<div dir="ltr"><span style="font-size:12.8px">Dear Wien2k and Boltztrap users and Developers</span><div style="font-size:12.8px">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 style="font-size:12.8px"><br></div><div style="font-size:12.8px">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 style="font-size:12.8px">Should i need change other values in case.intrans file or there is other way to see the results present case.trace</div><div style="font-size:12.8px">Plz help in where i am doing mistake.</div><div style="font-size:12.8px"> Thanks in advance <br></div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">Kind regard  </div></div>