[QE-users] Hubbard_l not set in init_hubbard (1) from bands.x

[Lambertson, Evan]

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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