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Hi everyone,
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<div>I have a few questions (please see below). I apologize if this post is repetitive. The previous posts/tutorial slides on the internet didn’t address these.
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<div>The value for pressure at the end of vc-relax converges to zero, but right after that, in the SCF cycle it gives a different value. Doesn't it do the SCF cycle on the converged structure? If yes, then why is the pressure different? I think I read somewhere
that one uses a fixed number of plane waves, whereas, the other one uses a fixed Ecut. Do you know why this is?
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<div>What is the physical meaning of this pressure (being negative or positive) from an scf calculation on an optimized structure from vc-relax output?</div>
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<div>Thank you in advance for any help or ideas you have. </div>
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Best,<br>
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Amir M. Mofrad<span> </span></p>
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Graduate Research Assistant</p>
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<span style="font-size:12pt">Graduate Teaching Assistant </span></p>
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Chemical Engineering Department</p>
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University of Missouri<br>
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