SCF doesn't stop when EDIFF reached
Posted: Thu May 09, 2019 3:11 am
Hi,
In the Hybrid OpenMP/MPI version, when running hybrid functional calculations with ISMEAR=-2, ALGO=all doesn't work and the calculations are suspended after the first iteration. ALGO=Damped is very efficient but the SCF cycles cannot stop while the EDIFF was already reached.
Best,
Xiaoming
In the Hybrid OpenMP/MPI version, when running hybrid functional calculations with ISMEAR=-2, ALGO=all doesn't work and the calculations are suspended after the first iteration. ALGO=Damped is very efficient but the SCF cycles cannot stop while the EDIFF was already reached.
Best,
Xiaoming