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:
&CONTROL
calculation = 'scf'
etot_conv_thr = 4.0000000000d-04
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 4.8000000000d+02
ecutwfc = 6.0000000000d+01
ibrav = 0
nat = 40
nosym = .false.
nspin = 2
ntyp = 3
occupations = 'smearing'
smearing = 'mv'
starting_magnetization(1) = 1.0000000000d-01
starting_magnetization(2) = 1.0000000000d-01
starting_magnetization(3) = 1.0000000000d-01
/
&ELECTRONS
conv_thr = 1.0000000000d-05
electron_maxstep = 300
mixing_beta = 4.0000000000d-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 0.0000000000 0.0000000000 0.0000000000
Cs 0.4999992674 0.0000000000 0.4999992674
Cs 0.0000000000 0.4999992674 0.4999992674
Cs 0.4999992674 0.4999992674 0.0000000000
Sn 0.4999992674 0.4999992674 0.4999992674
Sn 0.0000000000 0.4999992674 0.0000000000
Sn 0.4999992674 0.0000000000 0.0000000000
Sn 0.0000000000 0.0000000000 0.4999992674
I 0.9440985715 0.4638192992 0.2400396402
I 0.0558998820 0.5361791543 0.7599588132
I 0.5558991494 0.5361791543 0.7400388263
I 0.4440993041 0.4638192992 0.2599596272
I 0.0558998820 0.9638184852 0.2599596272
I 0.9440985715 0.0361799683 0.7400388263
I 0.4440993041 0.0361799683 0.7599588132
I 0.5558991494 0.9638184852 0.2400396402
I 0.2400396402 0.9440985715 0.4638192992
I 0.7599588132 0.0558998820 0.5361791543
I 0.7400388263 0.5558991494 0.5361791543
I 0.2599596272 0.4440993041 0.4638192992
I 0.2599596272 0.0558998820 0.9638184852
I 0.7400388263 0.9440985715 0.0361799683
I 0.7599588132 0.4440993041 0.0361799683
I 0.2400396402 0.5558991494 0.9638184852
I 0.4638192992 0.2400396402 0.9440985715
I 0.5361791543 0.7599588132 0.0558998820
I 0.5361791543 0.7400388263 0.5558991494
I 0.4638192992 0.2599596272 0.4440993041
I 0.9638184852 0.2599596272 0.0558998820
I 0.0361799683 0.7400388263 0.9440985715
I 0.0361799683 0.7599588132 0.4440993041
I 0.9638184852 0.2400396402 0.5558991494
I 0.2428896667 0.2428896667 0.2428896667
I 0.7571088682 0.7571088682 0.7571088682
I 0.2571096007 0.7571088682 0.7428888527
I 0.7428888527 0.2428896667 0.2571096007
I 0.7571088682 0.7428888527 0.2571096007
I 0.2428896667 0.2571096007 0.7428888527
I 0.7428888527 0.2571096007 0.7571088682
I 0.2571096007 0.7428888527 0.2428896667
K_POINTS automatic
3 3 3 0 0 0
CELL_PARAMETERS angstrom
12.2855000000 0.0000000000 0.0000000000
0.0000000000 12.2855000000 0.0000000000
0.0000000000 0.0000000000 12.2855000000
HUBBARD {ortho-atomic}
U Sn-2p 0.5
Regards
Priyanka
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