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| | VASPTips |
 | | Second, for the purpose of evaluating VASP results for the physically meaningful modes, we should compare to the converged DFT all-electron (AE) frequencies for CH4. |
 | | VASP correctly identifies the symmetry as T_d, but although the four site-projected DOS should all be identical they are not, as shown in this plot. |
 | | In VASP, pseudo charge density components from unbalanced lattice vectors are set to zero: although the charge density is initially calculated in real space and therefore positive definite, it is modified then in reciprocal space, and Fourier transformed back to real space. |
| cst-www.nrl.navy.mil /~erwin/vasptips (3044 words) |
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