Dear Peter Blaha Sir and wien2k users,
We want to do DFT
calculation by wien2k for around *250 atoms/super cell* and we *also want to
do simulation of polymer through* *material studio*. My question is what
should be the best possible config
Dear Shamik,
For 250 atoms a single server may not be a good idea. Specially for polymer
where low Z elements are there... meaning higher energy cut-off...
However, for compact server there are several options. In fact now a days it
is possible to have motherboard that supports 4 quadcore process
Dear Chandra,
Thank you very much for your kind information.
2010/11/2 Chandra Bhanu Basak
> Dear Shamik,
>
> For 250 atoms a single server may not be a good idea. Specially for polymer
> where low Z elements are there... meaning higher energy cut-off...
>
> However, for com
Fewer faster cores are better than more slower ones.
Unless the new AMD processors are very different from previous ones (I
don't know these 12 core cpus), I'd go for Intel Xeons (6 cores).
More important than the number of cores is the memory. Try to get
sufficient RAM (eg. 48 GB)
And: you wil
Dear Peter Blaha Sir,
Thank you very much for your reply. Sir, I
have a question:: whether wien2k has been tested for Intel Xeon (6 cores) as
it has been tested for Intel Xeon quad cores?.Thanking you,
with best regards,
Shamik Chakrabarti
On Tue, Nov 2, 2010 at
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