<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>
<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></span><br class="Apple-interchange-newline"></span>
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