[QE-users] puzzle on homo higher than lumo

wangzongyi at mail.ustc.edu.cn wangzongyi at mail.ustc.edu.cn
Sat Mar 9 03:38:13 CET 2024


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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