<div dir="ltr">Dear Wannier member,<div><br></div><div>This is the error, I am facing while running the calculation. I couldn't find any error in my input. I guess, pw2wannier.x only should also execute and give the *.eig file, but, in this case it is giving the error and exiting. Kindly, help me. I have given all the input files, below, which I have used. I am sorry, if I am doing a silly mistake. </div><div><br></div><div><b><u>ERROR:</u></b></div><div><b><u><br clear="all"></u></b><div><div dir="ltr"><font><div dir="ltr"><font color="#0000ff"> Wannier90: Execution started on 23Oct2014 at 00:11:10 </font></div><div dir="ltr"><font color="#0000ff"> Exiting.......</font></div><div dir="ltr"><font color="#0000ff"> No baruo3.eig file found. Needed for interpolation</font></div><div style="color:rgb(204,51,204)"><br></div><u><b>Wannier input:</b></u></font></div><div dir="ltr"><font><u><b><br></b></u></font></div><div dir="ltr"><font><div dir="ltr">hr_plot = T #Write the Hamiltonian in the WF basis</div><div dir="ltr">bands_plot = T #Plot interpolated band structure</div><div dir="ltr">num_wann = 5</div><div dir="ltr">num_bands = 5</div><div dir="ltr">num_iter = 100</div><div dir="ltr">exclude_bands : 1-15, 21-25 !here we exclude all bands except the V t2g bands</div><div dir="ltr"><br></div><div dir="ltr">begin kpoint_path</div><div dir="ltr">R 0.50000000 0.50000000 0.50000000 G 0.00000000 0.00000000 0.00000000</div><div dir="ltr">G 0.00000000 0.00000000 0.00000000 X 0.50000000 0.00000000 0.00000000</div><div dir="ltr">X 0.50000000 0.00000000 0.00000000 M 0.50000000 0.50000000 0.00000000</div><div dir="ltr">M 0.50000000 0.50000000 0.00000000 G 0.00000000 0.00000000 0.00000000</div><div dir="ltr">end kpoint_path</div><div dir="ltr"><br></div><div dir="ltr">begin projections</div><div dir="ltr">Ru:l=2 #Ru:dxy;dxz;dyz;dz2,dx2-y2</div><div dir="ltr">#O:l=1 #O:pz;px;py</div><div dir="ltr">end projections</div><div dir="ltr"><br></div><div dir="ltr">begin unit_cell_cart</div><div dir="ltr">bohr</div><div dir="ltr">7.694366515 0.0 0.0</div><div dir="ltr">0.0 7.694366515 0.0</div><div dir="ltr">0.0 0.0 7.694366515</div><div dir="ltr">end unit_cell_cart</div><div dir="ltr"><br></div><div dir="ltr">begin atoms_frac</div><div dir="ltr"> Ba 0.00000000 0.00000000 0.00000000</div><div dir="ltr"> Ru 0.50000000 0.50000000 0.50000000</div><div dir="ltr"> O 0.00000000 0.50000000 0.50000000</div><div dir="ltr"> O 0.50000000 0.00000000 0.50000000</div><div dir="ltr"> O 0.50000000 0.50000000 0.00000000</div><div dir="ltr">end atoms_frac</div><div dir="ltr"><br></div><div dir="ltr">mp_grid : 25 25 25</div><div dir="ltr"><br></div><div dir="ltr">begin kpoints</div><div>.... (generated using <a href="http://kmesh.pl">kmesh.pl</a>)</div><div>end kpoints</div><div dir="ltr"><font><br></font></div><b><u>PW2WANNIER input:</u></b></font></div><div dir="ltr"><font><div dir="ltr"><br></div><div dir="ltr">&inputpp</div><div dir="ltr"> outdir = './tmp'</div><div dir="ltr"> prefix = 'baruo3_3c'</div><div dir="ltr"> seedname = 'baruo3'</div><div dir="ltr"> spin_component = 'none'</div><div dir="ltr"> write_mmn = .true.</div><div dir="ltr"> write_amn = .true.</div><div dir="ltr"> write_unk = .flase.</div><div dir="ltr"> wan_mode = 'standalone'</div><div dir="ltr">/</div><div><br></div><div><b><u>NSCF input:</u></b></div><div><b><u><br></u></b></div><div><div>&CONTROL</div><div> title = 'baruo3_3c' ,</div><div> calculation = 'nscf' ,</div><div> restart_mode = 'from_scratch' ,</div><div> outdir = './tmp/' ,</div><div> pseudo_dir = '/sfs3/home/raja/dasari/BaRuO3/with_pbe_ultrasoft/',</div><div> prefix = 'baruo3_3c' ,</div><div> verbosity = 'high' ,</div><div> /</div><div> &SYSTEM</div><div> ibrav = 1,</div><div> celldm(1) = 7.694366515 ,</div><div> nat = 5,</div><div> ntyp = 3,</div><div> nbnd = 25,</div><div> ecutwfc = 80 ,</div><div> ecutrho = 640,</div><div> nosym = .true.</div><div> noinv = .true.</div><div> occupations = 'smearing' ,</div><div> degauss = 0.01,</div><div> smearing = 'marzari-vanderbilt' ,</div><div> /</div><div> &ELECTRONS</div><div> electron_maxstep = 150,</div><div> conv_thr = 1.D-6 ,</div><div> mixing_beta = 0.3 ,</div><div> /</div><div><br></div><div>ATOMIC_SPECIES</div><div> Ba 137.3270 Ba.pbe-nsp-van.UPF</div><div> Ru 101.0700 Ru.pbe-n-van.UPF</div><div> O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF</div><div><br></div><div>ATOMIC_POSITIONS crystal</div><div> Ba 0.00000000 0.00000000 0.00000000</div><div> Ru 0.50000000 0.50000000 0.50000000</div><div> O 0.00000000 0.50000000 0.50000000</div><div> O 0.50000000 0.00000000 0.50000000</div><div> O 0.50000000 0.50000000 0.00000000</div><div><br></div><div>K_POINTS crystal</div><div>15625</div></div><div>(generated using <a href="http://kmesh.pl">kmesh.pl</a>)</div><div><br></div><div><br></div>Thanking you a lot for your support,</font></div><div dir="ltr"><font>Sincerely,</font></div><div dir="ltr"><font>Sharma.<br><br><br><br></font><font color="#cc33cc">********************************************************</font><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>
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