Hi all,
I am trying to optimise pb3 with LSORBIT=true and PAW potentials. The calculation stops after finishing the first ionic step.
what might be the problem.
I will send the files if required otherwise
thanx in advance,
rajesh
LSORBIT=True
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rajeshc
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LSORBIT=True
Last edited by rajeshc on Tue Aug 14, 2007 3:43 pm, edited 1 time in total.
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admin
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LSORBIT=True
yes, please. if you set NSW, IBRION, and all the other ionic relaxation parameters correctly, the calculation should continue, unless all forces and stress tensors are 0 (or smaller than the required convergence limit)
Last edited by admin on Thu Aug 16, 2007 9:35 am, edited 1 time in total.