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7 votes
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DFT-D2 calculations in VASP and Gaussian

The error due to the basis set will likely be larger than any difference in the DFT-D2 treatment. This is because you cannot use the same basis set in a (non-periodic) Gaussian calculation and a VASP ...
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4 votes
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How to transform the k coordinate into the k path used in the band structure?

In SIESTA, what I used to do is: Select the high symmetry points Define de number of k points between them Wrote the k path For example, take a look at the Brillouin zone bellow: In the recommended ...
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3 votes
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VASP structure relaxes to an incorrect ground state

This still looks okay to me, the bonds you see in VESTA are not real in the sense that they don't mean a covalent bond exists. There may be some weak bonding between layers (Are you certain this ...
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3 votes

Translating fractional coordinates resulting from conventional cell and primitive cell

Background. Let $(\mathbf{a}_{p_1},\mathbf{a}_{p_2},\mathbf{a}_{p_3})$ be your primitive cell lattice vectors, and let $(\mathbf{a}_{s_1},\mathbf{a}_{s_2},\mathbf{a}_{s_3})$ be your supercell lattice ...
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1 vote

VASP structure relaxes to an incorrect ground state

Two structures of POSCAR and CONTCAR you show are the same. When you open VESTA, you choose Edit --> Bond, then you edit a same Max. length. VESTA would show the same.
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  • 1,550
1 vote

How is the right k-path chosen for band structure?

Path U-Γ is not wrong, but it is illogical because they are very far from each other. Atoms in these two positions within the band will weakly interact with each other rather than interacting with X ...
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