Dear WIEN users
I am doing the total energy calculation for H02O3
The space group is206? and the lattice parameter is 10.63 A?
The energy? is not converging even after 90 iteration
I used different exchange correlation? and also different mixing
I also tried spin polarized calculation also
processors
without mpi.
Am 15.02.2011 08:09, schrieb Rajagopalan Mathrubutham:
Dear Dr .Blaha,
Greeting from Rajagopalan Chennai India I have a qurrey We have
purchased a quad core machine with the following configuration
43GT Intel mother board
CPU 2.63 GHz
Ram 8 GB
Hard disk drive 500GB
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