QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Steven on May 18, 2017, 11:24

Title: Pressure induced Enthalpy Calculation
Post by: Steven 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?

Title: Re: Pressure induced Enthalpy Calculation
Post by: Jess Wellendorff on May 18, 2017, 13:18

Are you using the same dense k-point sampling grid for all pressures?

Title: Re: Pressure induced Enthalpy Calculation
Post by: Steven on May 18, 2017, 13:35

Yes Sir

Title: Re: Pressure induced Enthalpy Calculation
Post by: Steven on May 19, 2017, 08:05

I did all calculations by constraining Bravais lattice during optimization.
Guide me please