[QE-users] Hubbard Parameters Calculation
Victor Odari
vodari at mmust.ac.ke
Tue Apr 18 09:04:26 CEST 2023
Hi,
I am running a DFT+U calculation using the input file below and the Hubbard
Card has been ignored. Is there anything wrong with my file that I haven't
noticed or QE 6.5 does not implement the HP calculation as described?
Please help.
Warning: card HUBBARD {ORTHO-ATOMIC} ignored
Warning: card U CO1-3D 0.0001 ignored
Warning: card U CO2-3D 0.0001 ignored
&control
calculation='scf'
restart_mode='from_scratch',
prefix='CoO'
pseudo_dir = './pseudo'
outdir='./'
verbosity='high'
/
&system
ibrav = 0,
celldm(1) = 8.00,
nat = 4,
ntyp = 3,
ecutwfc = 35.0
ecutrho = 280.0
nspin = 2
starting_magnetization(1) = 0.5,
starting_magnetization(2) = -0.5,
occupations = 'smearing',
smearing = 'mv',
degauss = 0.02
/
&electrons
conv_thr = 1.d-10
/
ATOMIC_SPECIES
Co1 58.933194 Co.pbesol-spn-kjpaw_psl.0.3.1.UPF
Co2 58.933194 Co.pbesol-spn-kjpaw_psl.0.3.1.UPF
O 15.999 O.pbesol-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Co1 0.00000000 0.00000000 0.00000000
Co2 0.50000000 0.50000000 0.50000000
O 0.25000000 0.25000000 0.25000000
O 0.75000000 0.75000000 0.75000000
CELL_PARAMETERS {alat}
0.570726115 0.570726115 1.031099100
0.570726115 1.031099100 0.570726115
1.031099100 0.570726115 0.570726115
K_POINTS {automatic}
3 3 3 0 0 0
HUBBARD {ortho-atomic}
U Co1-3d 0.0001
U Co2-3d 0.0001
Regards,
Victor
*-----------------------------------------------------------------------------------------------------------------------------------------------*
*Benjamin Victor Odari, PhD*
*Solar Energy Materials Research*
*Department of Physics*
*Masinde Muliro University of Science and Technology*
*P.O Box 190 - 50100*
*KAKAMEGA*
*KENYA*
*+254 723 927 357*
*+254 753 927 310*
*vodari at mmust.ac.ke <vodari at mmust.ac.ke> *
*odarivyc at gmail.com <odarivyc at gmail.com> *
*http://www.mrsk.or.ke/ <http://www.mrsk.or.ke/>*
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