For intermediate sizes I tend to use the Baldereschi point ¼ ¼ ¼ and nosym .true. - unhortodox, breaks symmetry, wfc are complex, but almost as accurate as 2 2 2 1 1 1 at ¼ of the cost.
nicola Sent from a tiny keyboard... Contact info: http://theossrv1.epfl.ch/Main/Contact > On 15 Sep 2022, at 23:48, naval singh via users > <users@lists.quantum-espresso.org> wrote: > > > Dear all, > i have been using quantum espresso for some time and using k points i came > across a paper where a researcher used gamma points calculation owing to the > size of the cell, i wanted to know when should one use the gamma k points > caclculations > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
