[Pw_forum] scf run error
Lorenzo Paulatto
lorenzo.paulatto at impmc.upmc.fr
Sat Mar 12 15:41:16 CET 2016
Dear Sushant,
all the pseudopotential you use must be built with the same density functional
(pw91, pz, pbe, blyp, etc). The functional is written at the beginning of the
pseudopotential file, and usually it is also part of the file name
--
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
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