On 16/08/17 18:36, Sunetra Das wrote: > those equation fitting match the given experimental value, not even > close.
Dear Sunetra, Is your structure satisfactory? Can you reproduce the experimental geometry and volume? If not, you won't be ablt to get a good bulk modulus. If yes, try increasing the ecutwfc quite a bit, or run your calculations at constant number of plane waves, which if I remember correctly means changing ecutwfc ~ alat^-2 hth -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 442 79822 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
