<div dir="ltr"><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Mar 11, 2015 at 9:53 AM, <span dir="ltr"><<a href="mailto:wannier-request@quantum-espresso.org" target="_blank">wannier-request@quantum-espresso.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">Re: Checking info from wannier.nnkp file-Something wrong!</blockquote></div><br>Hi,</div><div class="gmail_extra"><br></div><div class="gmail_extra">You are doing wrong calculations write from the espresso and it took more than half-an-hour to figure out this (for me). You are keeping ibrav =1 and you are defining a,b,c etc. Also, some other problems may be there. Here is the simple input and output, which at least is working without any errors. See the manual and follow exactly the tutorials to decrease the number of errors. Use <a href="http://kmesh.pl">kmesh.pl</a> to generate k-points, use nosym=.true., noinv= .true. etc. By the way, your system is also not relaxed.</div><div class="gmail_extra"><div class="gmail_extra"><div class="gmail_extra"><br></div></div></div><div class="gmail_extra"><div class="gmail_extra">&CONTROL</div><div class="gmail_extra"> calculation = 'nscf',</div><div class="gmail_extra"> verbosity = 'high',</div><div class="gmail_extra"> pseudo_dir = './',</div><div class="gmail_extra"> outdir = './tmp',</div><div class="gmail_extra"> prefix = '4clinear',</div><div class="gmail_extra"> tstress = .false.,</div><div class="gmail_extra"> tprnfor = .true.,</div><div class="gmail_extra">/</div><div class="gmail_extra">&SYSTEM</div><div class="gmail_extra"> ibrav = 1,</div><div class="gmail_extra"> a = 5.296375,</div><div class="gmail_extra">! b = 10.000,</div><div class="gmail_extra">! c = 10.000,</div><div class="gmail_extra"> nat = 4,</div><div class="gmail_extra"> ntyp = 1,</div><div class="gmail_extra"> nosym = .true.</div><div class="gmail_extra"> noinv = .true.</div><div class="gmail_extra"><br></div><div class="gmail_extra"> ecutwfc = 30.,</div><div class="gmail_extra"> ecutrho = 240.,</div><div class="gmail_extra"> nbnd = 8,</div><div class="gmail_extra"> occupations = 'smearing',</div><div class="gmail_extra"> smearing = 'cold',</div><div class="gmail_extra"> degauss = 0.03,</div><div class="gmail_extra"> nspin = 1,</div><div class="gmail_extra">/</div><div class="gmail_extra">&ELECTRONS</div><div class="gmail_extra"> mixing_beta = 0.4,</div><div class="gmail_extra">! diago_full_acc = .t., diagonalization = 'cg', conv_thr = 1.D-10,</div><div class="gmail_extra">/</div><div class="gmail_extra">ATOMIC_SPECIES</div><div class="gmail_extra">C 12.0107 C.pbe-rrkjus.UPF</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra">ATOMIC_POSITIONS {angstrom}</div><div class="gmail_extra">C 0.018367612 0.000000000 0.000000000</div><div class="gmail_extra">C 1.469108353 0.000000000 0.000000000</div><div class="gmail_extra">C 2.666542920 0.000000000 0.000000000</div><div class="gmail_extra">C 4.117280996 0.000000000 0.000000000</div><div><div>K_POINTS {crystal}</div><div>6</div><div>0.00000000 0.00000000 0.00000000 1.00000000</div><div>0.16666667 0.00000000 0.00000000 1.00000000</div><div>0.33333333 0.00000000 0.00000000 1.00000000</div><div>0.50000000 0.00000000 0.00000000 1.00000000</div><div>0.66666667 0.00000000 0.00000000 1.00000000</div><div>0.83333333 0.00000000 0.00000000 1.00000000</div></div><div><br></div><div><br></div><div>win file:</div><div><br></div><div><div>num_bands = 8</div><div>num_wann = 4</div><div>num_iter = 100</div><div><br></div><div>dis_num_iter = 100</div><div>dis_win_max = 17.0</div><div>dis_froz_max = -2.2225</div><div><br></div><div>#guiding_centres = .true.</div><div><br></div><div>bands_plot = true</div><div>bands_plot_format = gnuplot</div><div><br></div><div>begin projections</div><div>C:pz</div><div>end projections</div><div><br></div><div><br></div><div>begin atoms_cart</div><div>C 0.055497975 -0.000000061 -0.000000013</div><div>C 1.431961326 -0.000000069 0.000000010</div><div>C 2.703689131 0.000000069 -0.000000050</div><div>C 4.080151450 0.000000061 0.000000052</div><div>end atoms_cart</div><div><br></div><div>begin kpoint_path</div><div>G 0.0 0.0 0.0 A 0.0 0.0 0.5</div><div>end kpoint_path</div><div><br></div><div>begin unit_cell_cart</div><div>bohr</div><div>10.008698 0.0 0.0</div><div>0.0 10.008698 0.0</div><div>0.0 0.0 10.008698</div><div>end unit_cell_cart</div><div><br></div><div>mp_grid = 6 1 1</div><div><br></div><div>begin KPoints</div><div>0.00000000 0.00000000 0.00000000</div><div>0.16666667 0.00000000 0.00000000</div><div>0.33333333 0.00000000 0.00000000</div><div>0.50000000 0.00000000 0.00000000</div><div>0.66666667 0.00000000 0.00000000</div><div>0.83333333 0.00000000 0.00000000</div></div><div><div>end KPoints</div></div><div><br></div><div>HTH,</div><div>Sharma.</div><div><br></div><div><div><div dir="ltr"><span style="color:rgb(204,51,204)"><font color="#000000"><br><br><br><br><br><br><br></font>********************************************************</span><br><font><b style="color:rgb(51,51,255)">Chaitanya Sharma,</b></font><br><b><span style="font-family:'times new roman',serif">Prof. Pati'</span></b>s group,<br><span style="color:rgb(56,118,29)">Chemistry and Physics Materials unit</span>,<br><span style="color:rgb(255,0,0)">JNCASR</span>, BANGLORE,<br>Lab:: (080-2208) <span style="color:rgb(0,0,255)">2581, 2809</span><br><a href="https://sites.google.com/site/sharmasrkcyamijala/" target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a><br><span style="color:rgb(204,51,204)">*********************************************************</span><br></div></div></div>
</div></div>