[Pw_forum] IBM JS20 pw tests problems
Lazaro Calderin
calderin at physics.queensu.ca
Fri Nov 21 21:03:57 CET 2008
Hi Axel and Paolo,
As you said most of the discrepancies are acceptable but these two bother
me :
Checking metaGGA...discrepancy in total energy detected
discrepancy in force detected
Reference: 0.2336, You got: 0.2338
Error= .0002
Checking noncolin-constrain_atomic...discrepancy in total energy detected
Reference: -55.690313, You got: -55.687460
Error= .002853
Thanks, L.
--
Lazaro Calderin
Department of Physics
Queen's University
Kingston, Ontario K7L 3N6, Canada
+1 613 533 6000 ext 74811
calderin at physics.queensu.ca
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