[Pw_forum] energy of 33CNT

[Zhu Xi]

Dear users,

I run a scf calculation of (3,3)CNT, but the fermi energy is 0.652eV, can
anyone give some suggestion? thanks

====================================================================================

&control
         calculation='scf',
         PSEUDO_DIR='./',
         prefix='33',
         forc_conv_thr=1.0D-4,
/
&SYSTEM
         ibrav = 0,
          celldm(1)= 18.8972612499,
        nat = 12,
         ntyp = 1,
         ecutwfc = 40.0 ,
         nosym = .true. ,
         nbnd  = 48 ,
   occupations= 'smearing',degauss = 0.001

/
&electrons
        conv_thr    = 1.D-6,
        mixing_beta = 0.5D0,
/
CELL_PARAMETERS
     1.0    0.000000000    0.000000000
     0.000000000    1.0    0.000000000
     0.000000000    0.000000000     0.245951
ATOMIC_SPECIES
    C    12.00000  C.pz-vbc.UPF
ATOMIC_POSITIONS (crystal)
C        0.625289967   0.669611155   0.250000000
C        0.487077242   0.709466388   0.250000000
C        0.291384631    0.523168925   0.250000000
C        0.374710033   0.330388845   0.750000000
C        0.512922758   0.290533612   0.750000000
C        0.708615369   0.476831075   0.750000000
C        0.416429985   0.692001578    0.750000000
C        0.675464001   0.616817067   0.750000000
C        0.312292454   0.592869751   0.750000000
C        0.583570015   0.307998422   0.250000000
C        0.324535999   0.383182933   0.250000000
C        0.687707546   0.407130249   0.250000000
K_POINTS automatic
1 1 11 0 0 0

==================================================
-- 
Zhu Xi
University of Science and Technology of China.
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