Hi all,
I have a question about static calculation in stiffness-bond length approach used for fitsvsl code. In order to do this, I generate supercell containing >35 atoms and use this INCAR:
[INCAR]
encut = 500
IREAL = Auto
KPPRA = 2000
POTUSE = PAWPBE
in this case, the default NSW should be 0 and EDIFF = 1e-4. However it takes a long long time to run (more than 24 hours). Note that my supercell contains 35 atoms becuase I set fitsvsl -er=9 -dr=0.2 -ns=2 -ms=0.01. I see it is said in manual that this calculation should be very fast and now I suspect where goes wrong. Do I need to lower the encut or kpoints? I am testing that but wonder whether this will influence the accuracy of force.