As mentioned at
Maybe this happens when VBM, CBM, and Efermi are the same, and Egap is 0.
In your case.outputtrans, are the values like that under the "OUTPUT
from BANDANA" section?
If so, I think it was mentioned at
that increasing lpfac in case.intrans or fixing a problem with the
case.energy[up/dn] input may have resolved this.
A common problem with case.energy occurs if a file from the WIEN2k scf
calculation is not used:
From a code perspective, it looks like this error may be coming from
lines in boltztrap-1.2.5\src\fermiintegrals.F90:
if (iiter > 999 .or. abs(sumelec-sumelec_target) > 1.d-12) then
write (*,*) 'Error - Fermi level was not found for doping ',
idoping, ' at temperature ', temp
So it looks like the number of iterations (iiter) became too large
(i.e., greater than 999) during the search for the Efermi or it looks
like the absolute value of the difference between the sumelec and
sumelec_target was greater than zero (where the 1.d-12 is used as a
tolerance to represent zero as floating-point arithmetic is inherently
inexact such that floating point numbers might not always compare
properly for exact equality [
, http://www.lahey.com/float.htm ]).
On 7/30/2017 11:11 AM, chin Sabsu wrote:
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.
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