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</style></head><body style='font-family: Helvetica, Arial, sans-serif; font-size: 13px; '><div>Dear All,</div><br><div>I am calculating with QUANTUM ESPRESSO the BANDSTRUCTURE of Silicon with HYBRID FUNCTIONAL HSE.</div><br><div>My calculation contains 3 steps:</div><br><div>1: pw.x <span style="white-space:pre"> </span>< si.scf.in <span style="white-space:pre"> </span>> si.scf.out</div><div>2: pw.x <span style="white-space:pre"> </span>< si.scf_instead_bands.in <span style="white-space:pre"> </span>> si.scf_instead_bands.out</div><div>3: bands.x <span style="white-space:pre"> </span>< bands.in <span style="white-space:pre"> </span>> bands.out</div><br><div>to 1: I am using an explicit kpoint list with a correspoinding qpoint grid</div><div> all kpoints (12 12 12 mesh )are equal weighted with 1 (which provides the weight 2/(12**3) )</div><div>#######################################################</div><div><div>&control</div><div> calculation = 'scf'</div><div> prefix = 'silicon',</div><div> pseudo_dir = './',</div><div> outdir = './calculation'</div><div> verbosity = 'high',</div><div> /</div><div> &system </div><div> ibrav = 2,</div><div> celldm(1) = 10.2612, </div><div> nat = 2, </div><div> ntyp = 1,</div><div> ecutwfc = 40.0, </div><div> ! nbnd = 8,</div><div> input_dft ='hse', </div><div> nqx1 = 4, <span style="white-space:pre"> </span></div><div> nqx2 = 4, </div><div> nqx3 = 4,</div><div> occupations = 'smearing', </div><div> smearing = 'gaussian',</div><div> degauss = 0.001, </div><br><div> nosym = .TRUE., </div><div> noinv = .TRUE.,<span style="white-space:pre"> </span></div><div> /</div><div> &electrons</div><div> mixing_beta = 0.7 </div><div> /</div><br><div>ATOMIC_SPECIES</div><div> Si 28.0855 Si_NCv0.4_PBE_stringent.upf</div><div>ATOMIC_POSITIONS</div><div> Si 0.00 0.00 0.00 </div><div> Si 0.25 0.25 0.25</div><div>K_POINTS tpiba</div><div> 1728</div><div> 0.0000000 0.0000000 0.0000000 1</div><div> -0.0833333 0.0833333 -0.0833333 1</div><div> -0.1666667 0.1666667 -0.1666667 1</div><div> -0.2500000 0.2500000 -0.2500000 1</div><div> -0.3333333 0.3333333 -0.3333333 1</div><div> -0.4166667 0.4166667 -0.4166667 1</div><div> 0.5000000 -0.5000000 0.5000000 1</div><div> 0.4166667 -0.4166667 0.4166667 1</div><div> 0.3333333 -0.3333333 0.3333333 1</div><div> 0.2500000 -0.2500000 0.2500000 1</div><div> 0.1666667 -0.1666667 0.1666667 1</div><div> 0.0833333 -0.0833333 0.0833333 1</div><div> 0.0833333 0.0833333 0.0833333 1</div><div> 0.0000000 0.1666667 0.0000000 1</div><div> -0.0833333 0.2500000 -0.0833333 1</div><div> -0.1666667 0.3333333 -0.1666667 1</div><div>...</div></div><div><br><br><br><div>to 2: here I am just specifying the special kpoint path</div><div>#######################################################</div></div><div><div>&control</div><div> calculation = 'scf'</div><div> prefix = 'silicon',</div><div> pseudo_dir = './',</div><div> outdir = './calculation'</div><div> verbosity = 'high',</div><div> /</div><div> &system </div><div> ibrav = 2,</div><div> celldm(1) = 10.2612, </div><div> nat = 2, </div><div> ntyp = 1,</div><div> ecutwfc = 40.0, </div><div> nbnd = 8,</div><div> input_dft ='hse', </div><div> nqx1 = 1, <span style="white-space:pre"> </span></div><div> nqx2 = 1, </div><div> nqx3 = 1,</div><div> occupations = 'smearing', </div><div> smearing = 'gaussian',</div><div> degauss = 0.001, </div><br><div> nosym = .TRUE.,</div><div> noinv = .TRUE.,<span style="white-space:pre"> </span></div><div> /</div><div> &electrons</div><div> mixing_beta = 0.7 </div><div> /</div><br><div>ATOMIC_SPECIES</div><div> Si 28.0855 Si_NCv0.4_PBE_stringent.upf</div><div>ATOMIC_POSITIONS</div><div> Si 0.00 0.00 0.00 </div><div> Si 0.25 0.25 0.25</div><div>K_POINTS tpiba</div><div> 50</div><div> 0.50000000 0.50000000 0.50000000 1 </div><div> 0.44444444 0.44444444 0.44444444 2 </div><div> 0.38888889 0.38888889 0.38888889 3</div><div> 0.33333333 0.33333333 0.33333333 4</div><div> 0.27777778 0.27777778 0.27777778 5</div><div> 0.22222222 0.22222222 0.22222222 6</div><div> 0.16666667 0.16666667 0.16666667 7</div><div> 0.11111111 0.11111111 0.11111111 8</div><div> 0.05555556 0.05555556 0.05555556 9</div><div> 0.00000000 0.00000000 0.00000000 10</div><div> 0.00000000 0.00000000 0.00000000 11</div><div> ...</div><div> </div></div><br><div>The eigenvalues from my 1st calculation si.scf.out are correct !</div><div>But the eigenvalues of the 2nd calculation si.bands.out are wrong !</div><div>E.g. the HOMO-LUMO distance at the Gamma point is just too big (compared to VASP results which are proven to be right)!</div><br><div>Where is the mistake in my input file si.bands.in for the 2nd calculation ??</div><br><div>Thanks a lot, best</div><div>Stefan</div><br></body></html>