Dear Ettore,
The best hints are 1) Searching the forum archive, as the same question was submitted just few days ago. 2) Read User's Guide, page 54 (for QE 4.2) Hope this will help you to find the answer to fix your problem. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ----- Original Message ---- From: Ettore Baldini Neto <[email protected]> To: PWSCF Forum <pw_forum at pwscf.org> Sent: Fri, December 17, 2010 11:15:58 PM Subject: [Pw_forum] NEB Calculation with Ti and Graphene Dear users, I'm playing with a NEB calculation involving one Ti atom in a graphene monolayer. The calculation crashes due to diagonalization problems according to the message below. ******************************************* task # 8 from cdiaghg : error # 434 diagonalization (ZHEGV*) failed ******************************************** In what follows I copied my input file (without the atomic positions in order to make it small for the readers) Any hint? Am I doing something very wrong? I'm not using for now polarization for Ti for now in order to make things simpler. I'm planning to include it soon. Also, I'm using a large ecut but I figured out that for graphene and for this pseudo 35-40Ry might work fine. title = 'Graphene mono layer' calculation = "neb" , restart_mode = 'from_scratch' , outdir='/home/usuarios/baldini/espresso-4.2.1/tmp/' , pseudo_dir = '/home/usuarios/baldini/espresso-4.2.1/pseudo' , etot_conv_thr = 1.0E-3 , forc_conv_thr = 1.0D-4 , nstep=10, prefix='1MLG_Ti_NEB', / &SYSTEM ibrav = 0., ntyp = 2 , nat = 33 , ecutwfc = 50.0 , ecutrho = 400.0, occupations = 'smearing' , degauss = 0.02, smearing = 'mv' , / &ELECTRONS conv_thr = 1.0d-7 , mixing_beta = 0.4 , / &IONS num_of_images = 4, opt_scheme = "broyden", path_thr = 0.03D0, / ATOMIC_SPECIES C 12.0107 C.pbe-van_ak.UPF Ti 47.8670 Ti.pbe-sp-van_ak.UPF CELL_PARAMETERS 16.12131954 9.383047808 0.0000000 0.00000000 18.658162370 0.0000000 0.0000000 0.000000000 56.6893424 ATOMIC_POSITIONS angstrom first_image ... last image ....... K_POINTS {automatic} 6.0 6.0 1.0 1.0 1.0 1.0 Thanks a lot and best regards ************************************************************************ Dr. Ettore Baldini-Neto, Researcher at Wernher von Braun Center of Advanced Research Campinas, Brazil *********************************************************************** _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
