[Pw_forum] Error

[Paolo Giannozzi]

On Monday 28 July 2003 07:11, Sergei Lisenkov wrote:

>      G cutoff =15228.8379  (  78935 G-vectors)     FFT grid: (250, 25, 25)
>      G cutoff =14805.8146  (  75435 G-vectors)  smooth grid: (243, 25, 25)

with norm-conserving  PPs, you do not need different grids for
the smooth and the augmented charges (ecutrho=4*ecutwfc).
With ultrasoft PPs, it might be helpful to use ecutrho>4*ecutwfc,
but it makes little sense to use ecutwfc=35 Ry and ecutrho=4*36Ry.

With these grids, you cannot use more than 25 CPU

>      nbndx  =   544  nbnd   =   326  natomwfc =   544  npwx   =      95
>      nelec  =  544.00 nkb   =  1088  ngl    =     371

npwx = no more than 95 plane waves/processor? Looks weird
for a 544-electron system. You should verify your input data

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
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