<div dir="ltr"><div style="font-family:arial,sans-serif;font-size:12.800000190734863px"><div><div><div><div><div>Dear Prof.Blaha and other WIEN2k users,<br>       <br></div>                 I have been using BoltzTraP for performing thermoelectric calculations of SnSe .<br>
</div>Although I get an output , a warning appears in the SnSe.outputtrans file:<br><br><b>WARNING - kcomp: large error in re-interpolation of elec bands:<br></b></div><b>INCREASE LPFAC in input file.</b><br></div><br>How much ever I increase my LPFAC, the error persists.<br>
<br></div>What exactly is the error about and what is the solution ?<br></div><span style="font-family:arial,sans-serif;font-size:12.800000190734863px">Your advice in this issue would be really helpful.</span><br style="font-family:arial,sans-serif;font-size:12.800000190734863px">
<div style="font-family:arial,sans-serif;font-size:12.800000190734863px"><b><br>SnSe.intrans file:<br>WIEN                      # Format of DOS                                         <br>0 0 0 0.0                 # iskip (not presently used) idebug setgap shiftgap                         <br>
0.340 0.0005 0.3   120    # Fermilevel (Ry), energygrid, energy span around Fermilevel, number of electrons<br>CALC                      # CALC (calculate expansion coeff), NOCALC read from file                     <br>20,                       # lpfac, number of latt-points per k-point<br>
BOLTZ                     # run mode (only BOLTZ is supported)                                 <br>.15                       # (efcut) energy range of chemical potential                             <br>900. 30.                  # Tmax, temperature grid                                     <br>
-1                        # energyrange of bands given individual DOS output sig_xxx and dos_xxx (xxx is band number)<br>HISTO<br><br></b></div><div style="font-family:arial,sans-serif;font-size:12.800000190734863px"><div>
Thanking you,<br></div><div><br></div><div>Yours Sincerely,</div></div><div><br></div>-- <br>Muralikrishna M<div>Assistant Professor</div><div>Department of Physics</div><div>Sri Sathya Sai Institute of Higher Learning</div>
<div>Prasanthinilayam</div><div>India </div><div>PIN 515134</div>
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