Dear brazilian coleague, I didn't find anythig wrong with your input. So, I succeded and it is still running (is now in the first iteration..). Anything wasnt changed...
Best regards! Abra?o! Egn ----- Mensagem original ----- De: martins at if.uff.br Para: "pw forum" <pw_forum at pwscf.org> Enviadas: Segunda-feira, 29 de Agosto de 2011 15:10:59 Assunto: [Pw_forum] Problem with Ni/Ni3Al system 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 -- Eugenio Furtado de Souza Laboratorio de Modelagem Molecular-LABMMOL Universidade Federal do Rio de Janeiro Av. Athos da Silveira Ramos No 149, CT, Bloco A, sala 609 tel: (21) 2562-7132 Cidade Universit?ria, Ilha do Fund?o, Rio de Janeiro-RJ, CEP 21941-90 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/a1241a65/attachment.htm
