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

[Iurii TIMROV]

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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