<html><head><meta http-equiv="Content-Type" content="text/html; charset=UTF-8"></head><body><div>,w a</div><div>dip Sawa Sw x assesses </div><div><br></div><div><br></div><div id="composer_signature"><div style="font-size:85%;color:#575757" dir="auto">Sent from my Samsung device</div></div><div><br></div><div style="font-size:100%;color:#000000"><!-- originalMessage --><div>-------- Original message --------</div><div>From: Sindhu ss <myresearch06@gmail.com> </div><div>Date: 3/22/17 6:45 PM (GMT-06:00) </div><div>To: pw_forum@pwscf.org </div><div>Subject: [Pw_forum] Fwd: Query in PWCOND calculation </div><div><br></div></div><meta http-equiv="Content-Type" content="text/html; charset=utf-8"><div dir="ltr"><div class="gmail_quote"><br><br><br><div dir="ltr"><div>Hello Team,</div><div><br></div><div>I am trying to run a transmission calculation for a slanted Au wire. Below are the input files. The scf and transmission calculations get completed without any errors. However, I see that the value of transmission is very low. Is it because there may be huge gap between the leads and scattering region when repetition occurs? Also during the transmission calculations, does the scattering region/leads repeat infinitely?</div><div><br></div><div>Please let me also know if PWCOND can give correct transmission outputs for slanted structures as in my example below.</div><div><br></div><div> </div><div><br></div><div>Left Lead:</div><div><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><font color="#000000" size="3"> </font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><font color="#000000" size="3">&control</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">calculation='scf'</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">restart_mode='from_scratch',</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">pseudo_dir ='C:/cygwin64/home/espresso-5.<wbr>4.0/pseudo/',</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">outdir='./SCRATCH'</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">prefix='AuleadL',</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><font color="#000000" size="3">/</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><font color="#000000" size="3">&SYSTEM</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">ibrav=6,</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">celldm(1)=15.0000034699d0, celldm(3)=0.3159999295d0,</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">nat=1,</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">ntyp=1,</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">ecutwfc = 25.0,</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">ecutrho = 150.0,</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">occupations = 'smearing',</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">smearing = 'methfessel-paxton',</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">degauss = 0.01</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">/</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">&electrons</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">conv_thr = 1.0d-8,</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">mixing_beta = 0.6</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">/</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><font color="#000000" size="3">ATOMIC_SPECIES</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">Au</font><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">196.966</font><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">Au.pz-rrkjus_aewfc.UPF</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><font color="#000000" size="3">ATOMIC_POSITIONS {alat}</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">Au</font><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">0.0000000000d0</font><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">0.0000000000d0</font><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">0.0000000000d0</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><font color="#000000" size="3"> </font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><font color="#000000" size="3">K_POINTS {automatic}</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><span><font color="#000000" size="3"> </font></span><font color="#000000" size="3">2 2 24 1 1 1</font></span></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><font color="#000000" size="3"> </font></span></p><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><font color="#000000" size="3"><br></font></span></p><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><font color="#000000" size="3">Right Lead:</font></span></p><p style="margin:0in 0in 0pt"><br></p><p style="font-family:"courier new";margin:0in 0in 0pt"><br></p><font color="#000000" size="3"><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"></font><span style="font-family:"courier new"">&CONTROL</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>calculation='scf'</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>restart_mode='from_scratch',</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>pseudo_dir ='C:/cygwin64/home/espresso-5.<wbr>4.0/pseudo/',</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>outdir='./SCRATCH'</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>prefix='AuleadR',</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new"">/</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""> </span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new"">&SYSTEM</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>ibrav=6,</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>celldm(1)=15.0000034699d0, celldm(3)=0.3159999295d0,</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>nat=1,</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>ntyp=1,</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>ecutwfc = 25.0,</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>ecutrho = 150.0,</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>occupations = 'smearing',</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>smearing = 'methfessel-paxton',</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>degauss = 0.01</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>/</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>&electrons</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>conv_thr = 1.0d-8,</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>mixing_beta = 0.6</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>/</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new"">ATOMIC_SPECIES</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>Au<span> </span>196.966<span> </span>Au.pz-rrkjus_aewfc.UPF</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""> </span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"></font><span style="font-family:"courier new"">ATOMIC_POSITIONS {alat}</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>Au<span> </span>0.0000000000d0<span> </span>0.3427134336d0<span> </span>0.0000000000d0</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""> </span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"></font><span style="font-family:"courier new"">K_POINTS {automatic}</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>2 2 24 1 1 1</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><br></span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><br></span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new"">SCATTERING:</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><br></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new"">&CONTROL</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>calculation='scf'</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>restart_mode='from_scratch',</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>pseudo_dir ='C:/cygwin64/home/espresso-5.<wbr>4.0/pseudo/',</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>outdir='./SCRATCH'</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>prefix ='Auwireslant',</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new"">/</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""> </span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new"">&SYSTEM</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>ibrav=6,</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>celldm(1)=15.0000034699d0, celldm(3)=1.8582302593d0,</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>nat=6,</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>ntyp=1,</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>ecutwfc=25.0d0,</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>ecutrho=150.0d0,</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>occupations='smearing',</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>smearing = 'methfessel-paxton',</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>degauss = 0.01</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new"">/</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""> </span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new"">&ELECTRONS</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>conv_thr = 1.0d-8,</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>mixing_beta = 0.6</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new"">/</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""> </span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new"">ATOMIC_SPECIES</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>Au<span> </span>196.966<span> </span>Au.pz-rrkjus_aewfc.UPF</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""> </span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new"">ATOMIC_POSITIONS {alat}</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>Au<span> </span>0.0000000000d0<span> </span>0.0000000000d0<span> </span>0.0000000000d0</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>Au<span> </span>0.0000000000d0<span> </span>0.0686098024d0<span> </span>0.3084614858d0</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>Au<span> </span>0.0000000000d0<span> </span>0.1372196048d0<span> </span>0.6169229716d0</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>Au<span> </span>0.0000000000d0<span> </span>0.2058294072d0<span> </span>0.9253844574d0</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>Au<span> </span>0.0000000000d0<span> </span>0.2744392095d0<span> </span>1.2338459431d0</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>Au<span> </span>0.0000000000d0<span> </span>0.3430490119d0<span> </span>1.5423074289d0</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""> </span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new"">K_POINTS {automatic}</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""><span> </span>2 2 4 1 1 1</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""> </span></p><p style="margin:0in 0in 0pt"><font face="Times New Roman" style="font-family:"courier new"">Transmission file:</font><font face="Times New Roman">&inputcond</font></p><p style="margin:0in 0in 0pt"><font face="Times New Roman"> outdir='./SCRATCH'</font></p><p style="margin:0in 0in 0pt"><font face="Times New Roman"> prefixl='AuleadL',</font></p><p style="margin:0in 0in 0pt"><font face="Times New Roman"> prefixr='AuleadR',</font></p><p style="margin:0in 0in 0pt"><font face="Times New Roman"> prefixs='Auwireslant',</font></p><p style="margin:0in 0in 0pt"><font face="Times New Roman"> tran_file='trans.auwireslant',</font></p><p style="margin:0in 0in 0pt"><font face="Times New Roman"> ikind = 2,</font></p><p style="margin:0in 0in 0pt"><font face="Times New Roman"> energy0 = 1.d0,</font></p><p style="margin:0in 0in 0pt"><font face="Times New Roman"> denergy=0.d0,</font></p><p style="margin:0in 0in 0pt"><font face="Times New Roman"> ewind=4.d0,</font></p><p style="margin:0in 0in 0pt"><font face="Times New Roman"> epsproj=1.d-4,</font></p><p style="margin:0in 0in 0pt"><font face="Times New Roman"> nz1 = 2,</font></p><p style="margin:0in 0in 0pt"><font face="Times New Roman"> /</font></p><p style="margin:0in 0in 0pt"><font face="Times New Roman"> 1</font></p><p style="margin:0in 0in 0pt"><font face="Times New Roman"> 0.0 0.0 1.0</font></p><p style="margin:0in 0in 0pt"><font face="Times New Roman"> 25</font></p><div style="font-family:"courier new""><br></div><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""> </span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span><br></span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""> Regards,</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new"">S.S</span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p><p style="font-family:"courier new";margin:0in 0in 0pt"><span style="font-family:"courier new""> </span></p><p style="font-family:"courier new";margin:0in 0in 0pt"><font face="Times New Roman"><br></font></p></font><p style="font-family:"courier new";margin:0in 0in 0pt"><span><br></span></p><p style="margin:0in 0in 0pt"><br></p><font color="#000000" face="Times New Roman" size="3"></font><p style="margin:0in 0in 0pt"><span style="font-family:"courier new""><font color="#000000" size="3"> </font></span></p></div></div>
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