Dear PWSCF users and developers. I'm now try to use HSE functional for improvement the band gap calculation
of some materials. (perovskite structure with Nb, Ba contains). But, the calculation has stopped with the error message, %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from cdiaghg : error # 108 problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% It seems come from the diagonalization part of the calculation, In the output file, the iteration part converged, but once converged with the message, " NOW GO BACK TO REFINE HYBRID CALCULATION" then it restarts iteration from iteration 1. After some "NOW GO BACK...." message, the diagonalization failed. What this loop of " NOW GO BACK TO REFINE HYBRID CALCULATION" do in the calculation of HSE functional ? And how should we treat the error message ? If I can get reply, I'm very happy. My Input file is as follow, &control calculation = 'scf' restart_mode = 'from_scratch' pseudo_dir = '/home/okuno/PWSCF/espresso-5.0/pseudo/' outdir = './' prefix = 'material' tprnfor=.TRUE. / &system ibrav=6 celldm(1)=7.80078888085 celldm(3)=1.0 nat=5 ntyp=4 nbnd=28 ecutwfc=50.0 ecutrho=200.0 degauss=0.00 input_dft='hse' screening_parameter=0.106 x_gamma_extrapolation=.TRUE. / &electrons conv_thr = 1e-12, mixing_beta=0.3, / ATOMIC_SPECIES ....... ATOMIC_POSITIONS {crystal} ........ K_POINTS {automatic} 4 4 4 0 0 0 Sincerely, Yukihiro Okuno. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130425/f07867bd/attachment.html