<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Pankaj,<div><br></div><div> you already posted for a similar problem about one month ago. The reply is the same. Have you ever stopped a minute to think how much should be the transmission values that one could expect for this system?</div><div><br></div><div>I see at least one or two additional problems in your input files:</div><div>1. the lead region needs some k-point sampling along z, gamma is not sufficient!</div><div>2. eps_proj looks way too large for me, while nz1 seems too small. Generally you should check convergence of your results w.r.t to these (and other) parameters.</div><div>... but there might be other errors that I could not spot...</div><div>I suggest you to practice with smaller examples in order to understand the method (just running the examples provided is not enough, désolé...)</div><div><br></div><div>HTH</div><div><br></div><div>GS</div><div><br><div><div>Il giorno 21/mag/2012, alle ore 09.30, pankaj sahota ha scritto:</div><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1"><div><font color="#330099">Hello Everybody,</font></div><div><font color="#330099"><br></font></div><div><font color="#330099">I am trying to reproduce the results of a paper by X. Qian (PHYSICAL REVIEW B 82, 195442 2010). But in the result i am getting ******* in the transmission files. I am pasting the input files for the scattering, lead and the input file for pwcond.x. Can any one have a look on where I am going wrong. I have checked the compilers and ran all the examples in the code. They are all running fine.</font></div>
<font size="4"><b><div><font size="4"><b><br></b></font></div><div><font size="4"><b><br></b></font></div>Scattering region:</b></font><div><font color="#330099"><br></font></div><div><div style="color:rgb(51,0,153)"> &CONTROL</div>
<div style="color:rgb(51,0,153)"> calculation = 'scf' ,</div><div style="color:rgb(51,0,153)"> outdir = './tmp' ,</div><div style="color:rgb(51,0,153)"> pseudo_dir = '/usr/local/src/espresso_potentials/' ,</div>
<div style="color:rgb(51,0,153)"> prefix = 'c7-al' ,</div><div style="color:rgb(51,0,153)"> etot_conv_thr = 1D-7 ,</div><div style="color:rgb(51,0,153)"> verbosity = 'high',</div>
<div style="color:rgb(51,0,153)"> /</div><div style="color:rgb(51,0,153)"> &SYSTEM</div><div style="color:rgb(51,0,153)"> ibrav = 6,</div><div style="color:rgb(51,0,153)"> celldm(1) = 26.46,</div>
<div style="color:rgb(51,0,153)"> celldm(3) = 1.57771,</div><div style="color:rgb(51,0,153)"> nat = 39,</div><div style="color:rgb(51,0,153)"> ntyp = 2,</div>
<div style="color:rgb(51,0,153)"> occupations='smearing' ,</div><div style="color:rgb(51,0,153)"> smearing = 'mp' ,</div><div style="color:rgb(51,0,153)"> degauss = 0.01 ,</div>
<div style="color:rgb(51,0,153)"> ecutwfc = 27 ,</div><div style="color:rgb(51,0,153)"> ecutrho = 300 ,</div><div style="color:rgb(51,0,153)"> /</div><div style="color:rgb(51,0,153)">
&ELECTRONS</div><div style="color:rgb(51,0,153)"> conv_thr = 1.D-6,</div><div style="color:rgb(51,0,153)"> startingpot = 'file' ,</div><div style="color:rgb(51,0,153)"> startingwfc = 'atomic' ,</div>
<div style="color:rgb(51,0,153)"> mixing_mode = 'plain' ,</div><div style="color:rgb(51,0,153)"> mixing_beta = 0.7 ,</div><div style="color:rgb(51,0,153)"> /</div><div style="color:rgb(51,0,153)">
ATOMIC_SPECIES</div><div style="color:rgb(51,0,153)"> Al 26.981539 Al.pbe-rrkj.UPF</div><div style="color:rgb(51,0,153)"> C 12.0107 C.pbe-rrkjus.UPF</div><div style="color:rgb(51,0,153)">ATOMIC_POSITIONS crystal</div>
<div style="color:rgb(51,0,153)"><div>Al 0.289286 0.433929 0.0000000</div><div>Al 0.433929 0.289286 0.0000000</div><div>Al 0.578571 0.433929 0.0000000</div><div>Al 0.433929 0.578571 0.0000000</div><div>Al 0.289286 0.289286 0.0916787</div>
<div>Al 0.289286 0.578571 0.0916787</div><div>Al 0.578571 0.289286 0.0916787</div><div>Al 0.578571 0.578571 0.0916787</div><div>Al 0.433929 0.433929 0.0916787</div><div>Al 0.289286 0.433929 0.183357</div><div>Al 0.433929 0.289286 0.183357</div>
<div>Al 0.578571 0.433929 0.183357</div><div>Al 0.433929 0.578571 0.183357</div><div>Al 0.289286 0.289286 0.275036</div><div>Al 0.289286 0.578571 0.275036</div><div>Al 0.578571 0.289286 0.275036</div><div>Al 0.578571 0.578571 0.275036</div>
<div>Al 0.433929 0.433929 0.275036</div><div>C 0.433929 0.433929 0.3203100</div><div>C 0.433929 0.433929 0.380206</div><div>C 0.433929 0.433929 0.440103</div><div>C 0.433929 0.433929 0.500000</div><div>C 0.433929 0.433929 0.559897</div>
<div>C 0.433929 0.433929 0.619794</div><div>C 0.433929 0.433929 0.67969</div><div>Al 0.289286 0.289286 0.724964</div><div>Al 0.289286 0.578571 0.724964</div><div>Al 0.578571 0.289286 0.724964</div><div>Al 0.578571 0.578571 0.724964</div>
<div>Al 0.433929 0.433929 0.724964</div><div>Al 0.289286 0.433929 0.816643</div><div>Al 0.433929 0.289286 0.816643</div><div>Al 0.578571 0.433929 0.816643</div><div>Al 0.433929 0.578571 0.816643</div><div>Al 0.289286 0.289286 0.908321</div>
<div>Al 0.289286 0.578571 0.908321</div><div>Al 0.578571 0.289286 0.908321</div><div>Al 0.578571 0.578571 0.908321</div><div>Al 0.433929 0.433929 0.908321</div><div>K_POINTS gamma</div></div><div style="color:rgb(51,0,153)">
<br></div><div><font size="4"><b>Lead Region:</b></font></div><div style="color:rgb(51,0,153)"><br></div><div style="color:rgb(51,0,153)"><div>&CONTROL</div><div> calculation = 'scf' ,</div><div>
outdir = './tmp' ,</div><div> pseudo_dir = '/home/pankajkumar/potentials/quantum_es/' ,</div><div> prefix = 'lead2' ,</div><div> etot_conv_thr = 1D-7 ,</div>
<div> verbosity = 'high',</div><div> /</div><div> &SYSTEM</div><div> ibrav = 6,</div><div> celldm(1) = 26.46,</div><div> celldm(3) = 0.289285,</div>
<div> nat = 9,</div><div> ntyp = 1,</div><div> occupations='smearing' ,</div><div> smearing = 'mp' ,</div><div> degauss = 0.01 ,</div>
<div> ecutwfc = 27 ,</div><div> ecutrho = 300 ,</div><div> /</div><div> &ELECTRONS</div><div> conv_thr = 1.D-6,</div><div> startingpot = 'file' ,</div>
<div> startingwfc = 'atomic' ,</div><div> mixing_mode = 'plain' ,</div><div> mixing_beta = 0.7 ,</div><div> /</div><div> ATOMIC_SPECIES</div><div> Al 26.981539 Al.pbe-rrkj.UPF</div>
<div>ATOMIC_POSITIONS crystal</div><div>Al 0.289285 0.289285 0.0</div><div>Al 0.289285 0.578571 0.0</div><div>Al 0.578571 0.289285 0.0</div><div>Al 0.578571 0.578571 0.0</div><div>Al 0.433928 0.433928 0.0</div><div>Al 0.289285 0.433928 0.5</div>
<div>Al 0.433928 0.289285 0.5</div><div>Al 0.578571 0.433928 0.5</div><div>Al 0.433928 0.578571 0.5</div></div><div style="color:rgb(51,0,153)"><div>K_POINTS gamma</div></div><div style="color:rgb(51,0,153)"><br></div><div style="color:rgb(51,0,153)">
Input file for calculating the conduction:</div><div style="color:rgb(51,0,153)"><br></div><div style="color:rgb(51,0,153)"><div>&inputcond</div><div>outdir='./tmp'</div><div>prefixl='lead2',</div><div>
prefixs='c7-al',</div><div>ikind=1,</div><div>energy0=1.0d0,</div><div>denergy=-0.05d0,</div><div>ewind=1.0d0,</div><div>tran_file='spin_con_up',</div><div>nz1 = 1,</div><div>epsproj = 1.d-3,</div><div>/</div>
<div> 1</div><div> 0.0 0.0 1.0</div><div>41</div></div><div style="color:rgb(51,0,153)"><br></div><div><font size="4"><b style="background-color:rgb(255,255,255)">output file for transmission:</b></font></div><div style="color:rgb(51,0,153)">
<br></div><div style="color:rgb(51,0,153)"><div># E-Ef, T</div><div> 1.000000**********</div><div> 0.950000**********</div><div> 0.900000412.340267</div><div> 0.850000497.711187</div><div> 0.800000802.461207</div><div>
0.750000440.526889</div><div> 0.700000958.543158</div><div> 0.650000389.683665</div><div> 0.600000908.336839</div><div> 0.550000586.578929</div><div> 0.500000362.790961</div><div> 0.450000268.789968</div><div> 0.400000174.116786</div>
<div> 0.350000265.822178</div><div> 0.300000**********</div><div> 0.250000171.305651</div><div> 0.200000**********</div><div> 0.150000559.105443</div><div> 0.100000**********</div><div> 0.050000**********</div><div>
0.000000**********</div><div> -0.050000**********</div><div> -0.100000**********</div><div> -0.150000866.786899</div><div> -0.200000**********</div><div> -0.250000**********</div><div> -0.300000378.547020</div><div> -0.350000268.718613</div>
<div> -0.400000162.547897</div><div> -0.450000131.448607</div><div> -0.500000199.233657</div><div> -0.550000532.739318</div><div> -0.600000145.867531</div><div> -0.650000**********</div><div> -0.700000915.016527</div><div>
-0.750000376.695715</div><div> -0.800000**********</div><div> -0.850000**********</div><div> -0.900000**********</div><div> -0.950000**********</div><div> -1.000000**********</div><div><br></div><div>Thanks and regards. </div>
<div>Pankaj.</div></div><div style="color:rgb(51,0,153)"><br></div><div><br></div>-- <br><font color="#000099">Pankaj Kumar<br>DST Project Fellow(Ph.D.)<br>Department of Physics<br>The LNM IIT Jaipur<br>Mob. No. +91 9736694726</font><br>
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