<div dir="ltr"><div class="gmail_default" style=""><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">dear experts </font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">please look into this matter. i tried to calculate dos for C60 fullerene. i couldnt get dos plot for the dos file it shows zero values.but pdos files are created and it shows the proper values.please anyone suggest me why the dos not creating for C60 fullerene but why pdos?.. i attached all the i/0 files below.</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"><br></font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">input for scf </font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">&CONTROL</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> calculation = 'scf' ,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> outdir = '/home/kathirvel/espresso/tmp',</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> pseudo_dir = '/home/kathirvel/espresso/pseudo',</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> prefix = 'pristine-c60',</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> etot_conv_thr = 1.0D-5,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> forc_conv_thr = 1.0D-4,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> tprnfor=.TRUE.</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> /</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> &SYSTEM</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> ibrav = 1,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> A = 15.0, </font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> nat =60,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> ntyp = 1,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> ecutwfc = 30,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> exxdiv_treatment = 'gygi-baldereschi' ,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> occupations='smearing',</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> smearing='gaussian',</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> degauss=0.02,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> nbnd = 250 ,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> input_dft = 'BLYP'</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">/</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> &ELECTRONS</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> electron_maxstep=200,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> mixing_mode = 'plain' ,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> mixing_beta = 0.7 ,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> diagonalization = 'cg' ,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> conv_thr = 1.0e-6,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> mixing_ndim=10,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">/</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">ATOMIC_SPECIES</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> C 12.01070 C.blyp-mt.UPF </font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">ATOMIC_POSITIONS angstrom</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 6.959655746 6.431907511 4.129511211</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 8.408038419 6.444087937 4.198870599</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 8.845501865 7.826112000 4.194423210</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 7.668020284 8.669760429 4.121843568</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 6.501640166 7.807637704 4.081089778</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 5.336728690 8.177837650 4.754424663</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 6.234691358 5.478985657 4.847098142</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 9.077280488 5.503343409 4.983026863</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 9.935422369 8.216642727 4.973837318</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 7.625662322 9.870920250 4.832615262</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 10.209927060 5.908179257 5.792952050</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 10.630492338 7.238867238 5.789054701</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 9.891728521 9.463723431 5.711801281</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 8.758092184 10.275208694 5.643756558</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 6.414695122 10.253599147 5.532887941</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 5.292502234 9.424153019 5.494418480</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 4.584126214 7.187430244 5.500338602</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 5.023224256 5.863229964 5.544157161</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 6.929507283 4.501088023 5.661669818</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 8.323871600 4.513503243 5.727648430</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 6.147832230 4.279961524 6.862110502</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 4.969049748 5.121446184 6.788979655</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 8.991238080 4.306411228 6.998050166</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 10.157057933 5.168128818 7.038439626</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 11.015339580 7.881894871 7.030318302</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 10.558208643 9.256511845 6.983315692</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 8.246647452 10.910080915 6.844287763</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 6.797966394 10.897213377 6.774858067</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 4.511221523 9.204227473 6.695966562</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 4.072912178 7.821775326 6.699842510</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 6.789617424 4.078156092 8.085103843</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 8.239070203 4.092133687 8.153460382</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 10.526430857 5.787484638 8.233462651</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 10.964157676 7.170424215 8.230393808</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 10.066463183 9.867991326 8.138125287</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 8.888171354 10.710063423 8.067794638</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 4.880106435 9.823680776 7.890680789</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 6.045471046 10.685397436 7.931292355</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 4.478946772 5.732519231 7.944142426</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 4.020745691 7.108631401 7.898140492</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 8.623915340 4.735026559 9.394793075</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 9.746344399 5.564743079 9.435173135</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 5.146195824 5.525557154 9.214402545</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 6.279710630 4.713539762 9.284277622</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 4.405340408 7.752296844 9.139260658</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 4.826679916 9.083390722 9.136237506</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 6.713008632 10.478356840 9.201984980</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 8.107230542 10.491468941 9.270845481</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 10.456224925 7.803852294 9.430938925</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 10.014267186 9.127724632 9.385140362</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 7.412611989 5.119400327 10.093157196</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 5.101323617 6.773430876 9.951761915</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 5.959886486 9.487261017 9.946141483</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 8.802929200 9.512284734 10.083900464</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 9.701329353 6.811991088 10.173501182</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 6.628781569 8.545528749 10.729657560</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 8.077992988 8.557459738 10.798735069</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 8.534614549 7.182363506 10.842860631</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 7.368640419 6.319948142 10.803118240</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">C 6.191209110 7.162723674 10.732220819</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"><br></font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">K_POINTS automatic </font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">1 1 1 0 0 0 </font></div><div style="color:rgb(56,118,29);font-family:monospace,monospace"><br></div><div style="color:rgb(56,118,29);font-family:monospace,monospace">input for nscf</div><div style="color:rgb(56,118,29);font-family:monospace,monospace"><br></div><div style=""><div style=""><font color="#38761d" face="monospace, monospace"> &CONTROL</font></div><div style=""><font color="#38761d" face="monospace, monospace"> calculation = 'nscf' ,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> outdir = '/home/kathirvel/espresso/tmp',</font></div><div style=""><font color="#38761d" face="monospace, monospace"> pseudo_dir = '/home/kathirvel/espresso/pseudo',</font></div><div style=""><font color="#38761d" face="monospace, monospace"> prefix = 'pristine-c60',</font></div><div style=""><font color="#38761d" face="monospace, monospace"> etot_conv_thr = 1.0D-5,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> forc_conv_thr = 1.0D-4,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> /</font></div><div style=""><font color="#38761d" face="monospace, monospace"> &SYSTEM</font></div><div style=""><font color="#38761d" face="monospace, monospace"> ibrav = 1,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> A = 15.0, </font></div><div style=""><font color="#38761d" face="monospace, monospace"> nat =60,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> ntyp = 1,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> ecutwfc = 30,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> exxdiv_treatment = 'gygi-baldereschi' ,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> occupations='tetrahedra',</font></div><div style=""><font color="#38761d" face="monospace, monospace"> degauss=0.02,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> nbnd = 250 ,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> input_dft = 'BLYP'</font></div><div style=""><font color="#38761d" face="monospace, monospace">/</font></div><div style=""><font color="#38761d" face="monospace, monospace"> &ELECTRONS</font></div><div style=""><font color="#38761d" face="monospace, monospace"> electron_maxstep=200,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> mixing_mode = 'plain' ,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> mixing_beta = 0.7 ,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> diagonalization = 'cg' ,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> conv_thr = 1.0e-6,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> mixing_ndim=10,</font></div><div style=""><font color="#38761d" face="monospace, monospace">/</font></div><div style=""><font color="#38761d" face="monospace, monospace">ATOMIC_SPECIES</font></div><div style=""><font color="#38761d" face="monospace, monospace"> C 12.01070 C.blyp-mt.UPF </font></div><div style=""><font color="#38761d" face="monospace, monospace">ATOMIC_POSITIONS angstrom</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 6.959655746 6.431907511 4.129511211</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 8.408038419 6.444087937 4.198870599</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 8.845501865 7.826112000 4.194423210</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 7.668020284 8.669760429 4.121843568</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 6.501640166 7.807637704 4.081089778</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 5.336728690 8.177837650 4.754424663</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 6.234691358 5.478985657 4.847098142</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 9.077280488 5.503343409 4.983026863</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 9.935422369 8.216642727 4.973837318</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 7.625662322 9.870920250 4.832615262</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 10.209927060 5.908179257 5.792952050</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 10.630492338 7.238867238 5.789054701</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 9.891728521 9.463723431 5.711801281</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 8.758092184 10.275208694 5.643756558</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 6.414695122 10.253599147 5.532887941</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 5.292502234 9.424153019 5.494418480</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 4.584126214 7.187430244 5.500338602</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 5.023224256 5.863229964 5.544157161</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 6.929507283 4.501088023 5.661669818</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 8.323871600 4.513503243 5.727648430</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 6.147832230 4.279961524 6.862110502</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 4.969049748 5.121446184 6.788979655</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 8.991238080 4.306411228 6.998050166</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 10.157057933 5.168128818 7.038439626</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 11.015339580 7.881894871 7.030318302</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 10.558208643 9.256511845 6.983315692</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 8.246647452 10.910080915 6.844287763</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 6.797966394 10.897213377 6.774858067</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 4.511221523 9.204227473 6.695966562</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 4.072912178 7.821775326 6.699842510</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 6.789617424 4.078156092 8.085103843</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 8.239070203 4.092133687 8.153460382</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 10.526430857 5.787484638 8.233462651</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 10.964157676 7.170424215 8.230393808</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 10.066463183 9.867991326 8.138125287</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 8.888171354 10.710063423 8.067794638</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 4.880106435 9.823680776 7.890680789</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 6.045471046 10.685397436 7.931292355</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 4.478946772 5.732519231 7.944142426</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 4.020745691 7.108631401 7.898140492</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 8.623915340 4.735026559 9.394793075</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 9.746344399 5.564743079 9.435173135</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 5.146195824 5.525557154 9.214402545</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 6.279710630 4.713539762 9.284277622</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 4.405340408 7.752296844 9.139260658</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 4.826679916 9.083390722 9.136237506</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 6.713008632 10.478356840 9.201984980</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 8.107230542 10.491468941 9.270845481</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 10.456224925 7.803852294 9.430938925</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 10.014267186 9.127724632 9.385140362</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 7.412611989 5.119400327 10.093157196</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 5.101323617 6.773430876 9.951761915</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 5.959886486 9.487261017 9.946141483</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 8.802929200 9.512284734 10.083900464</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 9.701329353 6.811991088 10.173501182</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 6.628781569 8.545528749 10.729657560</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 8.077992988 8.557459738 10.798735069</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 8.534614549 7.182363506 10.842860631</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 7.368640419 6.319948142 10.803118240</font></div><div style=""><font color="#38761d" face="monospace, monospace">C 6.191209110 7.162723674 10.732220819</font></div><div style=""><font color="#38761d" face="monospace, monospace"><br></font></div><div style=""><font color="#38761d" face="monospace, monospace">K_POINTS automatic </font></div><div style=""><font color="#38761d" face="monospace, monospace">1 1 1 0 0 0 </font></div><div style=""><div style=""><font color="#38761d" face="monospace, monospace"><br></font></div><div style=""><font color="#38761d" face="monospace, monospace">&dos</font></div><div style=""><font color="#38761d" face="monospace, monospace"> outdir = '/home/kathirvel/espresso/tmp/' ,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> prefix= 'pristine-c60',</font></div><div style=""><font color="#38761d" face="monospace, monospace"> fildos='pristine-c60.dos',</font></div><div style=""><font color="#38761d" face="monospace, monospace"> Emin=-25,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> Emax=25.0,</font></div><div style=""><font color="#38761d" face="monospace, monospace"> DeltaE=0.1</font></div><div style=""><font color="#38761d" face="monospace, monospace">/</font></div><div style=""><div style=""><font color="#38761d" face="monospace, monospace"><b style="background-color:rgb(255,242,204)">out put</b></font></div><div style=""><font color="#38761d" face="monospace, monospace"> Program DOS v.5.0 starts on 25Sep2015 at 10:37:15 </font></div><div style=""><font color="#38761d" face="monospace, monospace"><br></font></div><div style=""><font color="#38761d" face="monospace, monospace"> This program is part of the open-source Quantum ESPRESSO suite</font></div><div style=""><font color="#38761d" face="monospace, monospace"> for quantum simulation of materials; please cite</font></div><div style=""><font color="#38761d" face="monospace, monospace"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</font></div><div style=""><font color="#38761d" face="monospace, monospace"> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </font></div><div style=""><font color="#38761d" face="monospace, monospace"> in publications or presentations arising from this work. More details at</font></div><div style=""><font color="#38761d" face="monospace, monospace"> <a href="http://www.quantum-espresso.org/quote.php">http://www.quantum-espresso.org/quote.php</a></font></div><div style=""><font color="#38761d" face="monospace, monospace"><br></font></div><div style=""><font color="#38761d" face="monospace, monospace"> Parallel version (MPI), running on 8 processors</font></div><div style=""><font color="#38761d" face="monospace, monospace"> R & G space division: proc/pool = 8</font></div><div style=""><font color="#38761d" face="monospace, monospace"><br></font></div><div style=""><font color="#38761d" face="monospace, monospace"> Info: using nr1, nr2, nr3 values from input</font></div><div style=""><font color="#38761d" face="monospace, monospace"><br></font></div><div style=""><font color="#38761d" face="monospace, monospace"> Info: using nr1s, nr2s, nr3s values from input</font></div><div style=""><font color="#38761d" face="monospace, monospace"><br></font></div><div style=""><font color="#38761d" face="monospace, monospace"> IMPORTANT: XC functional enforced from input :</font></div><div style=""><font color="#38761d" face="monospace, monospace"> Exchange-correlation = BLYP ( 1 3 1 3 0)</font></div><div style=""><font color="#38761d" face="monospace, monospace"> EXX-fraction = 0.00</font></div><div style=""><font color="#38761d" face="monospace, monospace"> Any further DFT definition will be discarded</font></div><div style=""><font color="#38761d" face="monospace, monospace"> Please, verify this is what you really want</font></div><div style=""><font color="#38761d" face="monospace, monospace"><br></font></div><div style=""><font color="#38761d" face="monospace, monospace"> </font></div><div style=""><font color="#38761d" face="monospace, monospace"> Parallelization info</font></div><div style=""><font color="#38761d" face="monospace, monospace"> --------------------</font></div><div style=""><font color="#38761d" face="monospace, monospace"> sticks: dense smooth PW G-vecs: dense smooth PW</font></div><div style=""><font color="#38761d" face="monospace, monospace"> Min 960 960 239 63234 63234 7884</font></div><div style=""><font color="#38761d" face="monospace, monospace"> Max 961 961 242 63237 63237 7885</font></div><div style=""><font color="#38761d" face="monospace, monospace"> Sum 7685 7685 1917 505887 505887 63077</font></div><div style=""><font color="#38761d" face="monospace, monospace"> </font></div><div style=""><font color="#38761d" face="monospace, monospace"><br></font></div><div style=""><font color="#38761d" face="monospace, monospace"> Tetrahedra used</font></div><div style=""><font color="#38761d" face="monospace, monospace"><br></font></div><div style=""><font color="#38761d" face="monospace, monospace">dos file</font></div><div style="color:rgb(56,118,29);font-family:monospace,monospace"><div># E (eV) dos(E) Int dos(E)</div><div>-25.000 0.0000E+00 0.0000E+00</div><div>-24.900 0.0000E+00 0.0000E+00</div><div>-24.800 0.0000E+00 0.0000E+00</div><div>-24.700 0.0000E+00 0.0000E+00</div><div>-24.600 0.0000E+00 0.0000E+00</div><div>-24.500 0.0000E+00 0.0000E+00</div><div>-24.400 0.0000E+00 0.0000E+00</div><div>-24.300 0.0000E+00 0.0000E+00</div><div>-24.200 0.0000E+00 0.0000E+00</div><div>-24.100 0.0000E+00 0.0000E+00</div><div>-24.000 0.0000E+00 0.0000E+00</div><div>-23.900 0.0000E+00 0.0000E+00</div><div>-23.800 0.0000E+00 0.0000E+00</div><div>-23.700 0.0000E+00 0.0000E+00</div><div>-23.600 0.0000E+00 0.0000E+00</div><div>-23.500 0.0000E+00 0.0000E+00</div><div>-23.400 0.0000E+00 0.0000E+00</div><div>-23.300 0.0000E+00 0.0000E+00</div><div>-23.200 0.0000E+00 0.0000E+00</div></div></div></div></div></div><div><br></div><div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(56,118,29)">PDOS out put</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(56,118,29)"># E (eV) dosup(E) dosdw(E) pdosup(E) pdosdw(E)</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(56,118,29)">-23.818 -0.192E-02 -0.192E-02 -0.190E-02 -0.191E-02</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(56,118,29)">-23.768 -0.479E-02 -0.479E-02 -0.476E-02 -0.476E-02</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(56,118,29)">-23.718 -0.110E-01 -0.110E-01 -0.109E-01 -0.109E-01</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(56,118,29)">-23.668 -0.232E-01 -0.232E-01 -0.230E-01 -0.230E-01</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(56,118,29)">-23.618 -0.445E-01 -0.445E-01 -0.442E-01 -0.442E-01</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(56,118,29)">-23.568 -0.772E-01 -0.772E-01 -0.766E-01 -0.766E-01</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(56,118,29)">-23.518 -0.119E+00 -0.119E+00 -0.118E+00 -0.118E+00</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(56,118,29)">-23.468 -0.158E+00 -0.158E+00 -0.157E+00 -0.157E+00</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(56,118,29)">-23.418 -0.168E+00 -0.168E+00 -0.167E+00 -0.167E+00</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(56,118,29)">-23.368 -0.107E+00 -0.107E+00 -0.107E+00 -0.107E+00</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(56,118,29)">-23.318 0.753E-01 0.754E-01 0.748E-01 0.749E-01</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(56,118,29)">-23.268 0.420E+00 0.420E+00 0.417E+00 0.417E+00</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(56,118,29)">-23.218 0.931E+00 0.931E+00 0.924E+00 0.924E+00</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(56,118,29)">-23.168 0.155E+01 0.155E+01 0.154E+01 0.154E+01</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(56,118,29)">-23.118 0.217E+01 0.217E+01 0.215E+01 0.215E+01</div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div style="text-align:left"><em><font color="#999999" style="background-color:rgb(243,243,243)">Best regards,</font></em></div><div style="text-align:left"><em><font color="#999999" style="background-color:rgb(243,243,243)">Rajkamal.A.</font></em></div><div style="text-align:left"><em><font color="#999999" style="background-color:rgb(243,243,243)">Research Scholar,(SRM UNIV).</font></em></div></div></div></div></div>
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