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

Mon Jun 3 11:08:12 CEST 2024

Dear Maria,

I think that the error should disappear if you use the corresponding `ibrav` (plus the other associated parameters, like a,b,c,…), and NOT the more general ibrav=0.
There are several programs allowing you to get these parameters. For instance, `cell2ibrav.x` which comes with QE; but there are also other tools, e.g. in Python (I believe `qe_tools` or similar).

Hope this helps.

Best,
Lorenzo

********************************
Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

> Il giorno 3 giu 2024, alle ore 10:18, Maria Francisca Coelho Queirós <up201805084 at edu.fc.up.pt> ha scritto:
> 
> Dear QE Members,
> 
> I have been trying to calculate the U parameter for my system (Pr2O2SO4) using hp.x. However the calculation suddenly crashes and the error reported below comes up:
>    =--------------------------------------------=
>                  SOLVE THE LINEAR SYSTEM
>       =--------------------------------------------=
> 
>       atom #  1   q point #   1   iter #   1
> 
>      Pert. #  1: Fermi energy shift (Ry) =     9.3031E-01    -2.3327E-11
>      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
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
> 
> 
> I have already checked with an example of the LiCoO2 system and it worked, without any error problem.
> I attach the input files, and appreciate any help regarding this issue:
> &CONTROL
>   calculation = 'scf'
>   etot_conv_thr =   9.0000000000d-05
>   forc_conv_thr =   1.0000000000d-04
>   outdir = './tmp'
>   prefix = 'I_42m'
>   pseudo_dir = '/mnt/beegfs/users/mqueiros/workdir/praseodymium'
>   tprnfor = .true.
>   tstress = .true.
>   !verbosity = 'high'
> /
> &SYSTEM
>   degauss =   0.001
>   ecutwfc =   130
>   ecutrho =   780
>   ibrav = 0
>   nat = 9
>   nosym = .false.
>   nspin = 2
>   ntyp = 3
>   occupations = 'smearing'
>   smearing = 'mp'
>   !starting_magnetization(2) =   1.0000000000d-01
>   starting_magnetization(1) =   5.3846153846d-01
>   !starting_magnetization(3) =   1.0000000000d-01
> /
> &ELECTRONS
>   conv_thr =   1.8000000000d-12
>   electron_maxstep = 500
>   mixing_beta =   0.4
> /
> &ions
>    ion_dynamics = 'bfgs'
> !    !ion_dynamics='damp'
> /
> &CELL
>    !cell_dynamics='damp-w'
>    cell_dynamics='bfgs'
> /
> ATOMIC_SPECIES
> Pr     140.90765 Pr.pbe-spdfn-kjpaw_psl.1.0.0.UPF
> O      15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF
> S      32.065 S.pbe-n-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS crystal
> Pr            0.3263631214        0.3263631214        0.6527262428
> Pr            0.6736368786        0.6736368786        0.3472737572
> O             0.1444875385        0.7361229855        0.8806105240
> O             0.7361229855        0.1444875385        0.8806105240
> O             0.8555124615        0.8555124615        0.1193894760
> O             0.2638770145        0.2638770145        0.1193894760
> O             0.7500000000        0.2500000000        0.5000000000
> O             0.2500000000        0.7500000000        0.5000000000
> S             0.0000000000        0.0000000000        0.0000000000
> K_POINTS automatic
> 8 8 6 0 0 0
> 
> CELL_PARAMETERS (angstrom)
>    4.167827013  -0.000000000   0.000000000
>    -0.000000000   4.167827013   0.000000000
>    -2.083913507  -2.083913507   7.361906677
> HUBBARD (ortho-atomic)
> U Pr-4f 1.d-8
> 
> &inputhp
>    prefix = 'I_42m'
>    outdir = './tmp/'
>    iverbosity = 1
>    nq1 = 2, nq2 = 2, nq3 = 1
>    conv_thr_chi = 1.0d-3
>    dist_thr = 5.D-3
>    alpha_mix(1)=0.1
> /
> 
> I have already tried to define the values of nr1, nr2, nr3 since I read from past forum notices about problems regarding the dense FFT grids; however it did not solve the problem. I even attempted to change the pseudopotentials, also without successfull outcomes.
> I would kindly appreciate any assistance regarding this matter.
> 
> Best regards, 
> Francisca Queirós
> Department of Physics and Astronomy
> Faculty of Science, University of Porto, Portugal
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