[Wien] what should be the best configuration of the system for DFT calculation of ceramics and polymers

2010-11-02 Thread 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 compact server there are several options. In fact now a days it is possible to have motherboard that supports 4 quadcore

[Wien] what should be the best configuration of the system for DFT calculation of ceramics and polymers

2010-11-02 Thread shamik chakrabarti
Dear Chandra, Thank you very much for your kind information. 2010/11/2 Chandra Bhanu Basak cbbasak at gmail.com 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...

[Wien] what should be the best configuration of the system for DFT calculation of ceramics and polymers

2010-11-02 Thread Peter Blaha
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

[Wien] what should be the best configuration of the system for DFT calculation of ceramics and polymers

2010-11-01 Thread shamik chakrabarti
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