SCF doesn't stop when EDIFF reached

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wxiaom86
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SCF doesn't stop when EDIFF reached

#1 Post by wxiaom86 » 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

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