<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 class="gmail-JLqJ4b gmail-ChMk0b" 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 class="gmail-JLqJ4b gmail-ChMk0b" 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 class="gmail-Object" id="gmail-OBJ_PREFIX_DWT414_com_zimbra_phone"><span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT465_com_zimbra_phone"><a href="callto:6 6 1 0 0 0">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 class="gmail-Object" id="gmail-OBJ_PREFIX_DWT415_com_zimbra_phone"><span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT466_com_zimbra_phone"><a href="callto:0.001495 0.001807">0.001495   0.001807</a></span></span>   6.207587</div><div>C      -<span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT416_com_zimbra_phone"><span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT467_com_zimbra_phone"><a href="callto:0.006545 1.402197">0.006545   1.402197</a></span></span>   6.177905</div><div>C      -<span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT417_com_zimbra_phone"><span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT468_com_zimbra_phone"><a href="callto:1.229485 2.123365">1.229485   2.123365</a></span></span>   6.163627</div><div>C      -<span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT418_com_zimbra_phone"><span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT469_com_zimbra_phone"><a href="callto:1.242723 3.543179">1.242723   3.543179</a></span></span>   6.177845</div><div>C      -<span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT419_com_zimbra_phone"><span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT470_com_zimbra_phone"><a href="callto:2.452954 4.247929">2.452954   4.247929</a></span></span>   6.207810</div><div>C      -<span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT420_com_zimbra_phone"><span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT471_com_zimbra_phone"><a href="callto:2.452958 5.665820">2.452958   5.665820</a></span></span>   6.207489</div><div>C       <span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT421_com_zimbra_phone"><span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT472_com_zimbra_phone"><a href="callto:2.454385 0.001798">2.454385   0.001798</a></span></span>   6.207791</div><div>C       <span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT422_com_zimbra_phone"><span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT473_com_zimbra_phone"><a href="callto:2.459594 1.402265">2.459594   1.402265</a></span></span>   6.177717</div><div>C       <span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT423_com_zimbra_phone"><span class="gmail-Object" id="gmail-OBJ_PREFIX_DWT474_com_zimbra_phone"><a href="callto:1.226519 2.079287">1.226519   2.079287</a></span></span>   6.125905</div><div>B       <span c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