Dear Wien2k users community,
I would like to ask you if we can get the results of total number of
concentration of the system from wien2k codeLooking forward your answer.
Halim Said
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Wien mailing list
Hello again
I have repeated the calculation using the low symmetry structure and i
found a close results to those of the monoclinic one.
I have checked the wyckoof positions and the symmetry operations of the
orthorhombic and the monoclinic structures and I have found that the later
is a
Od: Peter Blaha
Komu: A Mailing list for WIEN2k users
Datum: 31. 10. 2017 15:27:42
Předmět: Re: [Wien] problems with gfortran when unit 6 is associated to file
"I can reproduce this.
Apparently, some "clever informatics-guy" has
I agree that you cannot link Scalapack and different versions of mpi (e.g.
openmpi versus impi), the blacs are different.
However, one can (I have several times) do a static link of Scalapack and
then use different versions of impi, different infiniband drivers etc on
different clusters. I have
SCALAPACK and mpi are interconnected !!!
You cannot statically link scalapack and then dynamically add different
versions of mpi.
fftw: it is so trivial to copy the fftw libraries into eg. $HOME/libs
and link them from there
And a home-directory is hopefully available on every cluster
I can reproduce this.
Apparently, some "clever informatics-guy" has changed the default
behaviour, namely that
write(*,...prints to stdout
while
write(6,...prints to the connected file, and ONLY if it has not been
connected explicitly via an OPEN statement, it would print to
I am going to buy a few more nodes for my own small cluster. From what I
can see the Skylark 6130 looks to be an appropriate CPU/cost compromise,
taking into account that I have 4 IB connections available so 32 cores/node
is appropriate. I am undecided as yet about 4Gb/core or 6Gb/core -- the
Dear Pavel,
Thanks. Probably this and other small utilities should go into a directory
somewhere that is on the unsupported page.
On Thu, Oct 26, 2017 at 8:15 AM, nov...@fzu.cz wrote:
> Dear Laurence,
>
> when we calculated the exchange integrals by subtracting total energy of
>
Dear Laurence,
when we calculated the exchange integrals by subtracting total energy of
different spin configurations we first converged single configuration.
Starting .clmup(dn) and .vorbup(dn) for next configuration were obtained
by fliping the selected spin. To this end simple programs were
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