Dear Anibal, It is very likely that you are running out of memory. Best, Michal Krompiec Merck KGaA
On Tue, 15 Sep 2020 at 13:42, Anibal Thiago Bezerra < anibal.beze...@unifal-mg.edu.br> wrote: > Dear Quantum Espresso Users and Developers, > > I'm using simple.x to get the dielectric function for a gold-Aluminium > alloy. With pure systems (Au and Al), I had no problems at all. For the > alloy, the supercell has 12 atoms and the calculation ran with the > parameters similar to the ones in the example. However, I got an > anisotropic response. I already evaluate such a structure using epsilon, > and it returned isotropic dielectric function as expected for a cubic > lattice (I had to use as many k-point as I could do the calculation - for a > coarse grid, epsilon.x returned anisotropic response too). > > Therefore, I increased the k-point (from 20 20 20 to 30 30 30, and to 40 40 > 40) in the simple.x and simple_ip.x calculations, and I failed. Simple.x > finished the calculations with no errors (at least no error messages). The > simple_IP, however, was abruptly finished by the MPI manager with the > following message: > k-point block: 1093 > > > =================================================================================== > = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES > = PID 13719 RUNNING AT quantum01= EXIT CODE: 9 > = CLEANING UP REMAINING PROCESSES > = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES > > =================================================================================== > Intel(R) MPI Library troubleshooting guide: > https://software.intel.com/node/561764 > > =================================================================================== > After a kick search, I've found that such kind of error occurs when some > an exception like division by zero happens. I've tried to tweak the > parameters, the number of bands (I increased the number of bands, I used > the same number of bands as the KS-states, I tried to use the non-local > commutator, I increased the parameter s, and also decreased it). Hence, I > had no success. > > Do you have any hint? Any workaround? > > Thanks a lot for your help!! > > Best! > > Anibal Bezerra > The Federal University of Alfenas > Alfenas > Brazil > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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