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Author Topic: Pressure effect  (Read 3132 times)

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Offline Steven

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Pressure effect
« on: May 23, 2017, 08:56 »
hello Sir
      By applying different pressure on a crystal structure i have calculated different Enthalpies at those pressure(Using OptimizeGeometry Block). I am getting a linear response upto a certain pressure(which is correct) but after that it is becoming zig zag.How can i rectify the problem? I am using the same Density cut-off and k-pts
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Offline Jess Wellendorff

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Re: Pressure effect
« Reply #1 on: May 23, 2017, 11:03 »
It is not clear to me if this is a software problem (wrong results) or a scientific problem (what should the behavior actually be?)
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Offline Steven

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Re: Pressure effect
« Reply #2 on: May 24, 2017, 12:31 »
Ok sir i got the answer .
     Thank you
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