[Wien] How to get accurate GAP using BJ or mBJ methods?
delamora
delamora at unam.mx
Fri Mar 4 19:11:20 CET 2016
Dear Fabien,
I think that there is a confusion here;
Semi empirical methods need parameters and one get, adjusting parameters, good results
On the other hand DFT, in principle, does not need adjustable parameters.
There are issues that need adjustable parameters, such as the Hubbard U.
My impression was that the BJ was an improvement that did not need any extra adjustable parameters, but from what you are saying, I am wrong. Is this the case?
We used the mBJ for K2LnTa3O10 (1) and for Ce1/3NbO3 (2) and we got good results. Was this just good luck?
Yours
Pablo de la Mora
1) https://www.researchgate.net/profile/Pablo_De_La_Mora/publication/258749881_Evaluation_of_the_band-gap_of_Ruddlesden-Popper_tantalates/links/54ad94470cf24aca1c6f66c0.pdf
2 ) On the mechanism of electrical conductivity in Ce1/3NbO3, Computational Materials Science Volume 111, January 2016, Pages 101–106
________________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at>
Enviado: lunes, 29 de febrero de 2016 11:40 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] How to get accurate GAP using BJ or mBJ methods?
The fundamental problem of DFT is to be an approximate method whatever
is the xc functional/potential that is used.
Anyway, if you really need band structure for your compounds with correct
band gap, then you can empirically adjust the parameter c of the mBJ
potential until the desired band gaps is obtained. For this, you need
to create the file case.in0abp.
For instance if you want to fix c to 1.2, the case.in0abp should be like
this (see Sec. 4.5.9 of the UG):
1.2
0.0
1.0
F. Tran
On Mon, 29 Feb 2016, JingQun wrote:
>
> Dear all,
>
> I am running wien 14.2 on a machine with operating system centos 6.5, fortran compiler ifort.
>
> I want to calculate the electronic structures of borates （such as BBO, KBBF, LBO, and so on）and get accurate GAP using BJ or mBJ methods. During the calculation, I have encountered some problems. They are:
>
> 1, Take KBBF for example. The bandgap of KBBF is 8.0 eV (the UV cutoff edge is about 155 nm). During the calculation, the unit-cell parameters and atomic coordinates were obtained from XRD, and the RMT were set as K (2.50), Be(1.28), B(1.19), O(1.38)
> F(1.56). The core electron states were separated from the valence states by -8.0 Ry, and the Rkmax was set as 5.0. The Irreducible Brillouin Zon was sampled at 500 k-points without shifted meshes, and the convergent condition for SCF was set as 10E(-5). In
> order to get accurate GAP as described elsewhere, a mBJ method was used. While unlike many other successful example, the bandgap obtained is either larger or smaller than the experimental values. That is to say, when I chose ‘Original mBJ values (Tran,Blaha
> PRL102,226401)’to calculate, the GAP of KBBF is about 11.504 eV, much larger than the experimental values (8.0 eV), while when I chose ‘Unmodified BJ potential (Becke,Johnson J.Chem.Phys 124,221101’, the result is 7.301 eV, smaller than experimental values.
> Can anyone kindly tell me how to get accurate bandgap value of borates ?
>
> PS: The KBBF.struct, KBBF.in1c, KBBF.in2c were added as attachment.
>
> KBBF.struct
>
> blebleble
> R LATTICE,NONEQUIV.ATOMS 5 155 R32
> MODE OF CALC=RELA unit=bohr
> 8.364065 8.364065 35.454261 90.000000 90.000000120.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 4
> K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.72172000 Y=0.72172000 Z=0.72172000
> MULT= 2 ISPLIT= 4
> -2: X=0.27828000 Y=0.27828000 Z=0.27828000
> F NPT= 781 R0=.000100000 RMT= 1.56 Z: 9.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.80242000 Y=0.80242000 Z=0.80242000
> MULT= 2 ISPLIT= 4
> -3: X=0.19758000 Y=0.19758000 Z=0.19758000
> Be NPT= 781 R0=.000100000 RMT= 1.28 Z: 4.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.50000000 Y=0.19045000 Z=0.80955000
> MULT= 3 ISPLIT= 8
> -4: X=0.80955000 Y=0.50000000 Z=0.19045000
> -4: X=0.19045000 Y=0.80955000 Z=0.50000000
> O NPT= 781 R0=.000100000 RMT= 1.38 Z: 8.00000
> LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254
> 0.0000000-0.8660254 0.5000000
> 1.0000000 0.0000000 0.0000000
> ATOM -5: X=0.50000000 Y=0.50000000 Z=0.50000000
> MULT= 1 ISPLIT= 4
> B NPT= 781 R0=.000100000 RMT= 1.19 Z: 5.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 6 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 0-1 0 0.00000000
> 1
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 2
> 0 0-1 0.00000000
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 3
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1 0 0 0.00000000
> 4
> 0 0 1 0.00000000
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 5
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 6
>
> KBBF.in1c
>
> WFFIL EF=-.100583812400 (WFFIL, WFPRI, ENFIL, SUPWF)
> 5.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 0 -2.30 0.002 CONT 1
> 0 0.30 0.000 CONT 1
> 1 -1.08 0.002 CONT 1
> 1 0.30 0.000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 0 -1.90 0.002 CONT 1
> 0 0.30 0.000 CONT 1
> 1 0.30 0.000 CONT 1
> 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 0 0.30 0.000 CONT 1
> 0 -7.51 0.001 STOP 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 0 -1.46 0.002 CONT 1
> 0 0.30 0.000 CONT 1
> 1 0.30 0.000 CONT 1
> 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 0 0.30 0.000 CONT 1
> 1 0.30 0.000 CONT 1
> K-VECTORS FROM UNIT:4 -11.0 1.5 54 emin / de (emax=Ef+de) / nband
>
> KBBF.in2c
>
> TOT (TOT,FOR,QTL,EFG,FERMI)
> -14.00 52.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
> TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
> 0 0 2 0 -3 3 4 0 4 3 -5 3 6 0 6 3 6 6
> 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6
> 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6
> 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
> 0 0 2 0 -3 3 4 0 4 3 -5 3 6 0 6 3 6 6
> 14.00 GMAX
> NOFILE FILE/NOFILE write recprlist
>
> 2, In some papers, they said ‘The potential and charge density in the muffin-tin (MT) spheres are expanded in spherical harmonics with lmax = 8 and non-spherical components up to lmax = 6.’I don’t know how to set different lmax value during the calculation.
> Can anyone tell me how to do ?
>
> Thanks very much.
>
> Yours
>
> Qun Jing
>
>
>
>
>
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