Hi all, I am getting the following error from bands.x in QE 7.3.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine init_hubbard (1):
DFT+Hubbard calculation but Hubbard_l not set
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
I haven't been able to find this error mentioned else. From what I've gathered,
Hubbard_l is outmoded in version 7.0+, so I hope this isn't a potential
compatibility issue. bands.x, pw.x bands and pw.x scf input files provided
below.
bands.x input:
&bands
outdir='./outdir'
prefix='crsbr'
filband='bands.dat'
/
pw.x bands input:
&control
calculation = 'scf'
pseudo_dir = '/home/physics/lamberev/qe-7.3/pseudo'
restart_mode = 'from_scratch'
outdir = './outdir'
prefix = 'crsbr'
/
&system
a=4.76, b=3.507, c=7.947
angle1(1)=0, angle2(1)=0
ecutwfc=70, ecutrho=700
ibrav=8
input_dft='pbesol'
lspinorb=.TRUE., noncolin=.TRUE.
nat=6, ntyp=3
nbnd=62
occupations="smearing", smearing="fd", degauss=2e-03
constrained_magnetization = "atomic"
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 0.00000e+00
starting_magnetization(3) = 0.00000e+00
Hubbard_occ(1,1) = 4.0
/
&electrons
conv_thr = 1.00000e-05
diago_david_ndim = 5
diagonalization = "ppcg"
electron_maxstep = 150
mixing_beta = 1.00000e-01
mixing_mode = "TF"
mixing_ndim = 10
startingpot = "atomic"
startingwfc = "atomic+random"
/
k_points automatic
11 9 4 0 0 0
atomic_species
Cr3+ 51.99610 Cr.rel-pbesol-spn-kjpaw_psl.1.0.0.UPF
S2- 32.06600 S.rel-pbesol-n-kjpaw_psl.1.0.0.UPF
Br1- 79.90400 Br.rel-pbesol-n-kjpaw_psl.1.0.0.UPF
atomic_positions crystal
Cr3+ 0.250000 0.750000 0.8844670304
Cr3+ 0.750000 0.250000 0.1139922752
S2- 0.250000 0.250000 0.0815166656
S2- 0.750000 0.750000 0.9167019400
Br1- 0.250000 0.250000 0.6645756978
Br1- 0.750000 0.750000 0.3338473908
hubbard (ortho-atomic)
U Cr3+-3d 3.0
pw.x scf input:
&control
calculation = 'scf'
pseudo_dir = '/home/physics/lamberev/qe-7.3/pseudo'
restart_mode = 'from_scratch'
outdir = './outdir'
prefix = 'crsbr'
/
&system
a=4.76, b=3.507, c=7.947
angle1(1)=0, angle2(1)=0
ecutwfc=70, ecutrho=700
ibrav=8
input_dft='pbesol'
lspinorb=.TRUE., noncolin=.TRUE.
nat=6, ntyp=3
nbnd=62
occupations="smearing", smearing="fd", degauss=2e-03
constrained_magnetization = "atomic"
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 0.00000e+00
starting_magnetization(3) = 0.00000e+00
Hubbard_occ(1,1) = 4.0
/
&electrons
conv_thr = 1.00000e-05
diago_david_ndim = 5
diagonalization = "ppcg"
electron_maxstep = 150
mixing_beta = 1.00000e-01
mixing_mode = "TF"
mixing_ndim = 10
startingpot = "atomic"
startingwfc = "atomic+random"
/
k_points automatic
11 9 4 0 0 0
atomic_species
Cr3+ 51.99610 Cr.rel-pbesol-spn-kjpaw_psl.1.0.0.UPF
S2- 32.06600 S.rel-pbesol-n-kjpaw_psl.1.0.0.UPF
Br1- 79.90400 Br.rel-pbesol-n-kjpaw_psl.1.0.0.UPF
atomic_positions crystal
Cr3+ 0.250000 0.750000 0.8844670304
Cr3+ 0.750000 0.250000 0.1139922752
S2- 0.250000 0.250000 0.0815166656
S2- 0.750000 0.750000 0.9167019400
Br1- 0.250000 0.250000 0.6645756978
Br1- 0.750000 0.750000 0.3338473908
hubbard (ortho-atomic)
U Cr3+-3d 3.0
I appreciate any assistance in advance.
Evan Lambertson
Graduate Student
Oregon State University Physics Department
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