<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>Il giorno 09/set/2010, alle ore 13.14, reza shidpoor ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><br clear="all">Dear Gabriele and Dear Paolo<br><br>Thank you for previous comments.<br><br>I used your hints and I run small cluster with only 3 atoms </blockquote><div><br></div><div>But your cell is still quite big, and the PW cutoffs are large for a US PP. Unless you have some special need, I would suggest to use something like 32 and 320 Ry for the wavefunctions and the charge density, resp.</div><div>To localize the problem you could try to reduce ecutrho first, since from your "debugging" output it seems that the problems comes from the charge density augmentation.</div><div><br></div><blockquote type="cite">but the previous problem has remained.<br><br>Input file<br><br>&control
<br> calculation='relax'
<br> title='Au3Cluster'
<br> restart_mode='from_scratch'
<br> outdir='./tmp'
<br> prefix='Au3'
<br> etot_conv_thr=1.0D-4
<br> pseudo_dir = './'
<br> wf_collect=.true.
<br> /
<br>&system
<br> ibrav= 2, celldm(1) = 26,nat= 3, ntyp= 1,
<br> ecutwfc =72.0, ecutrho=560.0,
<br> occupations='smearing', smearing='fd', degauss=0.01
<br> nspin=1,
<br> /
<br>&electrons
<br> electron_maxstep=100,
<br> diagonalization='cg',
<br> conv_thr=1.0D-6,
<br> mixing_beta=0.1,
<br> /
<br>&ions
<br> ion_dynamics='bfgs'
<br>/
<br>&cell
<br>/
<br> <br>ATOMIC_SPECIES
<br> Au 196.97 Au.pbe-nd-rrkjus.UPF
<br>ATOMIC_POSITIONS {angstrom}
<br> <br>Au 0.000 0.000 0.000
<br>Au 4.110 0.000 0.000
<br>Au 0.000 4.110 0.000
<br> <br>K_POINTS {automatic}
<br>2 2 2 1 1 1<br><br>....<br><br>and <br><br>The Error :<br><br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image PC Routine Line Source <br>
pw.x 000000000052089C addusdens_ 27 addusdens.f90<br>pw.x 00000000004DCB76 sum_band_ 153 sum_band.f90<br>pw.x 000000000044B7D7 electrons_ 287 electrons.f90<br>
pw.x 000000000040BA6E MAIN__ 92 pwscf.f90<br>pw.x 000000000040B8DC Unknown Unknown Unknown<br>libc.so.6 00002AE29DCF2ABD Unknown Unknown Unknown<br>
pw.x 000000000040B7D9 Unknown Unknown Unknown<br><br><br>Question : Is it possible that the source of error is related to be semiconducting while I identified metal in input file with smearing keyword ? <br></blockquote><div><br></div><div>Impossible, I would say... moreover, a 3 Au atoms cluster has an odd number of valence electrons and then needs to be treated as a metallic system (unless you want to fix the occupations).</div><div><br></div><div><br></div><div><br></div><div>HTH</div><div><br></div><div>GS</div><br><blockquote type="cite">
<br><br><br>Best Regards,<br>Reza.Shidpour<br>SUT<br>
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<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; "><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></span>
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