This depends a lot on what you want to do and how much money you have.
The single-core speed of a fast I7 is at least as good (or faster) than
most Xeons, and they are MUCH cheaper. So for all systems up to 64-100
atoms/cell, where you need several k-points, a small cluster of I7 cpus
/4
Dear Prof. Blaha,
Thank you very much for the explanations. They will be very useful !!
All the best,
Luis
2013/9/12 Peter Blaha pbl...@theochem.tuwien.ac.at
This depends a lot on what you want to do and how much money you have.
The single-core speed of a fast
While I'm not sure how easily normal desktop benchmarks transfer to
parallel processing through wien2k I usually look at the following
benchmarks when comparing CPUs (and prices):
http://cpubenchmark.net/high_end_cpus.html
Best regards,
Michael Sluydts
Op 12/09/2013 15:43, Luis Ogando
Dear WIEN2k team,
In case.clmsum and case.vcoul one finds designations like
CLM(R) FOR L 4 M= 4
CLM(R) FOR L -4 M= 4
Does the second line mean
CLM(R) FOR L 4 M= -4 ?
John Rundgren / KTH
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Thank you, Michael ! This will be useful too !
Nevertheless, we can not forget that, sometime ago, Prof.
Blahacommented that the Cache Memory is more important than the
clock for
WIEN2K (discarding extreme cases, of course).
All the best,
Luis
2013/9/12 Michael
yes
On Thu, 12 Sep 2013, John Rundgren wrote:
Dear WIEN2k team,
In case.clmsum and case.vcoul one finds designations like
CLM(R) FOR L 4 M= 4
CLM(R) FOR L -4 M= 4
Does the second line mean
CLM(R) FOR L 4 M= -4 ?
John Rundgren / KTH
No.
We expand the density in real spherical harmonics, which are linear
combinations ofY_44 +/- Y_4-4 and these two combinations are
labeled that way.
There are papers by Kurki-Suonio, or see the UG (lapw2).
On 09/12/2013 04:05 PM, John Rundgren wrote:
Dear WIEN2k team,
In
I will add that I have been told that with the latest Xeon (not sure
about i7), the memory speed can also matter.
One additional option, the one I now use, is to have a vendor put
together a small cluster for you. At least in the US this seems to be
competitive as they get a discount on the
Nice page, although of course what for wien2k matters is the performance
for lapack/blas calls for a diagonalization/matrix-matrix multiplication.
Anyway, you can see that
Intel Core i7-3930K @ 3.20GHz
is pretty high ranked and costs(560$) just a quarter of the top Intel
Xeon E5-2687W @
Dear All
I am facing problem when i am calculating the SCF for the compound of
Monoclinic symmetry having space group # 12 (C2/c) and this # space group is
different, which is B2/m in space group list.
So please some one help that what should i do with this type of structure.
I am waiting for
I think you have a typo and mean #12 (C2/m), as C2/c is #15.
You should be able to convert it with SETSTRU. The old post links below
might be insightful:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-January/018177.html
Should probably also note with that page that the high end AMD CPUs are
typically much cheaper, but they tend to have double the cores with
nearly the same power usage per core (so double the power) compared to
an i7 or xeon, at continuous operation this can lead to a painful power
bill,
Ah yes. I answered too fast.
On Thu, 12 Sep 2013, Peter Blaha wrote:
No.
We expand the density in real spherical harmonics, which are linear
combinations ofY_44 +/- Y_4-4 and these two combinations are labeled
that way.
There are papers by Kurki-Suonio, or see the UG (lapw2).
On
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