<div dir="ltr"><div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"><br></span></div><span style="background-color:rgb(255,255,255)"><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">Dear </span>Gulcin,</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px">
<br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px">Please run three scf in three different out directory like as,</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px">
1) graphene+Li</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px">2)graphene</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px">
3)Li</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px"><br></div><div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">Then run three post processing by pp.x</span></font></div>
<div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">1) </span></font><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px">graphene+Li</span></div>
<div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px">2)graphene</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px">3)Li</div></div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px">Then, run a final post processing by pp.x</div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px">The final input looking like one pasted below,</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px">
<br></div><div><div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px"> &inputpp</span></font></div><div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">/</span></font></div>
<div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">&plot</span></font></div><div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">nfile=3</span></font></div>
<div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">filepp(1)='all.charge'</span></font></div><div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">filepp(2)='Li.charge'</span></font></div>
<div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">filepp(3)='graphene.charge'</span></font></div><div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">weight(1)=1</span></font></div>
<div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">weight(2)=-1</span></font></div><div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">weight(3)=-1</span></font></div>
<div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">iflag=3</span></font></div><div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">output_format=5</span></font></div>
<div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">fileout='chden.xsf'</span></font></div><div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">/</span></font></div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px"><br></div></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px">Finally, plot chden.xsf file.</div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px">I hope it will help you.</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px"><br></div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px">Kaloni</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px">
KAUST, KSA</div></span><span style="background-color:rgb(255,255,255)"><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px"><br></div></span><span style="background-color:rgb(255,255,255)"><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px">
<br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px"><br></div></span><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">Message: 6</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">Date: Fri, 6 Jul 2012 12:42:23 -0400</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">From: Gulcin Kucukdalyan <</span><a href="mailto:gkucukdalyan@gmail.com" style="color:rgb(17,85,204);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">gkucukdalyan@gmail.com</a><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">></span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">Subject: [Pw_forum] Charge Density of the Graphene-Lithium System</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">To: PWSCF Forum <</span><a href="mailto:pw_forum@pwscf.org" style="color:rgb(17,85,204);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">pw_forum@pwscf.org</a><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">></span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">Message-ID:</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> <</span><a href="mailto:CAOwUK0BbefkXzwtcfP106gFa3mEBQqOUtcW9MKjGNMRkJJZH9Q@mail.gmail.com" style="color:rgb(17,85,204);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">CAOwUK0BbefkXzwtcfP106gFa3mEBQqOUtcW9MKjGNMRkJJZH9Q@mail.gmail.com</a><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">></span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">Content-Type: text/plain; charset="iso-8859-1"</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">Hi All,</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">I am trying to calculate the charge density of the graphene -lithium system</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">by showing the negative and positive regions on it. When i uploaded the</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">below input file to Xcrysden i cannnot see either the negative and</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">positive regions nor the charge flow on 3D Xccrysden figure. How should i</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">modify my file to do so?</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">Thansk in advance,</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">Gulcin</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"># self-consistent calculation</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> cat > </span><a href="http://gli.scf.in/" target="_blank" style="color:rgb(17,85,204);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">gli.scf.in</a><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> << EOF</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> &control</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> calculation = 'scf'</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> restart_mode='from_scratch',</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> prefix='gli',</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> pseudo_dir = '$PSEUDO_DIR/',</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> outdir='$TMP_DIR/'</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> /</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> &system</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> ibrav= 4, celldm(1) =8.0777, celldm(3)=0.83305, nat= 7, ntyp= 2,</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> ecutwfc =60.0,</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> ecutrho = 500.0</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> occupations='smearing', smearing='methfessel-paxton', degauss=0.02</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> /</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> &electrons</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> mixing_mode = 'plain'</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> mixing_beta = 0.7</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> conv_thr = 1.0d-7</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> /</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">ATOMIC_SPECIES</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> C 12.0107 C.pz-rrkjus.UPF</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> Li 6.9142 Li.pz-n-vbc.UPF</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">ATOMIC_POSITIONS</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">C -0.000169177 -0.000292351 0.000000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">C 0.333413183 -0.000292351 0.000000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">C 0.500204479 0.288597992 0.000000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">C 0.333413183 0.577488334 0.000000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">C -0.000169177 0.577488334 0.000000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">C -0.166960373 0.288597992 0.000000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">Li 0.166621953 0.288597992 0.416524683</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">K_POINTS AUTOMATIC</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">5 5 6 0 0 0</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">EOF</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> $ECHO " running the scf calculation for Gr-Li...\c"</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> $PW_COMMAND < </span><a href="http://gli.scf.in/" target="_blank" style="color:rgb(17,85,204);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">gli.scf.in</a><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> > gli.scf.out</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> check_failure $?</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> $ECHO " done"</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"># post-processing for charge density</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">cat > </span><a href="http://gli.pp.in/" target="_blank" style="color:rgb(17,85,204);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">gli.pp.in</a><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> << EOF</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> &inputpp</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> prefix = 'gli'</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> outdir = '$TMP_DIR/'</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> filplot = 'gli.pp'</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> plot_num= 7</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> kpoint = 1</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> kband = 14</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> spin_component = 0</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">/</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> &plot</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> nfile = 1</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> filepp(1) = 'gli.pp'</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> weight(1) = 1.0</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> iflag = 3</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> output_format = 5</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> fileout = 'gli.xsf'</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)"> /</span><br><br><br>
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