<div dir="ltr">Dear Wien2k and Boltztrap users and Developers<div>Greetings from me. Plz help me. <br><div>I am working with Boltztrap using Wien2k.<br></div><div>I used following steps<br></div><div>1. SCF calculations have been converged with wien2k</div><div>2. I copied case.struct and case.energy fro wien2k working directory of compound and pest into GdFe2 directory in Bolztrap test directory.</div><div>2. Further, I copied x_trans and Boltztrap file along with case.intrans into same GdFe2 directory.</div><div>3.case.intrans consist following <br></div><div><p style="margin-bottom:0.0001pt"><b>WIEN Format of DOS.</b> Either WIEN for to use WIEN like case.struct
and case.energy or GENE for the </p>
<p style="margin-bottom:0.0001pt">
file style output by SIESTA and ABINIT </p>
<p style="margin-bottom:0.0001pt"><b>0 0 0 0.0</b> isetfermi
idebug setgap gapchange isetfermi>0 set fermilevel to middle of </p>
<p style="margin-bottom:0.0001pt"> gap
idebug sets the level of output setgap=1 will force the gap to be </p>
<p style="margin-bottom:0.0001pt"> gapchange
(in Ry) </p>
<p style="margin-bottom:0.0001pt"><b>0.55475 0.0005 0.4 240</b>. Fermilevel (Ry), deltae, ecut, number of
valence electrons deltae determines </p>
<p style="margin-bottom:0.0001pt">
the stepsize of the DOS grid ecut gives the range around efermi in which
the </p>
<p style="margin-bottom:0.0001pt"> bands are
included </p>
<p style="margin-bottom:0.0001pt"><b>CALC</b> CALC
(calculate expansion coeff, Eq.(p1), NOCALC (read from file) </p>
<p style="margin-bottom:0.0001pt"><b>5 </b> lpfac, number of latt-points per k-point
lpfac=5: five times as many R points </p>
<p style="margin-bottom:0.0001pt">
are used as k points were input </p>
<p style="margin-bottom:0.0001pt"><b>BOLTZ</b> run mode (only BOLTZ is supported) </p>
<p style="margin-bottom:0.0001pt"><b>.15</b> efcut. energy range of chemical potential
around efermi that is used for </p>
<p style="margin-bottom:0.0001pt">
integrals (Eqs.(p12-p15)) </p>
<p style="margin-bottom:0.0001pt"><b>800. 50.</b> Tmax,
temperature grid</p>
<p style="margin-bottom:0.0001pt"> <b>-1</b> Energyrange of
bands given individual DOS output sig xxx and dos xxx (xxx is </p>
<p style="margin-bottom:0.0001pt"> band number).
Negative: no individual DOS. </p>
<p style="margin-bottom:0.0001pt"><b>HISTO </b> scheme to
obtain DOS. HISTO/TETRA: histogram/thetrahedron[4] sampling 0 </p>
<p style="margin-bottom:0.0001pt"> 0 0 0 0 τ -model. Not
documented </p>
<p style="margin-bottom:0.0001pt"><b>2</b> number
of fixed dopings </p>
<p style="margin-bottom:0.0001pt"><b>1E20 -1E20</b> fixed doping
levels in cm−3</p></div><div> I have made calculations for GdFe2 as example and got the results as given below</div><div><br></div><div>4. I edited Fermi energy and number of electrons in this file corresponding to GdFe2 available in case.scf file in wien2k working directory</div><div>5. using commands x_trans BoltzTrap and BoltzTrap BoltzTrap.def</div><div> I got the results in case.trace file.</div></div><div><br></div><div>But problem is that As I got electrical conductivity and plot with temperature it is increasing with temperature while it should be decrease with increasing the temperature as GdFe2 have metallic character.</div><div>Should i need change other values in case.intrans file (Plz tell which values and idea how to change that values)</div><div><br></div><div>Plz help in where i am doing mistake.</div><div> Thanks in advance <br></div><div><br></div><div><br></div><div>Kind regard </div><div>Rishi</div><div><br></div></div>