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

chin Sabsu chinsabsu at yahoo.in
Mon Jul 31 09:26:45 CEST 2017


Thank you Prof. Gavin Sir
I  did not see any factorization error. or similar that I could fix with your inputs and my understanding.I also tried to run various calculations with Ipfac from 5 to 100 but the error still persists. What I see changes are the error occurred at different temperature values in different Ipfac value.It is an alloyed structure. For parent structure, I did not see any error up to 1E22 (1E18 to 1E22) doping level while in alloyed structure I faced Fermi error at 4E21 doping level.
The error message might be due to the alloying element. I do not have much knowledge about how much carrier concentration may be possible in a structure. So If we replace a lower Z element by a high Z element from the same group (7A), then there may be some limitation of doping levels. But I do not know about this domain. 
The exact error message is:
 ================ BoltzTraP vs 1.2.5 ============= 6E21                                                                             XXXXXXXX  0.351378446329918      -0.234775561786487       5.000000000000000E-004 npoints        1173Doping level number     1 n =  0.600E+22 carriers/cm3  Doping corresponds to    1.64561901912858       excess holes per unit cellDoping level number     2 n = -0.600E+22 carriers/cm3  Doping corresponds to   -1.64561901912858       excess electrons per unit cell Error - Fermi level was not found for doping            2  at temperature    400.000000000000      Error - Fermi level was not found for doping            2  at temperature    500.000000000000     72.2u 0.1s 1:13.58 98.4% 0+0k 0+33848io 0pf+0w
 

    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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