Hello everyone,
I am calculating for Li2TiO3 about DOS cal by HSEO6. I use VASP.
But my calcultaion take a lot of time, and now I thinnk it stoped.
My work flow:
1. Relaxation calculation by PBE, obtain CONTCAR -KPOINT 4 4 4
2. SCF by PBE with CONTCAR, obtain CHGCAR, WAVECAR, KOINT 4 4 4
3. DOS cal by HSE06 , KPOINT 9 9 9
I put my INPUT file bellow.. Can everyone help me?
VASP has clear indication of this calculation. You should change the smear from 0 to n according to your system property, such as metal, semi conductor, or insulator. And if you dont know that, choose smear=0 with sigma 0.03~0.05. See ISMEAR - Vaspwiki
After step two with above parameters, use IALGO=53 for the dos calculation.
Yes, you should. Because step 3 is a non scf calculation, which must start from a converged wavefunction and charge density, otherwise the non scf calculation of DOS will start from a random wavefunction, which is totally different from wavefunction from step 3. Therefore, you should use wavefunction and charge density from step 2 to ensure that your DOS calculation is exactly the same strcuture and the same wavefuction, the same charge density to step 2.
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