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Dear Sir, <br>
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I am facing some problem in structural optimization. When i perform my calculation with variable volume percentage from -6 to 6 with difference 1. In starting the complete scf cycle run but when 6% volume term comes error massage shown
<b>"ifft so small in xcpot3".</b> As per the previous mailing i change ifft parameter from 75 75 75 to 0 0 0 and enhancement factor from 1.0 to 2.0.in in0 file after that complete cycle run and curve is completely plotted.
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I have some questions:- <br>
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What is the effect of this change?</div>
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does it change the value of crystal parameter?<br>
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what it represent? </div>
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Thanking you <br>
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Ajay Singh Verma<br>
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