Dear Prof. Blaha, dear Prof. Marks,
thanks a lot for help, the files case.output or case.scf0 were
correct, the density in scf0 was reasonable.
I have changed the blacs library and recompiled all mpi-programs, now
it works well.
Here are my compilation options from the file OPTIONS (Slurm
Dear Prof. Blaha,
thanks a lot for your reply. I have corrected the .machines file
(the node with 6 cores is automatically chosen):
-
lapw0: alcc92:6
1:alcc92:6
granularity:1
extrafine:1
-
but nevertheless got the following output in case.dayfile:
The PMPI_Comm_size: Invalid communicator, error stack is almost
always due to issues with how the mpi version was compiled and linked.
Common issues include:
1) Not using the ifort/icc mpi compilers.
2) Not using the correct linking options for the flavor of mpi that
you are using
3) Problems with
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