<p style="margin: 0px; padding: 0px;">Dear all,</p><p style="margin: 0px; padding: 0px;"> I am doing some HSE calculations on top of PBE ones. I wanted to calculate the energy of the atom of Oxygen. I am using the development version of PWscf.</p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;">The same input gave reasnable results at PBE, but when I add the HSE part, I get this error:</p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;">ZHEEVX : 2538-2156<br>No eigenvalues were computed since the Gershgorin interval initially<br>used was incorrect.<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from c_bands : error # 1<br> too many bands are not converged<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;">And I honestly did not find anything in the forum regarding the Gershgorin interval. Could you kindly tell me where I am wrong? I attach you the HSE input file</p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;">Thanks in advance for any possible hint.</p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;">Best regards,</p><p style="margin: 0px; padding: 0px;">Giacomo<br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;">&CONTROL<br> calculation = "scf"<br> pseudo_dir = './'<br> outdir='./',<br> prefix='O_atom',<br> tprnfor = .true.,<br> tstress = .true.,<br> wf_collect=.true.,<br>/<br>&SYSTEM<br> ibrav= 1, celldm(1) = 18.897259886 nat= 1, ntyp= 1,<br> ecutwfc =90.0, nbnd = 20, nspin=2, tot_magnetization=2, occupations='smearing', degauss=0.01,smearing='gaussian'<br> force_symmorphic=.true.,<br> starting_magnetization(1)=1,<br> input_dft='hse', nqx1=1, nqx2=1, nqx3=1,<br> x_gamma_extrapolation = .TRUE.<br>/<br>&ELECTRONS<br> diagonalization='david'<br> mixing_mode = 'plain'<br> mixing_beta = 0.7<br> conv_thr = 1.0d-8<br>/<br>ATOMIC_SPECIES<br> O 15.9994 O-GGA-pbe.fhi.UPF<br>ATOMIC_POSITIONS (crystal)<br> O 0.5 0.5 0.5<br>K_POINTS (automatic)<br>1 1 1 0 0 0<br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;"><tt>-- <br>
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Giacomo Giorgi, Ph.D.<br>
<br>
Yamashita & Ushiyama Laboratory,<br>
Department of Chemical System Engineering,<br>
Faculty of Engineering,<br>
The University of Tokyo.<br>
<br>
tel&fax: +81-3-5841-7286<br>
email: <a target="_self">giacomo@tcl.t.u-tokyo.ac.jp</a><br>
HP: <a href="http://www.tcl.t.u-tokyo.ac.jp/" target="_blank">http://www.tcl.t.u-tokyo.ac.jp/</a><br>
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