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

2017-07-30 Thread Gavin Abo
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

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

2017-07-30 Thread chin Sabsu
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

Re: [Wien] problem in DOS

2017-07-30 Thread Gavin Abo
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

Re: [Wien] PBE vs mBJ

2017-07-30 Thread fatima DFT
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

[Wien] problem in DOS

2017-07-30 Thread shaymlal dayananda
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