Dear all,
I am trying HSE06 on a small metal system (2 atoms). Following VASP manual, I first did a normal PBE calculation, then carry on the HSE06 calculations on 2 nodes (each node has 8 CPU). Because the job cannot be finished within our queue time limit, I have to double the processor number using 4nodes (32 CPUs). But it seems that using more CUP does not improve anything, and I get the exact same running time as using the less CPU, which does not happen in the normal VASP calculations. Please help me to figure out?
315 irreducible k-points
32 number of Bands (but it seems that it changes to 20 in the real calculations)
HSE06 INCAR file:
ISTART = 1
ISPIN = 1
Electronic Relaxation
ENCUT = 600
EDIFF = 0.1E-05
NELM=100
ISMEAR = 0; SIGMA = 0.05
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = Damped
TIME = 0.4
Many thanks
hse06 MPI parallel
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netscape88
hse06 MPI parallel
Last edited by netscape88 on Fri Dec 09, 2011 7:40 pm, edited 1 time in total.
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support_vasp
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Re: hse06 MPI parallel
Hi,
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