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Author Topic: Pressure induced Enthalpy Calculation  (Read 3408 times)

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Offline Steven

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Pressure induced Enthalpy Calculation
« on: May 18, 2017, 11:24 »
Sir
          By applying different pressure on a crystal structure i have calculated different Enthalpies at those pressure. 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?
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Offline Jess Wellendorff

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Re: Pressure induced Enthalpy Calculation
« Reply #1 on: May 18, 2017, 13:18 »
Are you using the same dense k-point sampling grid for all pressures?
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Offline Steven

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Re: Pressure induced Enthalpy Calculation
« Reply #2 on: May 18, 2017, 13:35 »
Yes Sir
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Offline Steven

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Re: Pressure induced Enthalpy Calculation
« Reply #3 on: May 19, 2017, 08:05 »
I did all calculations by constraining Bravais lattice during optimization.
Guide me please
« Last Edit: May 23, 2017, 06:42 by Steven »
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