FOR) for other structures? </div>
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<div class="gmail_quote">On Tue, Aug 19, 2014 at 5:56 PM, Laurence Marks <span dir="ltr">
<<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br>
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<div dir="ltr">No problem. MSR1a produces slightly less output that MSR1.
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<div>N.B., :FGL has more decimal points than :FOR, and this is needed.</div>
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<div class="gmail_quote">On Tue, Aug 19, 2014 at 7:12 AM, shamik chakrabarti <span dir="ltr">
<<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>></span> wrote:<br>
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<div>Dear Wien2k users,</div>
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<div> 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?</div>
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<div>Thanks in advance,</div>
<div><br>
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<div>with regards, </div>
<span><font color="#888888">-- <br>
Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA </font></span></div>
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<span><font color="#888888">-- <br>
<div dir="ltr">Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a>
<div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">
www.numis.northwestern.edu/MURI</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</div>
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</font></span></blockquote><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
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<div><br>
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-- <br>
Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA </font></span></div>
</div>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><div>
Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</div></div>
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