Re: [QE-users] Error in Hubbard calculations
HUBBARD {ortho-atomic}
U Sn-2p 0.5
I guess you should target 5p orbitals, not 2p. Nomenclature can vary
between files (and different codes used to generate them), but you can
always check in the UPF files what the valence orbitals have been called.
hth
Regards
Priyanka
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[QE-users] Error in Hubbard calculations
Dear Quantum espresso users
I am using Quantum espresso version 7.2 installed with libxc. I am running
scf calculation with Hubbard and getting the error
"from determine_hubbard_occ : error # 1
Mismatch between the requested and available manifolds"
My input file is:
calculation = 'scf'
etot_conv_thr = 4.00d-04
forc_conv_thr = 1.00d-04
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
degauss = 1.4699723600d-02
ecutrho = 4.80d+02
ecutwfc = 6.00d+01
ibrav = 0
nat = 40
nosym = .false.
nspin = 2
ntyp = 3
occupations = 'smearing'
smearing = 'mv'
starting_magnetization(1) = 1.00d-01
starting_magnetization(2) = 1.00d-01
starting_magnetization(3) = 1.00d-01
/
conv_thr = 1.00d-05
electron_maxstep = 300
mixing_beta = 4.00d-01
/
ATOMIC_SPECIES
Cs 132.9054519 cs_pbesol_v1.uspp.F.UPF
I 126.90447 I.pbesol-n-kjpaw_psl.0.2.UPF
Sn 118.71 sn_pbesol_v1.4.uspp.F.UPF
ATOMIC_POSITIONS crystal
Cs 0.00 0.00 0.00
Cs 0.492674 0.00 0.492674
Cs 0.00 0.492674 0.492674
Cs 0.492674 0.492674 0.00
Sn 0.492674 0.492674 0.492674
Sn 0.00 0.492674 0.00
Sn 0.492674 0.00 0.00
Sn 0.00 0.00 0.492674
I0.9440985715 0.4638192992 0.2400396402
I0.0558998820 0.5361791543 0.7599588132
I0.5558991494 0.5361791543 0.7400388263
I0.4440993041 0.4638192992 0.2599596272
I0.0558998820 0.9638184852 0.2599596272
I0.9440985715 0.0361799683 0.7400388263
I0.4440993041 0.0361799683 0.7599588132
I0.5558991494 0.9638184852 0.2400396402
I0.2400396402 0.9440985715 0.4638192992
I0.7599588132 0.0558998820 0.5361791543
I0.7400388263 0.5558991494 0.5361791543
I0.2599596272 0.4440993041 0.4638192992
I0.2599596272 0.0558998820 0.9638184852
I0.7400388263 0.9440985715 0.0361799683
I0.7599588132 0.4440993041 0.0361799683
I0.2400396402 0.5558991494 0.9638184852
I0.4638192992 0.2400396402 0.9440985715
I0.5361791543 0.7599588132 0.0558998820
I0.5361791543 0.7400388263 0.5558991494
I0.4638192992 0.2599596272 0.4440993041
I0.9638184852 0.2599596272 0.0558998820
I0.0361799683 0.7400388263 0.9440985715
I0.0361799683 0.7599588132 0.4440993041
I0.9638184852 0.2400396402 0.5558991494
I0.2428896667 0.2428896667 0.2428896667
I0.7571088682 0.7571088682 0.7571088682
I0.2571096007 0.7571088682 0.742527
I0.742527 0.2428896667 0.2571096007
I0.7571088682 0.742527 0.2571096007
I0.2428896667 0.2571096007 0.742527
I0.742527 0.2571096007 0.7571088682
I0.2571096007 0.742527 0.2428896667
K_POINTS automatic
3 3 3 0 0 0
CELL_PARAMETERS angstrom
12.285500 0.00 0.00
0.00 12.285500 0.00
0.00 0.00 12.285500
HUBBARD {ortho-atomic}
U Sn-2p 0.5
Regards
Priyanka
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people and expresses its concerns about the devastating
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