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Dear Chaitanya Sharma,
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<div>Did pw2wannier finish correctly? Could you also post its output?</div>
<div>Also, a couple of comments:</div>
<div>- you wrote "write_unk = .flase." instead of .false.</div>
<div dir="ltr">- you don't need to specify " wan_mode = 'standalone' " as it is the default</div>
<div dir="ltr">- 25x25x25 is a really dense mesh for the WF interpolation; do you really need such a dense mesh? Probably you can use a much coarser grid and then interpolate the results using the WF.</div>
<div dir="ltr"><br>
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<div dir="ltr">Best,</div>
<div dir="ltr">Giovanni Pizzi</div>
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<div apple-content-edited="true">
<div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">
<div>-- </div>
<div>Giovanni Pizzi<br>
Post-doctoral Research Scientist<br>
EPFL STI IMX THEOS<br>
MXC 340 (Bātiment MXC)<br>
Station 12<br>
CH-1015 Lausanne (Switzerland)<br>
Phone: +41 21 69 31124<br>
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<br class="Apple-interchange-newline">
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<div>On 23 Oct 2014, at 08:04, SRKC Sharma Yamijala wrote:</div>
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<blockquote type="cite">
<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>
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