<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Dear QE users,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""><br class=""></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">I hope there is anybody who has experience with the output generation for yambo in case of hybrid functionals, especially for TDDFT.</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Usually one does a scf and a subsequent nscf calculation in pw.x. The nscf calculation, however, is not possible in the case of hse. So I’m using the output from the scf calculation with the input posted below.</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">In principle, the developers from yambo don’t see a problem doing a TDDFT calculation on top of hybrid functional calculation but have either not yet really tried it.</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">My problem is that the output does apparently not provide all input for yambo that is needed as information on the reciprocal lattice vectors is missing (RL vectors (WF):0)</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""><div style="margin: 0px;" class=""> <---> :: Electrons : 68.00000</div><div style="margin: 0px;" class=""> <---> :: Temperature [ev]: 0.000000</div><div style="margin: 0px;" class=""> <---> :: Lattice factors [a.u.]: 8.757014 8.757014 8.757014</div><div style="margin: 0px;" class=""> <---> :: K-points : 38</div><div style="margin: 0px;" class=""> <---> :: Bands : 60</div><div style="margin: 0px;" class=""> <---> :: Spinor components : 1</div><div style="margin: 0px;" class=""> <---> :: Spin polarizations : 1</div><div style="margin: 0px;" class=""> <---> :: Spin orbit coupling : no</div><div style="margin: 0px;" class=""> <---> :: Symmetries [spatial]: 3</div><div style="margin: 0px;" class=""> <---> :: [T-rev]: yes</div><div style="margin: 0px;" class=""> <---> :: Max WF components : 8469</div><div style="margin: 0px;" class=""> <---> :: RL vectors (WF):0</div><div style="margin: 0px;" class=""> <---> :: RL vectors (CHARGE): 67681</div><div style="margin: 0px;" class=""> <---> :: XC potential : HSE06(XC)</div><div style="margin: 0px;" class=""> <---> :: Atomic species : 3</div><div style="margin: 0px;" class=""> <---> :: Max atoms/species : 6</div><div style="margin: 0px;" class=""><br class=""></div><div style="margin: 0px;" class="">which is probably the reason for the tddft run to stop, though p2y works without complaining.</div></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Here’s the input I used in pw.x:</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""><br class=""></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> &control</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> calculation = 'scf'</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> restart_mode='from_scratch',</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> verbosity='high'</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> prefix='LN',</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> pseudo_dir = '/scratch/michaelf/work/input/qe/',</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> outdir='.'</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> wf_collect= .true. </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> /</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> &system </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> ibrav= 0, </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> nat= 10, </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> ntyp= 3,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> ecutwfc =78.0,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> nbnd = 60,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> input_dft='hse',</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> nqx1 = 1,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> nqx2 = 1,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> nqx3 = 1, </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> force_symmorphic=.true.</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> /</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> &electrons</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">! mixing_beta = 0.7 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> conv_thr = 1.0d-10,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> electron_maxstep = 500</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> /</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">ATOMIC_SPECIES</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Li 2.0 03_Li_ONCV.UPF</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Nb 2.0 41_Nb_ONCV.UPF</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">O 2.0 08_O_ONCV.UPF</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">ATOMIC_POSITIONS crystal</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Li 0.283300360 0.283300360 0.283300360</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Nb 0.000000000 0.000000000 0.000000000</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">O 0.855421834 0.616149204 0.219876866</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">O 0.219876866 0.855421834 0.616149204</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">O 0.616149204 0.219876866 0.855421834</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Li 0.783300360 0.783300360 0.783300360</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Nb 0.500000000 0.500000000 0.500000000</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">O 0.116149204 0.355421834 0.719876866</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">O 0.719876866 0.116149204 0.355421834</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">O 0.355421834 0.719876866 0.116149204</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">K_POINTS automatic</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">6 6 6 1 1 1</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">CELL_PARAMETERS bohr</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> 5.647324820 -0.000000000 8.757014575</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> -2.823662411 4.890726758 8.757014575</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> -2.823662411 -4.890726758 8.757014575</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""><br class=""></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Maybe there is someone who knows more about this? Is there a possibility to provide the same output to yambo from a hse run as from a scf—>nscf DFT run? As far as I know there shouldn’t be much of a difference in the format of the WF and in principle it should be possible?!</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""><br class=""></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Thank you</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Michael Friedrich</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Universität Paderborn</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Germany</div></body></html>