On 04/08/2014 03:26 PM, ??? wrote: > Sorry to disturb but i have another question: > when testing AUSURF112 using QE_CPU 5.0.2, > it stopped less than 10 min. > because in input file : electron_maxstep = 2 > so after 2 scf iter, it stopped. > but checking the output i found that it says after 2 iter ,convergence > NOT ACHIEVED > then i am wondering since convergence not achieved, how can i > guarantee its correctness? >
Dear ???, you cannot. If you want a correct result you must converge it. best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www-int.impmc.upmc.fr/~paulatto/ 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
