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<font size="2">Dear users and developers,</font>
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<div><font size="2">I know my question is about boltztrap, but boltztrap doesn't have a mailing list...</font></div>
<div><font size="2">I'm studying thermoelectrics of materials with doping, I create 1*3*3 supercell of SnSe (72 atoms) and replace one Sn atoms with X (X=Cu, Al)</font></div>
<div><font size="2">I use QE to do the scf and nscf calculation,4*10*10 k-points was used in nscf calculation, and use boltztrap to do the transport calculation.</font></div>
<div><font size="2">When I fixed the carrier concentration, I got the error message,</font><span style="font-size: small;">here is the output file of boltztrap:</span></div>
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<div><font size="2">--</font></div>
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<div>dos normalization: 2.0000000000000000 </div>
<div> About to call read_input</div>
<div>=================== INPUT VARIABLES ======================</div>
<div> Bandstyle: GENE </div>
<div>Set fermi: 0</div>
<div>Debug: 0</div>
<div>FermiE: 0.5405. step size: 0.0005 Ecut: 0.6000. # val. e: 717.000</div>
<div>Run type: CALC</div>
<div>Fourier expansion factor: 20</div>
<div>Calc type: BOLTZ</div>
<div>Fermi level range: (Ry) 0.1500</div>
<div>Max temperature: (K) 300.0 Temp step: (K) ****</div>
<div>Range around Ef where bands are given individual output (Ry) -1.0000</div>
<div>HISTO used for calculation of DOS</div>
<div> 1 doping levels will be used</div>
<div> Doping levels to be output for, in carriers / cm^3:</div>
<div> 0.479E+21</div>
<div>=========================================================</div>
<div> Band style: GENE </div>
<div> 1 0 0 1</div>
<div> 0 1 0</div>
<div> 0 0 1</div>
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<div> 1 0 0 2</div>
<div> 0 -1 0</div>
<div> 0 0 1</div>
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<div> Number of kpts in IBZ: 132</div>
<div> Input file read successfully</div>
<div> NON-CENTROSYMMETRIC. ADDING i</div>
<div> About to call subroutine bandana</div>
<div>============== OUTPUT from BANDANA ================</div>
<div>Egap: 0.000000 Energy range: -0.016728 - 0.868791. Bands range: 212 - 431</div>
<div>VBM: 0.540494 CBM: 0.540494 Efermi: 0.540494</div>
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<div>============== End BANDANA ====================</div>
<div> Subroutine bandana executed successfully</div>
<div> Approx number of kpts in BZ : 528</div>
<div> About to enter gen_lattpoints</div>
<div> ======= OUTPUT FROM gen_lattpoints ======================</div>
<div> KXMAX,KYMAX,KZMAX 15 14 13</div>
<div> GMAX 325.93020600330493 </div>
<div> 2791 LATTICE POINTS GENERATED </div>
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<div> SIZE INCLUDING STAR MEMBERS = 10555</div>
<div> USED TIME: 8.9999996125698090E-003</div>
<div> =============== END gen_lattpoints ======================</div>
<div> Allocating engre...</div>
<div> engre allocated</div>
<div> About to enter fite4...</div>
<div>fite4 matrix setup: 0.098</div>
<div> inf = 0</div>
<div> INF2: 0</div>
<div>fite4 diagonalize: 0.017</div>
<div>fite4 reexpand: 0.467</div>
<div> Subroutine fite4 executed</div>
<div> Finally! Starting Boltzmann calculation!</div>
<div> Calling DOS</div>
<div>============== OUTPUT from dos ========================</div>
<div> max-exp 14 13 12</div>
<div> iff1,iff2,iff3 30 27 25</div>
<div> in dos before bracketing ebmin/max = -1.6728292183402788E-002 0.86942981296301258 </div>
<div> in dos ebmin/max = -0.10534410269804433 0.95804562347765410 deltae = 5.0000000000000001E-004</div>
<div> in dos icut1, icut2 = 212 431</div>
<div> 0.95804562347765410 -0.10534410269804433 5.0000000000000001E-004 npoints 2127</div>
<div> Calling FermiIntegrals</div>
<div>Doping level number 1 n = 0.479E+21 carriers/cm3</div>
<div> Doping corresponds to 0.97484917927445502 excess holes per unit cell</div>
<div> Error - Fermi level was not found for doping 1 at temperature 300.00000000000000 </div>
<div> TRANSPORT END BoltzTrap calculation</div>
<div>--</div>
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<div>I found that the Egap is 0, VBM, VCM and Efermi are all the same,this may be the cause of error: "Error - Fermi level was not for doping " ?</div>
<div>Do you know why this happen, any suggestion?</div>
<div>Thank you in advance.</div>
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<div>Regards,</div>
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<br /></div>
<div>Yao-Hong Huang </div>
<div>-- </div>
<div>Department of Mechanical Engineering</div>
<div>National Cheng Kung University</div>
<div>Tainan, Taiwan </div>
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