3.1 INCAR

[2/19/2020] These notes are largely written to understand how to build the mexm.io.vasp.Incar class module

Optimization Schemes

I haven't done any studies about the costs of optimization for

• Use NPAR = 1 and NSIM = 2 for single-node jobs
• 
  

[1] Peter Larsson. Optimizing NPAR and NSIM. Link

Electronic Minimization

The following tags are important for electronic minimization

ENCUT - This is the single parameter which can have an enormous effect on the quality of a calculation; basically the larger the energy cutoff is, the better converged the calculation is. For fixed geometry, the total energy MUST always decrease as the energy cutoff is raised due of the variational nature of the problem.

NELM - the maximum number of SC steps

NELMIN - the minimum number of SC steps

References:

• VASP. Paw Method. Link