[Pw_forum] wrong graphite band structure

[潘登]

Dear All users,

    I was about to calculate the graphite and I get a band structure which
is inconsist with other calculation by VASP. I already have checked the
K-points in BZ, the crystal structure by XCRYSDEN. And I still did not get a
correct band.
   To confirm I use it correctly I had calculate the band structure of
diamond, and this time I was right.
   Any comment would be helpful.

Here is the input for scf run
 &control
     calculation = 'scf'
     restart_mode='from_scratch'
     prefix='C',
     pseudo_dir = '/Quantum-Espresso/espresso-4.0.3/pseudo/',
     outdir='/tmp/'
 /
 &system
     ibrav=4,
     celldm(1)=2.4434,
     celldm(3)=8.0,
     nat=2,
     ntyp=1,
     ecutwfc = 40.0,
     ecutrho = 400.0,
     occupations = 'smearing',
     degauss = 0.03,
 /
 &electrons
     mixing_beta = 0.5
     conv_thr =  1.0d-9
 /
ATOMIC_SPECIES
C 12.0 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
 C  0.0000000 0.0000000 0.0000000
 C  0.3333333 0.6666666 0.0000000
K_POINTS {automatic}
8 8 1 0 0 0
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