[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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