Hi everyone, I was reading through the items fixed in the new version of Quantum Espresso (5.0.x) and I came across the following line for the PW91 bug.
* VERY NASTY bug: exchange-correlation keyword 'PW91' was incorrectly interpreted (PZ LDA instead of PW) in all 4.3.x versions I assume this hasn't been corrected in the 4.3.x versions that are available on the web. Also, is there anything in the output file that gives us a clue that this error occurs (other than doing a direct comparison with version 5). It looks like the output file just prints the pseudopotential details read in from the pseudopotential file. Thanks, Derek -- ################################ Derek Stewart, Ph. D. Senior Research Associate http://sites.google.com/site/dft4nano/ 250 Duffield Hall Cornell Nanoscale Facility (CNF) Ithaca, NY 14853 stewart (at) cnf.cornell.edu (607) 255-2856