<html><head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Actually, at a closer look, and under any lighting, you are much more handsome than Brad Pitt. SB<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 11 Nov 2021, at 19:21, Nicola Marzari via users <<a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Dear Tarik,</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">DFT is not a theory that describes electronic excitations - there is only the total charge density in DFT, and it describes the ground state.</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">If you use Kohn-Sham DFT to approximate the kinetic energy functional introducing the non-interacting Kohn-Sham particles, these lead to band dispersions that look a bit like the quasiparticle excitations you are looking for.</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Here, "look like" is in the same sense that I look like Brad Pitt, under proper lightning. A fleeting illusion, that can be occasionally oversold as a viable approximation. But 1.18 eV is what it is, at the end.</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">There is not much that we can do, a part from switching to theories and methods that describe electronic excitations.</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Hope this helps,</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span class="Apple-tab-span" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: pre; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"> </span><span class="Apple-tab-span" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: pre; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"> </span><span class="Apple-tab-span" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: pre; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"> </span><span class="Apple-tab-span" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: pre; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"> </span><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">nicola</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">On 11/11/2021 19:03, Tarik wrote:</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><blockquote type="cite" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">Dear Experts,<br class="">Kindly go through my preceding mail and suggest ways to make the obtained values better. It is really important to me.<br class="">Thanking you,<br class="">Tarik<br class="">On Thu 11 Nov, 2021, 9:43 AM Tarik, <<a href="mailto:bitringfs@gmail.com" class="">bitringfs@gmail.com</a><<a href="mailto:bitringfs@gmail.com" class="">mailto:bitringfs@gmail.com</a>>> wrote:<br class=""> Dear Experts,<br class=""> I am trying to find the band gap of a material (a supercell of it)<br class=""> and I am getting the value 1.12 eV whereas the experimental value of<br class=""> the same is 1.8 eV. Yes, DFT does underestimate the values but it is<br class=""> too less! It should at least be close to 1.8 eV. So can you please<br class=""> suggest ways to improve this value?<br class=""> I am using PBE-sol pseudopotentials.<br class=""> This is how my scf input file looks like:<br class=""> &CONTROL<br class=""> calculation = 'scf'<br class=""> etot_conv_thr = 1.3500000000d-04<br class=""> forc_conv_thr = 1.0000000000d-05<br class=""> outdir = './outdir'<br class=""> prefix = 'basic'<br class=""> pseudo_dir = './'<br class=""> tprnfor = .true.<br class=""> tstress = .true.<br class=""> verbosity = 'high'<br class=""> /<br class=""> &SYSTEM<br class=""> degauss = 1.4699723600d-02<br class=""> ecutrho = 3.2000000000d+02<br class=""> ecutwfc = 4.0000000000d+01<br class=""> ibrav = 0<br class=""> nat = 135<br class=""> nosym = .false.<br class=""> ntyp = 3<br class=""> occupations = 'smearing'<br class=""> smearing = 'cold'<br class=""> /<br class=""> &ELECTRONS<br class=""> conv_thr = 2.7000000000d-08<br class=""> electron_maxstep = 80<br class=""> mixing_beta = 4.0000000000d-01<br class=""> /<br class=""> ATOMIC_SPECIES<br class=""> Cs 132.9054519 cs_pbesol_v1.uspp.F.UPF<br class=""> I 126.90447 I.pbesol-n-kjpaw_psl.0.2.UPF<br class=""> Pb 207.2 Pb.pbesol-dn-kjpaw_psl.0.2.2.UPF<br class=""> ATOMIC_POSITIONS (crystal)<br class=""> Cs 0.1666666699 0.1666666699 0.1666666699<br class=""> Pb 0.0000000000 0.0000000000 0.0000000000<br class=""> I 0.0000000000 0.0000000000 0.1666666699<br class=""> I 0.0000000000 0.1666666699 0.0000000000<br class=""> I 0.1666666699 0.0000000000 0.0000000000<br class=""> Cs 0.5000000000 0.1666666699 0.1666666699<br class=""> Pb 0.3333333301 0.0000000000 0.0000000000<br class=""> I 0.3333333301 0.0000000000 0.1666666699<br class=""> I 0.3333333301 0.1666666699 0.0000000000<br class=""> I 0.5000000000 0.0000000000 0.0000000000<br class=""> Cs 0.8333333301 0.1666666699 0.1666666699<br class=""> Pb 0.6666666699 0.0000000000 0.0000000000<br class=""> I 0.6666666699 0.0000000000 0.1666666699<br class=""> I 0.6666666699 0.1666666699 0.0000000000<br class=""> I 0.8333333301 0.0000000000 0.0000000000<br class=""> Cs 0.1666666699 0.5000000000 0.1666666699<br class=""> Pb 0.0000000000 0.3333333301 0.0000000000<br class=""> I 0.0000000000 0.3333333301 0.1666666699<br class=""> I 0.0000000000 0.5000000000 0.0000000000<br class=""> I 0.1666666699 0.3333333301 0.0000000000<br class=""> Cs 0.5000000000 0.5000000000 0.1666666699<br class=""> Pb 0.3333333301 0.3333333301 0.0000000000<br class=""> I 0.3333333301 0.3333333301 0.1666666699<br class=""> I 0.3333333301 0.5000000000 0.0000000000<br class=""> I 0.5000000000 0.3333333301 0.0000000000<br class=""> Cs 0.8333333301 0.5000000000 0.1666666699<br class=""> Pb 0.6666666699 0.3333333301 0.0000000000<br class=""> I 0.6666666699 0.3333333301 0.1666666699<br class=""> I 0.6666666699 0.5000000000 0.0000000000<br class=""> I 0.8333333301 0.3333333301 0.0000000000<br class=""> Cs 0.1666666699 0.8333333301 0.1666666699<br class=""> Pb 0.0000000000 0.6666666699 0.0000000000<br class=""> I 0.0000000000 0.6666666699 0.1666666699<br class=""> I 0.0000000000 0.8333333301 0.0000000000<br class=""> I 0.1666666699 0.6666666699 0.0000000000<br class=""> Cs 0.5000000000 0.8333333301 0.1666666699<br class=""> Pb 0.3333333301 0.6666666699 0.0000000000<br class=""> I 0.3333333301 0.6666666699 0.1666666699<br class=""> I 0.3333333301 0.8333333301 0.0000000000<br class=""> I 0.5000000000 0.6666666699 0.0000000000<br class=""> Cs 0.8333333301 0.8333333301 0.1666666699<br class=""> Pb 0.6666666699 0.6666666699 0.0000000000<br class=""> I 0.6666666699 0.6666666699 0.1666666699<br class=""> I 0.6666666699 0.8333333301 0.0000000000<br class=""> I 0.8333333301 0.6666666699 0.0000000000<br class=""> Cs 0.1666666699 0.1666666699 0.5000000000<br class=""> Pb 0.0000000000 0.0000000000 0.3333333301<br class=""> I 0.0000000000 0.0000000000 0.5000000000<br class=""> I 0.0000000000 0.1666666699 0.3333333301<br class=""> I 0.1666666699 0.0000000000 0.3333333301<br class=""> Cs 0.5000000000 0.1666666699 0.5000000000<br class=""> Pb 0.3333333301 0.0000000000 0.3333333301<br class=""> I 0.3333333301 0.0000000000 0.5000000000<br class=""> I 0.3333333301 0.1666666699 0.3333333301<br class=""> I 0.5000000000 0.0000000000 0.3333333301<br class=""> Cs 0.8333333301 0.1666666699 0.5000000000<br class=""> Pb 0.6666666699 0.0000000000 0.3333333301<br class=""> I 0.6666666699 0.0000000000 0.5000000000<br class=""> I 0.6666666699 0.1666666699 0.3333333301<br class=""> I 0.8333333301 0.0000000000 0.3333333301<br class=""> Cs 0.1666666699 0.5000000000 0.5000000000<br class=""> Pb 0.0000000000 0.3333333301 0.3333333301<br class=""> I 0.0000000000 0.3333333301 0.5000000000<br class=""> I 0.0000000000 0.5000000000 0.3333333301<br class=""> I 0.1666666699 0.3333333301 0.3333333301<br class=""> Cs 0.5000000000 0.5000000000 0.5000000000<br class=""> Pb 0.3333333301 0.3333333301 0.3333333301<br class=""> I 0.3333333301 0.3333333301 0.5000000000<br class=""> I 0.3333333301 0.5000000000 0.3333333301<br class=""> I 0.5000000000 0.3333333301 0.3333333301<br class=""> Cs 0.8333333301 0.5000000000 0.5000000000<br class=""> Pb 0.6666666699 0.3333333301 0.3333333301<br class=""> I 0.6666666699 0.3333333301 0.5000000000<br class=""> I 0.6666666699 0.5000000000 0.3333333301<br class=""> I 0.8333333301 0.3333333301 0.3333333301<br class=""> Cs 0.1666666699 0.8333333301 0.5000000000<br class=""> Pb 0.0000000000 0.6666666699 0.3333333301<br class=""> I 0.0000000000 0.6666666699 0.5000000000<br class=""> I 0.0000000000 0.8333333301 0.3333333301<br class=""> I 0.1666666699 0.6666666699 0.3333333301<br class=""> Cs 0.5000000000 0.8333333301 0.5000000000<br class=""> Pb 0.3333333301 0.6666666699 0.3333333301<br class=""> I 0.3333333301 0.6666666699 0.5000000000<br class=""> I 0.3333333301 0.8333333301 0.3333333301<br class=""> I 0.5000000000 0.6666666699 0.3333333301<br class=""> Cs 0.8333333301 0.8333333301 0.5000000000<br class=""> Pb 0.6666666699 0.6666666699 0.3333333301<br class=""> I 0.6666666699 0.6666666699 0.5000000000<br class=""> I 0.6666666699 0.8333333301 0.3333333301<br class=""> I 0.8333333301 0.6666666699 0.3333333301<br class=""> Cs 0.1666666699 0.1666666699 0.8333333301<br class=""> Pb 0.0000000000 0.0000000000 0.6666666699<br class=""> I 0.0000000000 0.0000000000 0.8333333301<br class=""> I 0.0000000000 0.1666666699 0.6666666699<br class=""> I 0.1666666699 0.0000000000 0.6666666699<br class=""> Cs 0.5000000000 0.1666666699 0.8333333301<br class=""> Pb 0.3333333301 0.0000000000 0.6666666699<br class=""> I 0.3333333301 0.0000000000 0.8333333301<br class=""> I 0.3333333301 0.1666666699 0.6666666699<br class=""> I 0.5000000000 0.0000000000 0.6666666699<br class=""> Cs 0.8333333301 0.1666666699 0.8333333301<br class=""> Pb 0.6666666699 0.0000000000 0.6666666699<br class=""> I 0.6666666699 0.0000000000 0.8333333301<br class=""> I 0.6666666699 0.1666666699 0.6666666699<br class=""> I 0.8333333301 0.0000000000 0.6666666699<br class=""> Cs 0.1666666699 0.5000000000 0.8333333301<br class=""> Pb 0.0000000000 0.3333333301 0.6666666699<br class=""> I 0.0000000000 0.3333333301 0.8333333301<br class=""> I 0.0000000000 0.5000000000 0.6666666699<br class=""> I 0.1666666699 0.3333333301 0.6666666699<br class=""> Cs 0.5000000000 0.5000000000 0.8333333301<br class=""> Pb 0.3333333301 0.3333333301 0.6666666699<br class=""> I 0.3333333301 0.3333333301 0.8333333301<br class=""> I 0.3333333301 0.5000000000 0.6666666699<br class=""> I 0.5000000000 0.3333333301 0.6666666699<br class=""> Cs 0.8333333301 0.5000000000 0.8333333301<br class=""> Pb 0.6666666699 0.3333333301 0.6666666699<br class=""> I 0.6666666699 0.3333333301 0.8333333301<br class=""> I 0.6666666699 0.5000000000 0.6666666699<br class=""> I 0.8333333301 0.3333333301 0.6666666699<br class=""> Cs 0.1666666699 0.8333333301 0.8333333301<br class=""> Pb 0.0000000000 0.6666666699 0.6666666699<br class=""> I 0.0000000000 0.6666666699 0.8333333301<br class=""> I 0.0000000000 0.8333333301 0.6666666699<br class=""> I 0.1666666699 0.6666666699 0.6666666699<br class=""> Cs 0.5000000000 0.8333333301 0.8333333301<br class=""> Pb 0.3333333301 0.6666666699 0.6666666699<br class=""> I 0.3333333301 0.6666666699 0.8333333301<br class=""> I 0.3333333301 0.8333333301 0.6666666699<br class=""> I 0.5000000000 0.6666666699 0.6666666699<br class=""> Cs 0.8333333301 0.8333333301 0.8333333301<br class=""> Pb 0.6666666699 0.6666666699 0.6666666699<br class=""> I 0.6666666699 0.6666666699 0.8333333301<br class=""> I 0.6666666699 0.8333333301 0.6666666699<br class=""> I 0.8333333301 0.6666666699 0.6666666699<br class=""> CELL_PARAMETERS (angstrom)<br class=""> 18.712038000 0.000000000 0.000000000<br class=""> 0.000000000 18.712038000 0.000000000<br class=""> 0.000000000 0.000000000 18.712038000<br class=""> K_POINTS automatic<br class=""> 5 5 5 0 0 0<br class=""> Thanking you,<br class=""> Tarik<br class=""> IIT Indore<br class="">_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" class="">www.max-centre.eu</a>)<br class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br class=""></blockquote><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">--<span class="Apple-converted-space"> </span></span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">----------------------------------------------------------------------</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Director, National Centre for Competence in Research NCCR MARVEL, SNSF</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Head, Laboratory for Materials Simulations, Paul Scherrer Institut</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Contact info and websites at<span class="Apple-converted-space"> </span></span><a href="http://theossrv1.epfl.ch/Main/Contact" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">http://theossrv1.epfl.ch/Main/Contact</a><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Quantum ESPRESSO is supported by MaX (</span><a href="http://www.max-centre.eu/" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">www.max-centre.eu</a><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">)</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">users mailing list<span class="Apple-converted-space"> </span></span><a href="mailto:users@lists.quantum-espresso.org" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">users@lists.quantum-espresso.org</a><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" style="font-family: Helvetica; font-size: 14px; font-style: 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<span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><span style="font-size: 12px;" class="">— </span></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div style="margin: 0px;" class=""><font class="Apple-style-span"><span style="font-size: 12px;" class="">Stefano Baroni - Trieste — </span><a href="http://stefano.baroni.me" style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class="">http://stefano.baroni.me</a><span style="font-size: 12px;" class=""> </span></font></div></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class=""><br class=""></div></div></div></div></div></div></div></span></span></div></div></div></span><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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