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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