Hi,
I am interesting in doing ab-initio molecular dynamics simulations using VDW DFT-D2 corrections. However, as I understand vasp uses predictor corrector method which uses both the forces and the wave function. The problem is that DFT-D2 applies only for the energy and forces but not for the wave function. So my question is if it correct to do so.
Alternatively, I think that using IWAVPR=0, solves this problem altough it is writen in the manual not to do that.
Thanks
ab initio MD with DFT-D2
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ido
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ab initio MD with DFT-D2
Last edited by ido on Mon Oct 29, 2012 9:47 am, edited 1 time in total.
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simoneca
ab initio MD with DFT-D2
Hi, from what I know if you are using the Verlet algorithm you should use only positions and velocities. So you may force Verlet instead that predictor-corrector by working on the source code (there must be something to comment out, unfortunately I never looked at that). About IWAVPR=0, I think this would not help you anyhow, and it would make your MD much slower worsening the convergence of each electronic SCF cycle.
Last edited by simoneca on Tue Nov 06, 2012 4:59 pm, edited 1 time in total.