However, I probably think that you misunderstood you question.
My questions can be expressed as foloowings:
1) whether the basis vectors of the coordinate system on which the rotation
operation act
are unit cell or primary cell basis, which may be not orthogonal to each
other.
As
Dear Wien2k Users and Developers,
I calculated some case in which my RKmax was reduced due to 'Matrix size'
NMATMAX. That was a serial version. I moved to MPI and met the same
problem. In the case of MPI, I would expect that NMATMAX applies to the
piece of the global matrix stored on a
This is already done!
nmatmax1=nmatmax1*sqrt(NPE*1.d0)
But of course you still need a meaningful NMATMAX at the beginning.
Oleg Rubel schrieb:
Dear Wien2k Users and Developers,
I calculated some case in which my RKmax was reduced due to 'Matrix size'
NMATMAX. That was a serial version. I
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