Dear All users,<br> <br> 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.<br>
To confirm I use it correctly I had calculate the band structure of diamond, and this time I was right.<br> Any comment would be helpful.<br><br>Here is the input for scf run<br> &control<br> calculation = 'scf'<br>
restart_mode='from_scratch'<br> prefix='C',<br> pseudo_dir = '/Quantum-Espresso/espresso-4.0.3/pseudo/',<br> outdir='/tmp/'<br> /<br> &system<br> ibrav=4,<br> celldm(1)=2.4434,<br>
celldm(3)=8.0,<br> nat=2,<br> ntyp=1,<br> ecutwfc = 40.0,<br> ecutrho = 400.0,<br> occupations = 'smearing',<br> degauss = 0.03,<br> /<br> &electrons<br> mixing_beta = 0.5<br> conv_thr = 1.0d-9<br>
/<br>ATOMIC_SPECIES<br>C 12.0 C.pbe-rrkjus.UPF<br>ATOMIC_POSITIONS {crystal}<br> C 0.0000000 0.0000000 0.0000000<br> C 0.3333333 0.6666666 0.0000000<br>K_POINTS {automatic}<br>8 8 1 0 0 0<br><br>