[Pw_forum] IBM JS20 pw tests problems

Lazaro Calderin calderin at physics.queensu.ca
Mon Nov 24 17:44:10 CET 2008


>> Checking
>> noncolin-constrain_atomicnoncolin-constrain_atomic...discrepancy in
>> total energy detected
>> Reference:   -55.690313, You got:   -55.687460
>
> this is not so small. Noncolinear calculations with constraints are
> also rather nasty. Please have a look at the differences between
> noncolin-constrain_atomic.out and noncolin-constrain_atomic.ref
> and report suspicious differences

Well .. the most suspicious difference seems to be in the fft grids:



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