Bikash Patra

Dear Kay, I want to intall elk with libxc version 5.0.0. I tried with the same procedure as with libxc version 4.x but it falied. There are some recent new meta-GGA functionals in libxc recent version. I want to test whether those are working with elk. Could you please tell what changes needs to be done to install elk with libxc version 5.0.0? Regards, Bikash.

Dear users, I am trying to run some SCF calculation using elk code. I started with the example given in elk-5.2.14/examples/meta-GGA/GaAs-SCAN. For SCAN functional SCF cycle converges without any error. Now I change the SCAN functional to TPSS and run again but this time I get the following error- Info(elk): several copies of Elk may be running in this path (this could be intentional, or result from a previous crash, or arise from an incorrect MPI compilation) Info(elk): current task : 0 Info(checkmt):...