[QE-users] Error during calculation U parameter with hp.x

[Paolo Giannozzi]

It's a known (to me at least) and recurring problem: the code finds a
symmetry that sends a crystal axis into another. If the grid has not the
same size along the two axis, real-space symmetrization will not work. It
may happen when ibrav=0 and crystal axis are given in input (a recipe for
disaster in the presence of symmetry)

Paolo

On Thu, Feb 17, 2022 at 10:44 AM Iurii TIMROV via users <
users at lists.quantum-espresso.org> wrote:

> The problem comes from the routine scale_sym_ops in PW/src. You have 12
> symmetry operations and the dense FFT dimensions are 50, 50, 90. So for
> some symmetry operations there is a problem, e.g. for isym=2 the condition:
>
> MOD( s(3,1,isym)*nr1, nr3) /= 0
>
> is not satisfied because you have nr1=50, nr3=90, and s(3,1,isym)=1, and
> therefore
>
> MOD( s(3,1,isym)*nr1, nr3) = MOD(50,90) = 50 /= 0
>
> Not sure how it is supposed to function. Maybe Paolo can help to
> understand since he wrote this routine a couple of years ago.
>
>
> My initial guess was to try and optimize (better) the structure before
> using HP, but after the analysis above I am no longer sure that this can
> help.
>
>
> 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
> Antonio Pancho Ramirez <antoniopr1994 at hotmail.com>
> *Sent:* Wednesday, February 16, 2022 5:03:16 PM
> *To:* users at lists.quantum-espresso.org
> *Subject:* [QE-users] Error during calculation U parameter with hp.x
>
> Dear Members,
>
>  I have been trying to calculate the U parameter for my system (CoO2)
> using hp.x. However the calculation is stopped and appers the next error.
>
> =--------------------------------------------=
>              START SOLVING THE LINEAR SYSTEM
>       =--------------------------------------------=
>
>       atom #  1   q point #   1   iter #   1
>
>      Pert. #  1: Fermi energy shift (Ry) =     7.2549E-01    -2.2220E-12
>      Message from routine scale_sym_ops:
>      found rotation not compatible with FFT grid
>      Message from routine scale_sym_ops:
>      found rotation not compatible with FFT grid
>      Message from routine scale_sym_ops:
>      found rotation not compatible with FFT grid
>      Message from routine scale_sym_ops:
>      found rotation not compatible with FFT grid
>      Message from routine scale_sym_ops:
>      found rotation not compatible with FFT grid
>      Message from routine scale_sym_ops:
>      found rotation not compatible with FFT grid
>      Message from routine scale_sym_ops:
>      found rotation not compatible with FFT grid
>      Message from routine scale_sym_ops:
>      found rotation not compatible with FFT grid
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine scale_sym_ops (8):
>      incompatible FFT grid
>
> I have already checked the example with FeO present in QE summer school
> and it is works. It means my version of QE works (I am using QE 7.0).
>
> I have attached the input files:
>
> &CONTROL
>   calculation = 'scf'
>   prefix = 'CoO_U'
>   outdir='tmp',
>   pseudo_dir = '.',
>   tprnfor = .true.
>
>   verbosity = 'high'
> /
> &SYSTEM
>   ecutrho = 800
>   ecutwfc = 70
>   ibrav = 0
>   nat = 3
>   ntyp = 2
>   occupations='smearing', smearing='gauss', degauss=0.015,
>   nspin=2
>   starting_magnetization(1) = 0.1
>   lda_plus_u = .true.,
>   lda_plus_u_kind = 0,
>   U_projection_type = 'ortho-atomic',
>   Hubbard_U(1) = 1.d-8
>   vdw_corr='grimme-d3'
>
> /
> &ELECTRONS
>     diagonalization='david'
>     mixing_mode = 'local-TF'
>     mixing_beta = 0.7
>     conv_thr =  1.0d-10
> /
> ATOMIC_SPECIES
> Co  58.933194 co_pbesol_v1.2.uspp.F.UPF
> O   15.999    O.pbesol-n-kjpaw_psl.0.1.UPF
> CELL_PARAMETERS angstrom
>       2.8413505554       0.0000000000       0.0000000000
>       1.4206751885       2.4606823642       0.0000000000
>       1.4206754552       0.8202267469       4.7143528794
> ATOMIC_POSITIONS crystal
> Co           0.0000000000       0.0000000000       0.0000000000
> O            0.7396634820       0.7396634820       0.7810095550
> O            0.2603365180       0.2603365180       0.2189904750
> K_POINTS automatic
> 6 6 6 0 0 0
>
> and the hp file
>
> &inputhp
>    prefix = 'CoO_U'
>    outdir = 'tmp'
>    nq1 = 1, nq2 = 1, nq3 = 1
> /
>
> I would like to kindly request your assistance.
>
>
> Best regards,
> MSc William Pancho
> Deparment of Materials Science
> Bauman State University of Moscow, Russia, 105005
> +7 9776217432
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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