[Pw_forum] calculate equation of state in Quantum Espresso
David Furman
sirok4 at gmail.com
Wed Oct 24 18:06:16 CEST 2012
Dear all,
I want to calculate equation of state (E-V curve) with Quantum Espresso.
What is the procedure to do so ?
I think to calculate the total energy of different lattice parameters and
then fit to analytic equation of state.
1. Do I additionally to compressing (setting smaller and smaller values for
lattice parameter) need to calculate energy for lattice parameters larger
than equilibrium ?
2. If yes, then what sense does expanding the unit cell mean regarding to
experiment ?
Or is it done just to improve the statistics of the fit ?
3. Do I have to do relax or vc-relax runs to optimize atomic positions at
each lattice parameter ?
Thanks for you kind help,
David
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