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13

The density of states reads: $$ \tag{1} g(E)=\sum_{n}\int\frac{d\mathbf{k}}{(2\pi)^3}\delta(E-E_{n\mathbf{k}}), $$ where $E_{n\mathbf{k}}$ are the electronic energies and the integral is over the Brillouin zone (BZ). If you calculate $g(E)$ in the primitive cell, then you will integrate over the primitive cell BZ. If you calculate $g(E)$ in a supercell, then ...


10

The workflow transferring from VASP to CASTEP is quite similar. Within VASP, there are four main files that you need for a calculation: POSCAR – gives the positions of the atoms within the unit cell and its lattice vectors. KPOINTS – sets the k-point mesh to be used. POTCAR – determines the type of pseudopotential to be used. INCAR – controls most of the ...


9

As the answer above mentioned, the biggest difference is perhaps CASTEP takes two input files with suffix "cell" and "param", other things are very similar. After all, both programs do plane-wave pseudopotential calculations. Below are a few other subtle differences (or tips?) - I am a CASTEP user recently started using VASP! In CASTEP ...


8

Yes, you can do this. First, do a normal PBE calculation (HSE is built on-top of PBE) which generates an <seed>.check and <seed>.castep_bin file. Then add this line reuse : <name of the check/castep_bin file> to the param file of your HSE06 calculation. This will let CASTEP read in and reuse the previous charge density and wavefunction for ...


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