ABINIT Discussion Forums

Hi Forum, Whenever I use a non-zero iprcel together with PAW datasets, i consistently get the following error: --- !ERROR message: | The distribfft passed was already allocated for fine grid src_file: m_distribfft.F90 src_line: 219 ... leave_new : decision taken to exit ... Here's an example of an i...

I have just recompiled Abinit with the gfortran compiler and now it seems to work.

I have the exact same problem. I'm using Abinit 7.6.2.

Has anyone got any ideas how to solve this?

I fact, if I run the exact same input file on the University's cluster, I get no problems at all with 4 cores. - also with abinit 7.6.2 and openmpi.

I wonder if there is a problem with my computer or with some installed package..?

How do I find out what causes the error?

Thanks for the input gmatteo, I have just tried tried with larger ecut and pawecutdg (ecut=30 and pawecutdg=80), without significant changes in convergence (62 SCF cycles compared to 65). I have also tried with other pseudos (for instance the JTH GGA pseudo). And finally, if I try setting iprcel to ...

Hi everyone. I have some difficulties with Abinit running in parallel. All my calculations seem to take more SCF cycles, when I run the job in parallel - and some jobs even fail to converge! Sometimes, when I do structural relaxation, the job will fail to converge at some specific time step when the...