ABINIT Discussion Forums

Dear ABINIT users,

Has anyone performed the tests/libxc/Input/t09.in test recently? Since the introduction of the new version of libXC it stopped working. I found that the default "nstep 30" is not enough and it converges after 38 iterations.

In real situations with bigger atoms it doesn't converge at all (tested on various systems with "nstep 500"). Does enyone know why does this happen or how to resolve this?

Everything worked fine on the previous version of libXC and old abinit versions. Now the same input files do not converge.

Thank you in advance,

Emil

P.S The new 7.6.1 version doesn't work either, just tested.

Hi,

all libXC pass all the tests with abinit 7.6.1 and libxc-2.0.2 with gcc47 and intel13

what is your configuration ?

jmb

I tried on abinit 7.6.1, the libXC provided with it (2.0.2) and my gcc is 4.8.1.

The libXC tests alone mostly pass (some of them fail but it is expected due to their zero error tolerance), but it's their work together with ABINIT that worries me. Even if you look at tests/libxc/Refs/t09.out you can see that the calculation did not converge. On the 7.0.4 version with older libXC all my calculations (even the more complex ones) were done within 18-25 SCF cycles at most. Now the same calculations won't finish even after a few hundred iterations. This behavior started around version 7.2 of ABINIT.

Thanks for the reply
Best wishes

Emil