On Jun 3, 2011, at 21:33 , swapnil chandratre wrote: > 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
http://www.quantum-espresso.org/user_guide/user_guide.html Item 11.1.0.24 --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
