[Pw_forum] c_bands : error

swapnil chandratre swapnil.chandratre at gmail.com
Fri Jun 3 21:33:50 CEST 2011


I run scf calculation on a structure, the results converge in 52 iterations
but 1 iteration has 1 *c_bands error* (24th iteration) of 1 eigen value,
does this mean the entire calculation is not reliable or can this one
iteration error be overlooked?

Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
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