<br><br><span class="gmail_quote"><br></span>
<div>Dear users,</div>
<div> </div>
<div>I run a scf calculation of (3,3)CNT, but the fermi energy is 0.652eV, can anyone give some suggestion? thanks</div>
<div>
<p>====================================================================================</p>
<p>&control<br>         calculation='scf',<br>         PSEUDO_DIR='./',<br>         prefix='33',<br>         forc_conv_thr=1.0D-4,<br>/<br>&SYSTEM<br>         ibrav = 0,<br>          celldm(1)= 
18.8972612499,<br>        nat = 12,<br>         ntyp = 1,<br>         ecutwfc = 40.0 ,<br>         nosym = .true. ,<br>         nbnd  = 48 ,<br>   occupations= 'smearing',degauss = 0.001</p>
<p>/<br>&electrons<br>        conv_thr    = 1.D-6,<br>        mixing_beta = 0.5D0,<br>/<br>CELL_PARAMETERS<br>     1.0    0.000000000    0.000000000<br>     0.000000000    1.0    0.000000000<br>     0.000000000    0.000000000
     0.245951<br>ATOMIC_SPECIES<br>    C    12.00000  C.pz-vbc.UPF<br>ATOMIC_POSITIONS (crystal)<br>C        0.625289967   0.669611155   0.250000000<br>C        0.487077242   0.709466388   0.250000000<br>C        0.291384631
    0.523168925   0.250000000<br>C        0.374710033   0.330388845   0.750000000<br>C        0.512922758   0.290533612   0.750000000<br>C        0.708615369   0.476831075   0.750000000<br>C        0.416429985   0.692001578
    0.750000000<br>C        0.675464001   0.616817067   0.750000000<br>C        0.312292454   0.592869751   0.750000000<br>C        0.583570015   0.307998422   0.250000000<br>C        0.324535999   0.383182933   0.250000000
 <br>C        0.687707546   0.407130249   0.250000000<br>K_POINTS automatic<br>1 1 11 0 0 0<br></p><br clear="all">==================================================<br>-- <br>Zhu Xi</div>
<div>University of Science and Technology of China.</div><br clear="all"><br>