[QE-developers] A problem about hse functional

[Paolo Giannozzi]

On Sun, Apr 15, 2018 at 2:53 PM, Shuyang Yang <shuyang1 at andrew.cmu.edu>
wrote:


> Error in routine mp_start_bands (1):
>      n. of band groups  must be equal to parent_nproc if 3D-FFTs are used.
> To remove that restriction, recompile without __USE_3D_FFT flag.
>

> How can I fix this ?
>

it looks like you have compiled with flag -D__USE_3D_FFT flag, that works
only if you have one band per processor. So you should follow what it says:
either recompile without that flag,or use a single band per processor

Paolo


Thanks so much !
>
> Best,
> Sunny
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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