Dear Adriano, first, why don't you specify ecutrho? Then, which linear algebra libraries are you using (and also which compiler, which OS,...)?
GS Il giorno 29/ago/2011, alle ore 20.10, <martins at if.uff.br> <martins at if.uff.br> ha scritto: > Dear all, > > I'm trying to study the Ni/Ni3Al system. For starting, I built a Nx = > Ny = Nz = 2 supercell (the Ni and Ni3Al lattice parameters are very > close), resulting a 32 atoms system. The input file is: > > &control > calculation = 'vc-relax' > restart_mode= 'from_scratch' > prefix='NiNi3Al' > tstress = .true. > tprnfor = .true. > pseudo_dir = '/home/martins/programas/espresso-4.2.1/pseudo/', > outdir='/home/martins/calculos/QE/NiNi3Al/32at/' > / > &system > ibrav = 1, > celldm(1) = 13.45, > nat = 32, > ntyp = 2, > ecutwfc = 50.0, > nspin = 2, > starting_magnetization(1) = 0.0, > starting_magnetization(2) = 0.2, > occupations = 'smearing', > smearing = 'mv', > degauss = 0.02, > / > &electrons > diagonalization='david' > mixing_mode = 'plain' > mixing_beta = 0.7 > conv_thr = 1.0d-6 > / > &ions > ion_dynamics = 'bfgs' > / > &cell > cell_dynamics = 'bfgs' > cell_dofree = 'z' > / > ATOMIC_SPECIES > Al 26.981 Al.pbe-sp-van.UPF > Ni 58.693 Ni.pbe-nd-rrkjus.UPF > ATOMIC_POSITIONS angstrom > Ni 0.00000 0.00000 0.00000 > Ni 0.00000 1.77936 1.77936 > Ni 1.77936 1.77936 0.00000 > Ni 1.77936 0.00000 1.77936 > Ni 3.55872 0.00000 0.00000 > Ni 3.55872 1.77936 1.77936 > Ni 5.33807 1.77936 0.00000 > Ni 5.33807 0.00000 1.77936 > Ni 0.00000 3.55872 0.00000 > Ni 0.00000 5.33807 1.77936 > Ni 1.77936 5.33807 0.00000 > Ni 1.77936 3.55872 1.77936 > Ni 3.55872 3.55872 0.00000 > Ni 3.55872 5.33807 1.77936 > Ni 5.33807 5.33807 0.00000 > Ni 5.33807 3.55872 1.77936 > Al 0.00000 0.00000 3.55872 > Ni 0.00000 1.77936 5.33807 > Ni 1.77936 1.77936 3.55872 > Ni 1.77936 0.00000 5.33807 > Al 3.55872 0.00000 3.55872 > Ni 3.55872 1.77936 5.33807 > Ni 5.33807 1.77936 3.55872 > Ni 5.33807 0.00000 5.33807 > Al 0.00000 3.55872 3.55872 > Ni 0.00000 5.33807 5.33807 > Ni 1.77936 5.33807 3.55872 > Ni 1.77936 3.55872 5.33807 > Al 3.55872 3.55872 3.55872 > Ni 3.55872 5.33807 5.33807 > Ni 5.33807 5.33807 3.55872 > Ni 5.33807 3.55872 5.33807 > K_POINTS automatic > 2 2 2 0 0 0 > > However, I've got the following error message: > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 0 > from cdiaghg : error # 201 > diagonalization (ZHEGV*) failed > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > I did some variations on the input parameters (CG instead of DAVID, > DAMP instead of BFGS, ...) and the calculation continue to giving the > same error message. Are there some problem with my input file? Any > suggestion? > > I appreciate any help. Best regards, > > Adriano > > ------------------------------------ > Adriano de Souza Martins > Professor Adjunto III > Departamento de F?sica - ICEx > Polo Universit?rio de Volta Redonda > Universidade Federal Fluminense > ------------------------------------ > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet Messaging Program. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110830/84ed600d/attachment-0001.htm