Bulk silver - lattice constant calculations
Posted: Mon Oct 06, 2008 3:48 pm
I have heard that in order to trust your results, they should (at least) converge for varying k-meshes and varying cutoff energies. I have tried to calculate the lattice constant (experimental: a = 4.08 A) in two ways, each with 4 different k-meshes (8x8x8 to 11x11x11) and 4 different cutoff energies (250 - 400 eV), and each with the PW91 XC functionals with the PAW method.
The first method is to build a script with a loop to vary the lattice constant in POSCAR and without any ionic updates in the INCAR, similar to the example in 9.2 of the VASP manual. I find a = 4.16 A in 15 of the 16 calculations. F = -2.73 eV in 15 of the 16 calculations.
The second method is to start with a = 4.16 in the POSCAR and add to INCAR: NSW = 10, IBRION = 2, ISIF = 3 to allow for unit cell shape and size changes. This results in the following optimal lattice constants:
ENMAX | optimal a
250 | 4.13
300 | 4.14 - 4.15
350 | 4.15
400 | 4.15
Again, F = -2.73 eV in 15 of the 16 calculations.
The question now is: how reliable are these results? I know there is no unambiguous answer to this questions, but I wonder if from this information one can deduce that the optimal a = 4.15-4.16 A, how crucial the exact lattice constant is for other physical quantities (i.e. how many decimals are significant?) and if it is not a problem that this result differs from the experimental result.
The first method is to build a script with a loop to vary the lattice constant in POSCAR and without any ionic updates in the INCAR, similar to the example in 9.2 of the VASP manual. I find a = 4.16 A in 15 of the 16 calculations. F = -2.73 eV in 15 of the 16 calculations.
The second method is to start with a = 4.16 in the POSCAR and add to INCAR: NSW = 10, IBRION = 2, ISIF = 3 to allow for unit cell shape and size changes. This results in the following optimal lattice constants:
ENMAX | optimal a
250 | 4.13
300 | 4.14 - 4.15
350 | 4.15
400 | 4.15
Again, F = -2.73 eV in 15 of the 16 calculations.
The question now is: how reliable are these results? I know there is no unambiguous answer to this questions, but I wonder if from this information one can deduce that the optimal a = 4.15-4.16 A, how crucial the exact lattice constant is for other physical quantities (i.e. how many decimals are significant?) and if it is not a problem that this result differs from the experimental result.