<div dir="ltr"><div>Dear
<span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif">Asad,</span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif"><br></span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif">You can go to the PWCOND directory and can find examples on pwcond there. </span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif">I am pasting a sample input below</span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif">&inputcond<br> outdir='./',<br> prefixl='SiACW9Fe',<br> prefixs='SiACW9Fe',<br> tran_file='trans.SiFe',<br> ikind=1,<br> energy0=-2d0, !The initial energy, measured in eV from the Fermi energy.<br> denergy=-0.1d0, !The step in energy. If denergy=0.0 the energy is read from the list, see below.<br> ewind=1.d0, !The larger ewind the higher accuracy.<br> epsproj=1.d-3, !The smaller epsproj the higher accuracy.<br> nz1 = 1 !The bigger nz1 the higher accuracy.<br> /<br> 1<br> 0.0 0.0 1.0<br> 100</span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif"><br></span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif">Remember for calculating conductance you have to do scf calculations for lead and scattering (channel) region separately. Go through all the examples and study the input descriptions.<br></span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif"><br></span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif">Ankit Sirohi,</span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif">Research Scholar,<br></span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif">Department of Electrical Engineering,</span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif">IIT Patna<br></span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif"><br></span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif"><br></span></span></span></div>
</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jan 21, 2021 at 12:27 AM hamed asadi <<a href="mailto:hamedasadi70@gmail.com" target="_blank">hamedasadi70@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><div><div style="font-family:"arial","helvetica",sans-serif;font-size:12pt;color:rgb(0,0,0)"><div><div><div><div style="font-family:"arial","helvetica",sans-serif;font-size:12pt;color:rgb(0,0,0)"><div>Dear QE experts;</div><div><span style="font-size:12pt">I am trying to run pwcond.x for doped graphene but I have no idea about how to create input file. <span style="color:rgb(0,0,0);font-family:"roboto","robotodraft","helvetica","arial",sans-serif;font-style:normal;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:pre-wrap;word-spacing:0px">Does anyone have an input file or</span><span style="color:rgb(0,0,0);font-family:"roboto","robotodraft","helvetica","arial",sans-serif;font-style:normal;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:pre-wrap;word-spacing:0px"> a tutorial for it?</span></span><div><br></div></div><div><div>&control</div><div> title = 'GRCo33'</div><div> calculation = 'scf'</div><div> restart_mode = 'from_scratch'</div><div> outdir = '/home/hamed/Desktop/final/GRBCo33/out'</div><div> pseudo_dir = '/home/hamed/Desktop/ps'</div><div> prefix = 'scf'</div><div> tstress = .true.</div><div> tprnfor = .true.</div><div>/</div><div>&SYSTEM</div><div> a = 7.35885e+00</div><div> angle1(3) = 0.00000e+00</div><div> angle2(3) = 0.00000e+00</div><div> c = 1.20000e+01</div><div> degauss = 1.00000e-02</div><div> ecutrho = 3.00000e+02</div><div> ecutwfc = 3.50000e+01</div><div> ibrav = 4</div><div> nat = 19</div><div> nspin = 2</div><div> ntyp = 3</div><div> occupations = "smearing"</div><div> smearing = "methfessel-paxton"</div><div> starting_magnetization(1) = 0.00000e+00</div><div> starting_magnetization(3) = 1.00000e+00</div><div>/</div><div>&electrons</div><div> conv_thr = 1e-6</div><div> mixing_mode = 'plain'</div><div> mixing_beta = 0.7</div><div> diagonalization = 'david'</div><div>/</div><div>K_POINTS {automatic}</div><div> <span id="gmail-m_-79868849522366749gmail-m_6389542399837853567gmail-OBJ_PREFIX_DWT414_com_zimbra_phone"><span id="gmail-m_-79868849522366749gmail-m_6389542399837853567gmail-OBJ_PREFIX_DWT465_com_zimbra_phone"><a href="callto:6%206%201%200%200%200" target="_blank">6 6 1 0 0 0</a></span></span><br></div><div>ATOMIC_SPECIES</div><div>C 12.01070 C.pbe-tm-gipaw.UPF</div><div>B 10.81100 B.pbe-tm-gipaw.UPF</div><div>Co 58.93320 Co.pbe-sp-mt_gipaw.UPF</div><div>ATOMIC_POSITIONS {angstrom}</div><div>C -<span id="gmail-m_-79868849522366749gmail-m_6389542399837853567gmail-OBJ_PREFIX_DWT415_com_zimbra_phone"><span 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id="gmail-m_-79868849522366749gmail-m_6389542399837853567gmail-OBJ_PREFIX_DWT481_com_zimbra_phone"><a href="callto:3.695648%203.543177" target="_blank">3.695648 3.543177</a></span></span> 6.177718</div><div>C <span id="gmail-m_-79868849522366749gmail-m_6389542399837853567gmail-OBJ_PREFIX_DWT431_com_zimbra_phone"><span id="gmail-m_-79868849522366749gmail-m_6389542399837853567gmail-OBJ_PREFIX_DWT482_com_zimbra_phone"><a href="callto:2.492844%204.272554" target="_blank">2.492844 4.272554</a></span></span> 6.125870</div><div>C <span id="gmail-m_-79868849522366749gmail-m_6389542399837853567gmail-OBJ_PREFIX_DWT432_com_zimbra_phone"><span id="gmail-m_-79868849522366749gmail-m_6389542399837853567gmail-OBJ_PREFIX_DWT483_com_zimbra_phone"><a href="callto:2.462655%205.678960" target="_blank">2.462655 5.678960</a></span></span> 6.177885</div><div>Co <span id="gmail-m_-79868849522366749gmail-m_6389542399837853567gmail-OBJ_PREFIX_DWT433_com_zimbra_phone"><span id="gmail-m_-79868849522366749gmail-m_6389542399837853567gmail-OBJ_PREFIX_DWT484_com_zimbra_phone"><a href="callto:1.226061%203.541743" target="_blank">1.226061 3.541743</a></span></span> 7.799283</div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif"><br></span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif"><br></span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif">Thanks in advance,</span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif">H. Asadi</span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif">KN Toosi univesity of technology,</span></span></span></div><div><span style="text-indent:0px"><span style="white-space:pre-wrap"><span style="font-family:"roboto","robotodraft","helvetica","arial",sans-serif"><span id="gmail-m_-79868849522366749gmail-m_6389542399837853567gmail-OBJ_PREFIX_DWT434_ZmEmailObjectHandler"><span id="gmail-m_-79868849522366749gmail-m_6389542399837853567gmail-OBJ_PREFIX_DWT435_ZmEmailObjectHandler"><span id="gmail-m_-79868849522366749gmail-m_6389542399837853567gmail-OBJ_PREFIX_DWT485_ZmEmailObjectHandler"><span id="gmail-m_-79868849522366749gmail-m_6389542399837853567gmail-OBJ_PREFIX_DWT486_ZmEmailObjectHandler"><a href="mailto:Hasadi@mail.kntu.ac.ir" target="_blank">Hasadi@mail.kntu.ac.ir</a>.</span></span></span></span></span></span></span></div></div></div></div></div></div></div></div></div></div>
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