[QE-users] FFT grid error with DFT+U+V

[Dr. K. C. Bhamu]

With ibrav=0 I dont see any error so far.
Earlier, I used ibrav=1 and celldm(1)= xyz.

Regards
Bhamu

On Tue, Nov 16, 2021 at 10:23 AM Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
wrote:

> Dear QE Users,
> I am trying to run DFT+U+V using hp.x for magnetite (Fe3O4) structure
> using QE_6.7 which is compiled using "MPIF90=mpiifort F90=mpiifort
> F77=mpiifort CC=mpiicc --disable-openmp --enable-parallel
> --with-scalapack=intel".
>
> My hp.x command is:
> srun $home/qe67/bin/hp.x   < FO.hp.in > FO.hp.out.  I am using 20 cores
> for this job.
>
> For the hp.x run, I am getting the below error (listed in between ==
> ...===):
> =====================================
>      Error in routine scale_sym_ops (6):
>      incompatible FFT grid
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
>      Message from routine scale_sym_ops:
>      found fractional translation not compatible with FFT grid
> =================================
>
> FFT grid information from the *out files is as below:
>
> FO.hp.out:     Dense  grid:   352839 G-vectors     FFT dimensions: (  90,
>  90,  90)
> FO.hp.out:     Smooth grid:    67715 G-vectors     FFT dimensions: (  54,
>  54,  54)
> FO.hp.out:     G cutoff = 1922.9437  (  17645 G-vectors)     FFT grid: (
> 90, 90, 90)
> FO.hp.out:     incompatible FFT grid
> FO.hp.out:     found fractional translation not compatible with FFT grid
> FO.hp.out:     incompatible FFT grid
>
> FO.scf.out:     Dense  grid:   352839 G-vectors     FFT dimensions: (  90,
>  90,  90)
> FO.scf.out:     Smooth grid:    67715 G-vectors     FFT dimensions: (  54,
>  54,  54)
>
> Could you tell me how can I remove this error?
>
> Please let me know if I need to provide some additional information. The
> QE input file is provided in my previous email.
> My hp.in file is:
>  &inputhp
>    prefix = 'pwscf',
>    outdir = './tmp/',
>    nq1 = 2, nq2 = 2, nq3 = 2,
>    conv_thr_chi = 1.0d-8,
>    iverbosity = 2
> /
>
>
> Regards
> Bhamu
>
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