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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span style='font-size:12.0pt'>Dear all,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:12.0pt'>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.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:12.0pt'>Any suggestion on how to fix this error?<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:12.0pt'>Thank you,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:12.0pt'>Regards,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:12.0pt'>Valentina<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:12.0pt'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'>&CONTROL<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> calculation = 'scf',<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> restart_mode = 'from_scratch',<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> outdir = '',<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> </span><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'>pseudo_dir </span><span lang=IT> </span><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'>= '',<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'> prefix = 'ta2o5' ,<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'> disk_io = 'default',<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'>/<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> &SYSTEM<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> ibrav = 8,<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> celldm(1) = 14.241893092,<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> celldm(2) = 0.822831603,<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> celldm(3) = 2.39,<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> nat = 38,<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> ntyp = 2,<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> ecutwfc=70, nbnd=700, occupations='fixed',<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> input_dft = 'PBE0',<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> exxdiv_treatment = 'gygi-baldereschi'<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> x_gamma_extrapolation=.true.<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> nqx1 = 1 , nqx2 = 1, nqx3 = 1<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'>/<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> &electrons<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> conv_thr=1.0d-9, mixing_beta=0.5<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> /<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'> ATOMIC_SPECIES<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'>Ta 180.95 Ta.pbe-mt-fhi.UPF<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'>O 15.999 O.pbe-mt-fhi.UPF<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'><o:p> </o:p></span></p><p class=MsoNormal><span lang=IT style='font-size:12.0pt'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'>ATOMIC_POSITIONS (angstrom)<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'>O 0.813278477 4.617988459 8.007774872<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'>O 2.023476210 0.776972843 8.441046448<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'>Ta 1.546871435 2.767467670 7.799599600<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'>O 3.366054079 3.877523758 8.440539307<o:p></o:p></span></p><p 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7.800172819<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'>O 3.496914324 5.857316984 5.883545751<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'>O 5.660946844 3.375012981 5.883534436<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'>O 1.890303432 2.756178342 5.883603671<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'>O 7.271488124 0.274248516 5.883520878<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'>O 5.637305636 5.330921586 3.862497327<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'>O 3.523414777 3.905957403 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style='font-size:10.0pt;font-family:"Courrier New"'>O 2.025151305 0.776423231 -0.714789822<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'>O 4.578389288 1.516157053 -0.281620473<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'>O 7.134187444 2.259560146 -0.714019402<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'>Ta 3.631274701 5.991239815 3.862567887<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'>Ta 1.760248756 2.890622602 3.862584360<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'>Ta 5.528096689 3.245167855 3.862383012<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'>Ta 7.400881489 0.144629430 3.862458735<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'>Ta 7.613260471 0.266812681 -0.075602588<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'>Ta 5.314089138 3.366439123 -0.075243654<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=IT style='font-size:10.0pt;font-family:"Courrier New"'>Ta 3.843827877 5.867144678 -0.074583652<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'>Ta 1.546399836 2.767291744 -0.074953513<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'>K_POINTS {automatic}<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;font-family:"Courrier New"'>2 2 1 0 0 0<o:p></o:p></span></p><p class=MsoNormal><span lang=IT><o:p> </o:p></span></p><p class=MsoNormal><span lang=IT style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'>Valentina Dellacà<br>Group Materials Labs<br>PA&CT – Virtual Analysis & Materials Modelling<br><br> <br>Centro Ricerche Fiat S.C.p.A.<br>Sede legale e amministrativa: Strada Torino, 50<br>10043 Orbassano (TO), Italia<br>Tel +39 011 9083138<br>Fax +39 011 9083666<br><br></span><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'><a href="http://www.crf.it"><span lang=IT style='color:blue'>www.crf.it</span></a></span><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'> <span lang=IT><o:p></o:p></span></span></p><p class=MsoNormal><span lang=IT><o:p> </o:p></span></p></div></body></html>