<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div><br></div>Please try to increase slightly ewind (set it to 3-4 eV), and surely you need to decrease epsproj to something between 10^-5 and 10^-6. You should in principle check how the solution converges with those parameters. They influence the choice of the 2d basis set (i.e., confront n2d with ngper*npol as you change those parameters).<div><br></div><div>HTH</div><div><br></div><div>GS<br><div><div><br></div><blockquote type="cite"><div dir="ltr"><div><div><div>Hi, <br><br></div>I am doing a transmission calculation for a molecular wire, but I get an error when I doing it.<br><br></div>Could anyone kindly help me?<br><br></div>error:<br><div><br clear="all"><div><div> ngper, shell number = 1473 168<br> ngper, ngper*npol, n2d = 1473 2946 328<br>--- E-Ef = 3.0000000 k = 0.0000000 0.0000000<br>--- ie = 1 ik = 1<br> Nchannels of the left tip = 2<br> Right moving states:<br> k1(2pi/a) k2(2pi/a) E-Ef (eV)<br> 0.1633443 -0.0000000 3.0000000<br> 0.2266696 -0.0000000 3.0000000<br> Left moving states:<br> k1(2pi/a) k2(2pi/a) E-Ef (eV)<br> -0.1632933 -0.0000000 3.0000000<br> -0.2267428 -0.0000000 3.0000000<br><br> to transmit<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine transmit (34):<br> problems with the linear system<br><br></div><div>mu input:<br><br>&control<br> calculation = 'scf'<br> restart_mode='from_scratch',<br> prefix='mw',<br> tprnfor = .true.<br> pseudo_dir = '/home/khalili/espresso-5.1/pseudo',<br> outdir='./'<br> /<br> &system<br> ibrav= 0, celldm(1)=4.5, <br> nat= 24, ntyp= 5,<br> ecutwfc = 45,<br> ecutrho = 500,<br> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01<br> lspinorb=.true.<br> noncolin = .true.<br>/<br> &electrons<br> diagonalization='david'<br> electron_maxstep = 500,<br> mixing_mode = 'plain'<br> mixing_beta = 0.6<br> conv_thr = 1.0d-7<br>/<br>ATOMIC_SPECIES<br> C 12.0107 C.pz-rrkjus.UPF<br> H 1.0 H.pz-rrkjus.UPF<br> N 14.0067 N.pz-rrkjus.UPF<br> S 32.065 S.pz-n-rrkjus_psl.0.1.UPF<br> Au 196.966 Au.rel-pz-dn-rrkjus_psl.0.1.UPF<br>ATOMIC_POSITIONS {angstrom}<br>N -0.353885581 -0.284530022 9.162225589 <br>C -0.281708039 1.038485778 9.315183662<br>N -0.022776117 1.703055915 10.458923909<br>C 0.075422399 0.923947533 11.506837715<br>C -0.001416426 -0.482408098 11.482010936<br>C -0.204711524 -1.072155864 10.210377760<br>N -0.258687676 -2.391631349 10.077810212<br>H -0.161415486 -2.984008141 10.898364819<br>H -0.428159859 -2.790814768 9.158725471<br>N 0.175939828 -1.012146204 12.687653784<br>C 0.409994429 0.022569581 13.509380042<br>N 0.322592635 1.213066330 12.817588267<br>H 0.495699180 2.134366675 13.215223866<br>S 1.014669480 -0.259337326 15.065655567<br>S -0.649524699 2.087736257 7.994874608<br>Au 0.432081833 0.894194978 16.910713462<br>Au -0.571024380 1.058278724 6.000617954<br>Au -0.000000000 -0.441406607 19.131983492 <br>Au 0.000000000 2.229796563 19.131983492 <br>Au -0.000000000 -0.441406607 3.779347924 <br>Au 0.000000000 2.229796563 3.779347924 <br>Au 0.000000000 -1.661486286 1.513165648 <br>Au 0.000000000 3.449876242 1.513165648<br>Au 0.000000000 0.894194978 1.513165648 <br>CELL_PARAMETERS <br> 4.5 0.0 0.0 <br> 0.0 4.5 0.0 <br> 0.0 0.0 9.333103959 <br>K_POINTS {Automatic}<br> 1 1 4 1 1 1<br><br>%%%%%%%%%%%%<br> &INPUTCOND<br> outdir = './',<br> prefixt = 'mw',<br> tran_file = '<a href="http://trans.mw/">trans.mw</a>',<br> ikind = 1,<br> energy0 = 3.d0,<br> denergy=-0.01d0,<br> ewind=1.d0,<br> epsproj=1.d-3,<br> nz1 = 1,<br> /<br> 1<br> 0.0 0.0 1.0<br> 500<br><br>%%%%%%%%%%%%%%%%<br><br></div><div><br>-- <br><div class="gmail_signature"><div dir="ltr"><div>Khadije Khalili</div><div>Ph.D Student of Solid-State Physics</div><div>Department of Physics</div><div>University of Mazandaran</div><div>Babolsar, Iran</div><div><a href="mailto:kh.khalili@stu.umz.ac.ir" target="_blank">kh.khalili@stu.umz.ac.ir</a></div><div> </div></div></div>
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<span class="Apple-style-span" style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 16px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; border-collapse: separate; border-spacing: 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; orphans: 2; text-align: -webkit-auto; widows: 2; border-spacing: 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; text-align: -webkit-auto; border-spacing: 0px;"><span class="Apple-style-span" style="border-collapse: collapse; font-size: 14px;"><font class="Apple-style-span" face="'Courier New'" color="#565656"><br class="Apple-interchange-newline">Dr. Gabriele Sclauzero<br style="outline: none 0px; clear: none;">Materials Theory (D_MATL)<br style="outline: none 0px; clear: none;"></font></span></span></div></span></div></span><span class="Apple-style-span" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2; color: rgb(86, 86, 86); font-family: 'Courier New'; border-collapse: collapse; font-size: 14px;">ETH Zurich, </span><span class="Apple-style-span" style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 16px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2; border-collapse: separate; border-spacing: 0px;"><span class="Apple-style-span" style="color: rgb(86, 86, 86); font-family: 'Courier New'; border-collapse: collapse; font-size: 14px;">HIT G 43.2</span><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; text-align: -webkit-auto; border-spacing: 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; text-align: -webkit-auto; border-spacing: 0px;"><span class="Apple-style-span" style="border-collapse: collapse; font-size: 14px;"><font class="Apple-style-span" face="'Courier New'" color="#565656">Wolfgang-Pauli-Str. 27<br style="outline: none 0px; clear: none;">8093 Zürich, Switzerland<br style="outline: none 0px; clear: none;"><br style="outline: none 0px; clear: none;">Phone +41 44 633 94 10<br style="outline: none 0px; clear: none;">Fax +41 44 633 14 59<br style="outline: none 0px; clear: none;"><a href="mailto:gabriele.sclauzero@mat.ethz.ch">gabriele.sclauzero@mat.ethz.ch</a></font></span></span></div><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; text-align: -webkit-auto; border-spacing: 0px;"><span class="Apple-style-span" style="border-collapse: collapse;"><font class="Apple-style-span" face="'Courier New'" color="#565656"><span style="font-size: 14px;"><a href="http://www.theory.mat.ethz.ch/people/postdocs/gsclauze">www.theory.mat.ethz.ch/people/postdocs/gsclauze</a></span></font></span></span></div></span></div></span>
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