[Pw_forum] IBM JS20 pw tests problems

[Lazaro Calderin]

>> 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:

>From .out
<      G cutoff =  137.8834  (   3367 G-vectors)     FFT grid: ( 22, 22, 22)
<      G cutoff =   68.9417  (   1205 G-vectors)  smooth grid: ( 16, 16, 16)
---
>From .ref
>      G cutoff =  137.8834  (   3367 G-vectors)     FFT grid: ( 24, 24, 24)
>      G cutoff =   68.9417  (   1205 G-vectors)  smooth grid: ( 15, 15, 15)

Lazaro

-- 
Lazaro Calderin
Department of Physics
Queen's University
Kingston, Ontario K7L 3N6, Canada
+1 613 533 6000 ext 74811
calderin at physics.queensu.ca