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