Very likely reason: too much memory required Paolo
Il 02/feb/2017 05:35 PM, "Hongsheng Liu" <lhs.happy2...@gmail.com> ha scritto: > Dear all, > I'm trying to do a HSE scf calculation for bulk magnetite with PWSCF > v.5.4.0. However, the calculation failed just after the convergence of scf > with the error message as below, > 'convergence has been achieved in 14 iterations > APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)' > > No energy information was printed in the output file. I tried both norm > conserving and utrasoft pseudopotentials, but neither of them worked. My > input is listed below, > &CONTROL > calculation = "scf", > ............. > / > &SYSTEM > ibrav = 0 > nat = 14, > ntyp = 3, > ecutwfc = 120, > nspin = 2, > starting_magnetization(1) = 0.0, > starting_magnetization(2) = -0.25, > starting_magnetization(3) = 0.25, > occupations = 'smearing', > smearing = 'gaussian', > degauss = 0.0008, > input_dft = 'hse' > / > &ELECTRONS > mixing_beta = 0.3 > / > ................ > K_POINTS automatic > 8 8 8 0 0 0 > I appreciate any help! > > Regards, > Hongsheng Liu > Department of Material Science > University of Milano-Bicocca > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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