[Wien] =?iso-2022-jp?B?ZmluZSBncmFpbmVkIHBhcmFsbGVsIGV4ZWN1dGlvbiAobGFwdzFfbXBpKQ==?=

[Peter Blaha]

> %mpirun -np 4 -machinefile m /home/wien2k/WIEN2k_03_3/lapw1_mpi
> lapw1_1.def
>  Using            4  processors, My ID =            0
>  Using            4  processors, My ID =            2
>  Using            4  processors, My ID =            1
>  Using            4  processors, My ID =            3
> FORTRAN STOP LOPW - Error
> FORTRAN STOP LOPW - Error
> FORTRAN STOP LOPW - Error
> FORTRAN STOP LOPW - Error
>
> I also tried to use mpirun -np 1 or 2, but same errors happened
> as the case for -np 4.
>
> My test case is TiC unit cell which is the same one as in the wien2k
> manual.

What is your RKmax in tic.in1 ?? Try to make it larger.

Note: mpi-parallelization of lapw1 pays off ONLY for big systems. "BIG"
means matrix sizes of at least 5000 !!! Otherwise you should use k-point
parallelization.


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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