<html><head></head><body><div style="color:#000; background-color:#fff; font-family:標楷體, dfkai-sb;font-size:16px"><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10753">My case.output is<br clear="none" id="yui_3_16_0_ym19_1_1501485742445_10754"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10755"><br clear="none" id="yui_3_16_0_ym19_1_1501485742445_10756"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10757">dos normalization: 2.00000000000000 </div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10758"> About to call read_input</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10759">=================== INPUT VARIABLES ======================</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10760"> Bandstyle: WIEN </div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10761">Set fermi: 0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10762">Debug: 0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10763">FermiE: 0.1303. step size: 0.0005 Ecut: 0.3000. # val. e: 116.000</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10764">Run type: CALC</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10765">Fourier expansion factor: 5</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10766">Calc type: BOLTZ</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10767">Fermi level range: (Ry) 0.1500</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10768">Max temperature: (K) 800.0 Temp step: (K) 50.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10769">Range around Ef where bands are given individual output (Ry) -1.0000</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10770">HISTO used for calculation of DOS</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10771"> 2 doping levels will be used</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10772"> Doping levels to be output for, in carriers / cm^3:</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10773"> 0.600E+22-0.600E+22</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10774">=========================================================</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10775"> Band style: WIEN </div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10776">============== OUTPUT from WIEN interface ===============</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10777"> ------------AAC_DIR-----------</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10778"> 14.02720 0.00000 0.00000</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10779"> 0.00000 14.02720 0.00000</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10780"> 0.00000 0.00000 18.81320</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10781"><br clear="none" id="yui_3_16_0_ym19_1_1501485742445_10782"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10783"> ------------AAC_REC-----------</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10784"> 0.07129 0.00000 0.00000</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10785"> -0.00000 0.07129 0.00000</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10786"> -0.00000 -0.00000 0.05315</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10787"><br clear="none" id="yui_3_16_0_ym19_1_1501485742445_10788"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10789"> ------------P2C_DIR-----------</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10790"> -0.50000 0.50000 0.50000</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10791"> 0.50000 -0.50000 0.50000</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10792"> 0.50000 0.50000 -0.50000</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10793"><br clear="none" id="yui_3_16_0_ym19_1_1501485742445_10794"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10795"> ------------P2C_REC-----------</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10796"> 0.00000 1.00000 1.00000</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10797"> 1.00000 0.00000 1.00000</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10798"> 1.00000 1.00000 0.00000</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10799"><br clear="none" id="yui_3_16_0_ym19_1_1501485742445_10800"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10801">a (primitive)= 13.670 alpha= 93.036</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10802">a* (primitive)= 0.089 alpha*= 69.066</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10803">VOLUME: 1850.86463</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10804"> Number of kpts in IBZ: 2835</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10805"> Number of bands: 121</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10806"> k-points converted to primitive</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10807">============== End WIEN interface ===============</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10808"> Input file read successfully</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10809"> About to call subroutine bandana</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10810">============== OUTPUT from BANDANA ================</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10811">Egap: 0.123485 Energy range: -0.185910 - 0.302439. Bands range: 38 - 60</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10812">VBM: 0.130606 CBM: 0.254091 Efermi: 0.130282</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10813"> </div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10814">============== End BANDANA ====================</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10815"> Subroutine bandana executed successfully</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10816"> Approx number of kpts in BZ : 45360</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10817"> About to enter gen_lattpoints</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10818"> ======= OUTPUT FROM gen_lattpoints ======================</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10819"> KXMAX,KYMAX,KZMAX 42 42 47</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10820"> GMAX 464.489996641363 </div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10821"> 15182 LATTICE POINTS GENERATED </div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10822"><br clear="none" id="yui_3_16_0_ym19_1_1501485742445_10823"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10824"> SIZE INCLUDING STAR MEMBERS = 226673</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10825"> USED TIME: 0.167699992656708 </div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10826"> =============== END gen_lattpoints ======================</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10827"> Allocating engre...</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10828"> engre allocated</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10829"> About to enter fite4...</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10830">fite4 matrix setup: 27.884</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10831"> inf = 0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10832"> INF2: 0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10833">fite4 diagonalize: 1.316</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10834">fite4 reexpand: 11.328</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10835"> Subroutine fite4 executed</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10836"> Finally! Starting Boltzmann calculation!</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10837"> Calling DOS</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10838">============== OUTPUT from dos ========================</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10839"> max-exp 41 41 46</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10840"> iff1,iff2,iff3 90 90 96</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10841"> in dos before bracketing ebmin/max = -0.185929394443453 </div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10842"> 0.302532278986884 </div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10843"> in dos ebmin/max = -0.234775561786487 0.351378446329918 deltae = </div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10844"> 5.000000000000000E-004</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10845"> in dos icut1, icut2 = 38 60</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10846"> Calling FermiIntegrals</div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10847"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1501485742445_10848"> TRANSPORT END BoltzTrap calculation</div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: 標楷體, dfkai-sb; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> On Sunday, 30 July 2017 10:41 PM, chin Sabsu <chinsabsu@yahoo.in> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div id="yiv4336630888"><div><div style="color:#000;background-color:#fff;font-family:標楷體, dfkai-sb;font-size:16px;"><div id="yiv4336630888yui_3_16_0_ym19_1_1501432762551_3694">Dear Users,</div><div id="yiv4336630888yui_3_16_0_ym19_1_1501432762551_3694">After successful attempt of electronic, optical and magnetic properties, I tried to run Boltztrap calculation.</div><div id="yiv4336630888yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr">In an alloyed compound with different doping level concentrations, I encountered below error.</div><div id="yiv4336630888yui_3_16_0_ym19_1_1501432762551_3694"><br></div><div id="yiv4336630888yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr">"Error - Fermi level was not found for doping"<br></div><div id="yiv4336630888yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr"><br></div><div id="yiv4336630888yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr">Please suggest me:</div><div id="yiv4336630888yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr">What does it mean and how to overcome this situation.</div><div id="yiv4336630888yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr"><br></div><div id="yiv4336630888yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr"><br></div><div id="yiv4336630888yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr">Thanks in advance and help will be highly appreciated.</div><div id="yiv4336630888yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr"><br></div><div id="yiv4336630888yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr">Thank you</div><div id="yiv4336630888yui_3_16_0_ym19_1_1501432762551_3694" dir="ltr">Chin</div></div></div></div><br><br></div> </div> </div> </div></div></body></html>