Dear Wien2k developers
I want to calculate the electron density on a Hexagonal supercell of
Bi2Se3, with wien version 14.2 .
Typically , I select one layer perpendicular c-crystallography and
accomplish El.Dense completely, finally select the “rhoplot” and tick
“3D-plot” to draw 3D-electron densi
o different case.in0_grr the same?
>
>
> On Sat, 19 Dec 2015, shima pourrad wrote:
>
>
>> Dear Tran
>>
>> I ran the calculations with “i 200” to increase the default iterations,
>> but I don’t know why my second calculation leads to different results! I
>> ran
ch back to default
> parameters in case.inm to reach convergence a little bit faster.
>
> F. Tran
>
>
> On Wed, 16 Dec 2015, shima pourrad wrote:
>
>
>> Dear F.Tran
>>
>> I appreciate a lot because of your explanation. I ran the calculations
>> with -ec 0
; -ec 0.0001 -cc 0.0001
> which is fairly good criteria. Then, maybe the two calculations
> give same results.
>
>
>
> On Mon, 14 Dec 2015, shima pourrad wrote:
>
>
>> Hi
>>
>> Thanks for your prompt answer.
>>
>> Yes, for the first calculation
made it does not matter which one
> of these two is specified in case.in0_grr:
> "EX_GRR EC_NONE VX_GRR VC_NONE"
> "EX_GRR VX_GRR"
>
> So, I don't understand why you got two different results.
> Can you show us the input files case.in0 and case.in0_grr
&g
Dear P.Blaha and F.Tran and Wien2k Users
I am running wien version14.2 .The purpose of my calculations is to get
accurate gap and band structure. Hence I am performing MBJ calculations
with the parameters special to semiconductors.
I would like to ask how we should edit case.in0_grr for a mbj cal
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