[Wien] Problem when applying mBJ in a charged cell

[Peter Blaha]

I don't think it makes sense to calculate charged cells with a charge of 
-12. Where should the electrons go ?
I'm also not sure if such a "doping" by oxygen makes any sense.

In addition, while a GGA may converge, a meta-GGA which needs a 
consistent kinetic energy density tau may not yield a reasonable 
potential. (or you have made a mistike initializing mbj ?).

On 10/04/2015 06:47 PM, Yocefu Hattori wrote:
> Dear Wien2k users,
>
> I'm trying to perform simulations of InN replacing some oxygen atoms
> with nitrogen. I've created a supercell with 72 atoms and introduced 12
> oxygen atoms. So I removed 12e from case.in2c and then inserted -12 in
> case.inm in order to maintain neutrality.
> Everything went good for a GGA or LDA calculation, but when I tried to
> implement mBJ the following very known problem occurs:
>
> /Error in LAPW1
> 'SELECT' - no energy limits found for atom 1 L= 1
> 'SELECT' - E-bottom -200.00000 E-top -200.00000 //
> /
> My *case.in1c *tested before applying mBJ was:
> /
> //WFFIL EF=.362400152350 (WFFIL, WFPRI, ENFIL, SUPWF)
> 5.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 1 0.30 0.000 CONT 1
> 1 -5.28 0.001 STOP 1
> 2 -1.03 0.002 CONT 1
> 2 0.30 0.000 CONT 1
> 0 0.30 0.000 CONT 1 /
>
> I tried using overall energy linearization at 0.13 ry and the same
> problems occurs. Doing grep :E1_0001 for this *case.scf* I got:
>
> /ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM In1
> :e__0001: OVERALL ENERGY PARAMETER IS 0.1329
> OVERALL BASIS SET ON ATOM IS LAPW
> :E1_0001: E( 1)= 0.1329
> APW+lo
> :E1_0001: E( 1)= -4.9563 E(BOTTOM)= -5.063 E(TOP)= -4.849 2 3 131
> LOCAL ORBITAL
> :E2_0001: E( 2)= -0.5665 E(BOTTOM)= -0.990 E(TOP)= -0.143 1 2 141
> APW+lo
> :E2_0001: E( 2)= 0.1329
> LOCAL ORBITAL
> :E0_0001: E( 0)= 0.1329
> APW+lo/
>
> The*case.output1* is in attachment.
>
> I've searched about this problem on other emails and tested many
> options. I'm trying to manually change Linearization Energy for atom 1..
> but until now I got no success.
>
> Any help would be welcome.
> Thanks.
>
>
> Yocefu Hattori
> University of Sao Paulo - Brazil
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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