I believe it is the nonequivalent (0,0,0) atomic position that is
creating the equivalent position at (0,0,1).
You might also think about the (0,0,0) being (0,0,-0), such that +1 can
be added to the -0 [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12202.html
].
In additi
Laurence Marks píše v St 02. 05. 2018 v 21:17 +:
> When you say "as fast" do you mean for single core machines or
> multicore with threads and/or mpi? Almost everything slow in Wien2k
> is lapack/scalapack/elpa. For most parts of the code with 30-200 atom
> problems ifort is good but not as cri
Dear Lyudmila,
then my trivial answer would be: The wrong structure was used if you find any
other that has a lower energy.
My fear, this is very often the case.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that yo
02.05.2018 11:20, Fecher, Gerhard wrote:
To optimize the structure you need
- optimization of the lattice parameters (a,b,c, alpha, beta, gamma, or a set
out of them depending on the space group)
- optimization of the atomic positions (if the sites have free parameters)
I'd like to add here th
Rui Costa píše v St 02. 05. 2018 v 22:29 +0100:
> Changing "#if defined (INTEL_VML)" to "#if defined
> (INTEL_VML_HAMILT)" in SRC_lapw1/hamilt.F really improved Hamilt but
> seems like DIAG is a little slower. In my pc (Intel(R) Core(TM) i7-
> 2630QM CPU @ 2.00GHz, 4 cores, 8 Gb RAM) the benchmark
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