[Pw_forum] question about BoltzTraP

[Yao-Hong Huang]

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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