[Wien] Error - Fermi level was not found for doping

chin Sabsu chinsabsu at yahoo.in
Mon Jul 31 09:27:18 CEST 2017


My case.output is

dos normalization:    2.00000000000000      About to call read_input=================== INPUT VARIABLES ====================== Bandstyle: WIEN     Set fermi:   0Debug:  0FermiE:  0.1303. step size: 0.0005 Ecut: 0.3000. # val. e:  116.000Run type: CALCFourier expansion factor:  5Calc type: BOLTZFermi level range: (Ry)  0.1500Max temperature: (K)  800.0 Temp step: (K) 50.0Range around Ef where bands are given individual output (Ry) -1.0000HISTO used for calculation of DOS    2 doping levels will be used Doping levels to be output for, in carriers / cm^3: 0.600E+22-0.600E+22========================================================= Band style: WIEN     ==============  OUTPUT from WIEN interface =============== ------------AAC_DIR-----------            14.02720   0.00000   0.00000             0.00000  14.02720   0.00000             0.00000   0.00000  18.81320
 ------------AAC_REC-----------             0.07129   0.00000   0.00000            -0.00000   0.07129   0.00000            -0.00000  -0.00000   0.05315
 ------------P2C_DIR-----------            -0.50000   0.50000   0.50000             0.50000  -0.50000   0.50000             0.50000   0.50000  -0.50000
 ------------P2C_REC-----------             0.00000   1.00000   1.00000             1.00000   0.00000   1.00000             1.00000   1.00000   0.00000
a (primitive)= 13.670 alpha= 93.036a* (primitive)=  0.089 alpha*= 69.066VOLUME:  1850.86463 Number of kpts in IBZ:         2835 Number of bands:          121 k-points converted to primitive==============  End WIEN interface         =============== Input file read successfully About to call subroutine bandana==============  OUTPUT from BANDANA       ================Egap:     0.123485 Energy range:    -0.185910 -     0.302439. Bands range:   38 -   60VBM:     0.130606 CBM:     0.254091 Efermi:     0.130282 ==============  End BANDANA           ==================== Subroutine bandana executed successfully Approx number of kpts in BZ :        45360 About to enter gen_lattpoints ======= OUTPUT FROM gen_lattpoints ======================  KXMAX,KYMAX,KZMAX          42          42          47 GMAX   464.489996641363         15182 LATTICE POINTS GENERATED 
        SIZE INCLUDING STAR MEMBERS =   226673 USED TIME:  0.167699992656708      =============== END gen_lattpoints ====================== Allocating engre... engre allocated About to enter fite4...fite4 matrix setup:    27.884 inf =            0 INF2:           0fite4 diagonalize:      1.316fite4 reexpand:        11.328 Subroutine fite4 executed Finally! Starting Boltzmann calculation! Calling DOS==============  OUTPUT from dos   ======================== max-exp          41          41          46 iff1,iff2,iff3          90          90          96  in dos before bracketing ebmin/max =  -0.185929394443453       0.302532278986884       in dos ebmin/max =  -0.234775561786487       0.351378446329918       deltae =   5.000000000000000E-004  in dos icut1, icut2 =           38          60 Calling FermiIntegrals TRANSPORT END BoltzTrap calculation 

    On Sunday, 30 July 2017 10:41 PM, chin Sabsu <chinsabsu at yahoo.in> wrote:
 

 Dear Users,After successful attempt of electronic, optical and magnetic properties, I tried to run Boltztrap calculation.In an alloyed compound with different doping level concentrations, I encountered below error.
"Error - Fermi level was not found for doping"

Please suggest me:What does it mean and how to overcome this situation.

Thanks in advance and help will be highly appreciated.
Thank youChin

   
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