Hi, Thank you for the suggestion. I will try to go from gygi_baldereschi to vcut_ws as exxdiv_treatment. Regards, Valentina
Valentina Dellac? Group Materials Labs PA&CT - Virtual Analysis & Materials Modelling Centro Ricerche Fiat S.C.p.A. Sede legale e amministrativa: Strada Torino, 50 10043 Orbassano (TO), Italia Tel +39 011 9083138 Fax +39 011 9083666 www.crf.it<http://www.crf.it> Da: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] Per conto di mohnish pandey Inviato: gioved? 30 gennaio 2014 11:16 A: PWSCF Forum Oggetto: Re: [Pw_forum] hybrid calculation with dexx negative Hi Valentina, May be it will help: http://qe-forge.org/pipermail/pw_forum/2013-November/102690.html On Thu, Jan 30, 2014 at 10:52 AM, DELLACA' Valentina (CRF) <valentina.dellaca at crf.it<mailto:valentina.dellaca at crf.it>> wrote: Dear all, We are performing surface calculations with hybrid functional, and for the following surface structure at the moment the error saying: 'dexx is negative, error # 1 , check that exxdiv_treatment is appropriate for the system' is giving us some troubles. We already tried to change the distance between surfaces, changing celldm(3), around its optimized value 2.39, we changed also mixing_beta to 0.3, and we tried with few different k point grids. None of this attempt was successful in solving the error. We also changed the occupations to smearing, and we gave a small degauss (1d-20), but then (with many celldm(3)) it was not even converging the first scf. Any suggestion on how to fix this error? Thank you, Regards, Valentina &CONTROL calculation = 'scf', restart_mode = 'from_scratch', outdir = '', pseudo_dir = '', prefix = 'ta2o5' , disk_io = 'default', / &SYSTEM ibrav = 8, celldm(1) = 14.241893092, celldm(2) = 0.822831603, celldm(3) = 2.39, nat = 38, ntyp = 2, ecutwfc=70, nbnd=700, occupations='fixed', input_dft = 'PBE0', exxdiv_treatment = 'gygi-baldereschi' x_gamma_extrapolation=.true. nqx1 = 1 , nqx2 = 1, nqx3 = 1 / &electrons conv_thr=1.0d-9, mixing_beta=0.5 / ATOMIC_SPECIES Ta 180.95 Ta.pbe-mt-fhi.UPF O 15.999 O.pbe-mt-fhi.UPF ATOMIC_POSITIONS (angstrom) O 0.813278477 4.617988459 8.007774872 O 2.023476210 0.776972843 8.441046448 Ta 1.546871435 2.767467670 7.799599600 O 3.366054079 3.877523758 8.440539307 Ta 3.843027211 5.867856582 7.799473875 O 5.792152399 5.359043398 8.438587876 Ta 5.314346183 3.366897623 7.799507537 O 4.577766398<tel:4.577766398> 1.516932685 8.008262086 O 7.134074123 2.258690100 8.438344309 Ta 7.612245398 0.266340494 7.800172819 O 3.496914324 5.857316984 5.883545751 O 5.660946844 3.375012981 5.883534436 O 1.890303432 2.756178342 5.883603671 O 7.271488124 0.274248516 5.883520878 O 5.637305636 5.330921586 3.862497327 O 3.523414777 3.905957403 3.865060769 O 0.813798912 4.618557268 3.867613313 O 1.868771197 0.805909423 3.864412229 O 4.578829938<tel:4.578829938> 1.517577526 3.866842485 O 7.290961638 2.230024951 3.864847639 O 3.497903745 5.858106076 1.841803379 O 1.888736406 2.757775274 1.841813170 O 5.659923444 3.372905841 1.841275566 O 7.273010266 0.273369852 1.841504469 O 5.792500075 5.359007930 -0.713580871 O 3.366000630 3.876131545 -0.715282591 O 0.813543928 4.618155682 -0.280250553 O 2.025151305 0.776423231 -0.714789822 O 4.578389288<tel:4.578389288> 1.516157053 -0.281620473 O 7.134187444 2.259560146 -0.714019402 Ta 3.631274701 5.991239815 3.862567887 Ta 1.760248756 2.890622602 3.862584360 Ta 5.528096689 3.245167855 3.862383012 Ta 7.400881489 0.144629430 3.862458735 Ta 7.613260471 0.266812681 -0.075602588 Ta 5.314089138 3.366439123 -0.075243654 Ta 3.843827877 5.867144678 -0.074583652 Ta 1.546399836 2.767291744 -0.074953513 K_POINTS {automatic} 2 2 1 0 0 0 Valentina Dellac? Group Materials Labs PA&CT - Virtual Analysis & Materials Modelling Centro Ricerche Fiat S.C.p.A. Sede legale e amministrativa: Strada Torino, 50 10043 Orbassano (TO), Italia Tel +39 011 9083138<tel:%2B39%20011%209083138> Fax +39 011 9083666<tel:%2B39%20011%209083666> www.crf.it<http://www.crf.it> _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum -- Regards, MOHNISH, ----------------------------------------------------------------- Mohnish Pandey, PhD Student, Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark ----------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140130/43d1a0e6/attachment.html
