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

[Iurii TIMROV]

Dear Bhamu,


> found fractional translation not compatible with FFT grid


Maybe changing nr1, nr2, nr3 and nr1s, nr2s, nr3s could help?


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
Sent: Tuesday, November 16, 2021 9:26:31 AM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] FFT grid error with DFT+U+V

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<mailto: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<http://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<http://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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