<html><head><style type='text/css'>p { margin: 0; }</style></head><body><div style='font-family: Times New Roman; font-size: 12pt; color: #000000'>Dear brazilian coleague,<br><br> I didn't find anythig wrong with your input. So, I succeded and it is still running (is now in the first iteration..).<br>Anything wasnt changed...<br><br>Best regards!<br>Abraço!<br>Egn<br><br> <br>----- Mensagem original -----<br>De: martins@if.uff.br<br>Para: "pw forum" <pw_forum@pwscf.org><br>Enviadas: Segunda-feira, 29 de Agosto de 2011 15:10:59<br>Assunto: [Pw_forum] Problem with Ni/Ni3Al system<br><br>Dear all,<br><br>I'm trying to study the Ni/Ni3Al system. For starting, I built a Nx = <br>Ny = Nz = 2 supercell (the Ni and Ni3Al lattice parameters are very <br>close), resulting a 32 atoms system. The input file is:<br><br> &control<br> calculation = 'vc-relax'<br> restart_mode= 'from_scratch'<br> prefix='NiNi3Al'<br> tstress = .true.<br> tprnfor = .true.<br> pseudo_dir = '/home/martins/programas/espresso-4.2.1/pseudo/',<br> outdir='/home/martins/calculos/QE/NiNi3Al/32at/'<br> /<br> &system<br> ibrav = 1,<br> celldm(1) = 13.45,<br> nat = 32,<br> ntyp = 2,<br> ecutwfc = 50.0,<br> nspin = 2,<br>starting_magnetization(1) = 0.0,<br>starting_magnetization(2) = 0.2,<br>occupations = 'smearing',<br> smearing = 'mv',<br> degauss = 0.02,<br> /<br> &electrons<br> diagonalization='david'<br> mixing_mode = 'plain'<br> mixing_beta = 0.7<br> conv_thr = 1.0d-6<br> /<br>&ions<br>ion_dynamics = 'bfgs'<br>/<br>&cell<br>cell_dynamics = 'bfgs'<br> cell_dofree = 'z'<br>/<br>ATOMIC_SPECIES<br> Al 26.981 Al.pbe-sp-van.UPF<br> Ni 58.693 Ni.pbe-nd-rrkjus.UPF<br>ATOMIC_POSITIONS angstrom<br>Ni 0.00000 0.00000 0.00000<br>Ni 0.00000 1.77936 1.77936<br>Ni 1.77936 1.77936 0.00000<br>Ni 1.77936 0.00000 1.77936<br>Ni 3.55872 0.00000 0.00000<br>Ni 3.55872 1.77936 1.77936<br>Ni 5.33807 1.77936 0.00000<br>Ni 5.33807 0.00000 1.77936<br>Ni 0.00000 3.55872 0.00000<br>Ni 0.00000 5.33807 1.77936<br>Ni 1.77936 5.33807 0.00000<br>Ni 1.77936 3.55872 1.77936<br>Ni 3.55872 3.55872 0.00000<br>Ni 3.55872 5.33807 1.77936<br>Ni 5.33807 5.33807 0.00000<br>Ni 5.33807 3.55872 1.77936<br>Al 0.00000 0.00000 3.55872<br>Ni 0.00000 1.77936 5.33807<br>Ni 1.77936 1.77936 3.55872<br>Ni 1.77936 0.00000 5.33807<br>Al 3.55872 0.00000 3.55872<br>Ni 3.55872 1.77936 5.33807<br>Ni 5.33807 1.77936 3.55872<br>Ni 5.33807 0.00000 5.33807<br>Al 0.00000 3.55872 3.55872<br>Ni 0.00000 5.33807 5.33807<br>Ni 1.77936 5.33807 3.55872<br>Ni 1.77936 3.55872 5.33807<br>Al 3.55872 3.55872 3.55872<br>Ni 3.55872 5.33807 5.33807<br>Ni 5.33807 5.33807 3.55872<br>Ni 5.33807 3.55872 5.33807<br>K_POINTS automatic<br> 2 2 2 0 0 0<br><br>However, I've got the following error message:<br><br> <br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 0<br> from cdiaghg : error # 201<br> diagonalization (ZHEGV*) failed<br> <br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>I did some variations on the input parameters (CG instead of DAVID, <br>DAMP instead of BFGS, ...) and the calculation continue to giving the <br>same error message. Are there some problem with my input file? Any <br>suggestion?<br><br>I appreciate any help. Best regards,<br><br>Adriano<br><br>------------------------------------<br>Adriano de Souza Martins<br>Professor Adjunto III<br>Departamento de Física - ICEx<br>Polo Universitário de Volta Redonda<br>Universidade Federal Fluminense<br>------------------------------------<br><br>----------------------------------------------------------------<br>This message was sent using IMP, the Internet Messaging Program.<br><br>_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br>http://www.democritos.it/mailman/listinfo/pw_forum<br><span><br><br>-- <br>Eugenio Furtado de Souza<br>Laboratorio de Modelagem Molecular-LABMMOL<br>Universidade Federal do Rio de Janeiro<br>Av. Athos da Silveira Ramos No 149, CT, Bloco A, sala 609<br>tel: (21) 2562-7132<br>Cidade Universitária, Ilha do Fundão, Rio de Janeiro-RJ, CEP 21941-90<br></span></div></body></html>