how about writing it as: mixing_mode = 'local-TF' , ? -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea
At 2012-07-13 19:55:05,"Ramesh Kumar" <rameshchitumalla at gmail.com> wrote: Dear Users, When I run 'relax' calculation of TiO2 with v.4.3.1, it is running successfully. The same file, if I run in v.5.0, its giving an error "Bad data for namelist object mixing_mode" and if I remove the mixing_mode from the input file, in v.5.0 also it is running successfully. Please some one help me in this regard. I am giving the input here.... &CONTROL calculation = "relax", pseudo_dir = "/opt/espresso-4.3.1/pseudo-hcl", title = "TiO2-supercell-3x1x2 at 25Ry", verbosity = "high", outdir = "/tmp", wfcdir = "/tmp", nstep = 300, forc_conv_thr = 1.0D-2, restart_mode = "from_scratch", disk_io = "high", / &SYSTEM ibrav = 14, A = 10.2395, B = 11.3526, C = 18.8588, cosAB = 0, cosAC = 0, cosBC = 0, nat = 72, ntyp = 2, ecutwfc = 25, / &ELECTRONS electron_maxstep = 500, diago_david_ndim = 6, mixing_beta = 0.1, mixing_mode = local-TF, / &IONS ion_dynamics = 'bfgs', / ATOMIC_SPECIES O 16.000 O.pw91-van_ak.UPF Ti 47.862 Ti.pw91-nsp-van.UPF ATOMIC_POSITIONS angstrom Ti 7.802601390 0.000000000 0.731726700 Ti 7.802601390 3.784200000 0.731726700 Ti 7.802601390 7.568400000 0.731726700 Ti 9.189153004 -0.006515422 4.448918595 Ti 9.189954718 3.775789308 4.449899070 - - - O 0.824867440 -0.004475915 3.563076597 O 0.824908130 3.791766218 3.563292452 O 0.824597987 7.563798394 3.561725593 K_POINTS automatic 1 1 1 0 0 0 Thank you in advance. - With Best Regards: CH. Ramesh Kumar Ph.D Student, Computational Chemistry Lab, Indian Institute of Chemical Technology(IICT), Tarnaka, Hyderabad. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120713/0f66c42a/attachment.htm