On Monday, August 03, 2015 07:29:56 PM Amir wrote: > When we run a calculation in VASP, it makes WAVECAR and CHGCAR files that > can be used as input file for further calculations, for example, if we want > to increase the number of k points or increase the cut off energy. It is > also very useful, especially, if you want to continue a relaxation without > doing the first loop of self-consistent calculation since we already have > the charge density for the initial structure. Is there such thing in QE?
Dear amir, You've chosen the worst possible way to describe what you need: Analogy to the internal features of an extremely expensive competing code. In pw.x there is normally no way to restart a calculation with a different cutoff, however if the code finds an existing charge density file when restarting, it will use it. You may also look at calculation="nscf" or calculation="bands". kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
