<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><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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