Sir I just want to know whether,what I have got , is right or not Because in Ey , it is quite different .
On 5 Apr 2017 5:57 p.m., "Lorenzo Paulatto" <[email protected]> wrote: On Wednesday, 5 April 2017 12:45:05 CEST VineetKumar Pandey wrote: > in the output file of ph.x executable, there is given effective charges > calculated by different methods (1. through force per unit electric field, > 2. through polarisation per unit cell ). and both are different. which one > is reasonably good? One is as good as the other, if you need more precision you have to increase the convergence parameters, more likely the k-points and the cutoff. 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
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