<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Adriano,<div><br></div><div>    first, why don't you specify ecutrho? Then, which linear algebra libraries are you using (and also which compiler, which OS,...)?</div><div><br></div><div><br></div><div>GS</div><div><div><br></div><div>   <br><div><div>Il giorno 29/ago/2011, alle ore 20.10, <<a href="mailto:martins@if.uff.br">martins@if.uff.br</a>> <<a href="mailto:martins@if.uff.br">martins@if.uff.br</a>> ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>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><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></div></blockquote></div><br><div>
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