ABINIT Discussion Forums

Any further ideas? It seems like the issue should be not too hard to fix once the error is more or less localized since the sequential code works fine (I guess the numerical problems you ran into could have been caused by the reduced cutoff. I am trying to reproduce this behavior, but I think the im...

No, after recompiling with MSG_WARNING instead of error (l.258 in elpolariz.F90), I get the same behavior, i.e., the parallel run stops in DATASET 21, Iteration #3

Hi, based on the testing so far, why would it be related to +U, PAW? Isn't it much more likely that the serial version appears to run okay and that the problem is in the parallel part (to test this I am running including PAW and +U in serial right now and it is already past the point where the paral...

UPDATE: The sequential run made it into DATASET 31, i.e., this suggests that the problem is the mpiparallelisation, which is quite unfortunate for my intended purpose. To confirm this, could you provide an example where D-field ran successfully in parallel before? Since the crash occurs during DATAS...

Dear Matthieu, agreed. Trying to locate the error, I ran the same system with: A) no U B) no U and no PAWs C) no U no PAWs but nsppol 2 All these give the same result (crash during iteration #3 in DATASET 21). Since you suggested to further locate the error, I assume you did not spot any error/incon...

Dear Abinit community, I am trying to include a D-field (displacement) in a calculation on CeO2. Calculations without field ran fine with this setup and I was following the tutorial for applying an E-field. However, in the first run that includes a (D)-field, the calculation always stops during the ...