As mentioned at
http://qe-forge.org/pipermail/pw_forum/2016-May/109991.html
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
http://cms.mpi
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 mea
Did you take into account the multiplicity:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01379.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07956.html
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05127.html
On 7/30/2017 2:55 AM, shayml
In addition to this query: For thermoelectric properties, Should we
consider LDA/GGA/PBE/../ or can use mBJ if mBJ gives band gap in the
vicinity of experimental value?
On Fri, Jul 21, 2017 at 8:28 PM, wrote:
> Hi,
>
> mBJ was made to be good for band gaps only, such that there is
> no reason t
Dear developers and users
I did a electron DOS plot. But the total DOS in the plot is not equal to the
sum of the DOS of other atoms in the system where it shouldn't be. I have
attached the graph. I tried figure this out but couldn't guess anything. In my
system, there are two U-atoms and thre
5 matches
Mail list logo