Dear all
I am trying to calculate metallic oxide(CoO). However, I have some puzzle in
writing vcrelax.in file.
As the experience shows that CoO is insulator, my vcrelax.in file is showed in
the following lines, I calculate it as insulator
&control
calculation='vc-relax'
restart_mode='from_scratch',
prefix='CoO'
pseudo_dir = '../../files/pseudo'
outdir='./tmp'
verbosity='high'
etot_conv_thr = 1.0D-4
forc_conv_thr = 1.0D-3
/
&system
ibrav = 0,
celldm(1) = 8.00,
nat = 4,
ntyp = 3,
ecutwfc = 50.0
ecutrho = 400.0
nspin = 2
tot_magnetization=0.00
occupations = 'fixed',
nbnd = 28
/
&electrons
conv_thr = 1.d-10
startingwfc ='file'
startingpot ='file'
/
&ions
ion_dynamics = 'bfgs'
/
&cell
cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Co1 58.933194 co_pbesol_v1.2.uspp.F.UPF
Co2 58.933194 co_pbesol_v1.2.uspp.F.UPF
O 15.999 O.pbesol-n-kjpaw_psl.0.1.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}
6 6 6 0 0 0
HUBBARD {ortho-atomic}
U Co1-3d 6.7553
U Co2-3d 6.7553
however, the outfile shows that
highest occupied, lowest unoccupied level (ev): 14.3247 13.7975
I am puzzled, what happened, why is homo higher than lumo? is my calculation
correect? Or should I regard the system as matel when calculate varelax?
Thank you very much_______________________________________________
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