[Wannier] Fwd: Re: Fwd: HOMO - LUMO orbital plot with WANNIER90

[Franck Ngassamnyakam]

-------- Message original -------- 

 		SUJET:
 		Re: Fwd: HOMO - LUMO
orbital plot with WANNIER90

 		DATE:
 		2019-03-07 17:45

 		DE:

		Nicola Marzari <nicola.marzari at epfl.ch>

 		À:
 		Franck Ngassamnyakam
<franck.ngassamnyakam at ipcms.unistra.fr>

On 07/03/2019 09:32, Franck
Ngassamnyakam wrote:
> Hello sir,
> 

hi - post to the mailing list of
wannier90.

nicola

> I am Phd student and user of wannier90, I have
notamentally use it for 
> the projection of d orbitals for on my
molecule and it has worked well. 
> I would like to represent the HOMO
and LUMO for my molecule as in the 
> reference below. I know the range
of energy for the Homo for example 
> (-0.3eV has -0.03eV) and can look
in the .eig file that corresponds to a 
> number of band. but now how to
represent all these orbitals that I call 
> HOMO without projecting on a
site.?
> 
> 
> thank you in advance
> Franck Olivier; Phd sutdent;
France
>
https://www.researchgate.net/figure/color-online-Molecular-orbitals-of-Bz-around-the-HOMO-and-LUMO-states-The-energy_fig1_23992905
>
dis_num_iter = 1000
> dis_froz_max = -0.03
> 
> dis_froz_min = -0.3
>

> num_iter = 400
> 
> 
> 
> 
> 
> num_wann = 1 ! set to NBANDS by
VASP
> num_bands = 192
> 
> begin unit_cell_cart
> 20.0818326 0.0000000
0.0000000
> 0.0000000 20.0818326 0.0000000
> 0.0000000 0.0000000
42.0000000
> end unit_cell_cart
> 
> begin atoms_cart
> Co 8.4719077
10.2563759 22.7979721
> N 7.0992371 11.6128828 22.8806262
> N 8.4591422
13.6235986 22.9905351
> N 9.8275579 11.6312353 22.7766605
> N 11.8413231
10.2809716 22.6772653
> N 9.8493155 8.8983473 22.8106628
> N 8.4972126
6.8882439 22.9193479
> N 5.1007154 10.2414614 22.7655847
> N 7.1164144
8.8838492 22.7847675
> C 5.7318374 11.3962847 22.8839989
> C 5.0353642
12.6642944 23.0673100
> C 3.6907839 13.0217733 23.1627728
> C 3.3637798
14.3615608 23.3983243
> C 4.3631661 15.3372506 23.5363360
> C 5.7105600
14.9852990 23.4279952
> C 6.0389503 13.6526812 23.1882868
> C 7.3116309
12.9708856 23.0288320
> C 9.6093817 12.9954608 22.8349492
> C 10.8752079
13.7035830 22.7305249
> C 11.2122375 15.0566750 22.7320283
> C
12.5611505 15.4025941 22.6274261
> C 13.5539800 14.4174479 22.5266584
>
C 13.2224600 13.0617098 22.5286921
> C 11.8773333 12.7102189
22.6248860
> C 11.1915389 11.4293099 22.6747156
> C 11.2124980 9.1242834
22.7812244
> C 11.9235479 7.8636771 22.9140186
> C 13.2806382 7.5498287
22.9695305
> C 13.6530548 6.2190024 23.1739887
> C 10.9370366 6.8573301
23.0360196
> C 12.6756938 5.2230628 23.3273886
> C 11.3130091 5.5302804
23.2434293
> C 9.6490782 7.5340816 22.9317492
> C 7.3401385 7.5193281
22.8147628
> C 6.0702924 6.8145972 22.7304505
> C 5.7415582 5.4599840
22.7272160
> C 4.3955373 5.0971642 22.6372136
> C 3.3979547 6.0781042
22.5481222
> C 3.7206278 7.4379130 22.5568136
> C 5.0635962 7.8058586
22.6505493
> C 5.7487855 9.0900211 22.7157297
> F 2.0753856 14.7325284
23.5049131
> F 4.0080486 16.6138608 23.7798939
> F 6.6399029 15.9420713
23.5804691
> F 10.3069259 16.0473380 22.8297152
> F 12.9311324
16.6939236 22.6253360
> F 14.8381059 14.7990820 22.4289575
> F
14.2176705 12.1624958 22.4393324
> F 14.2434092 8.4768994 22.8403942
> F
14.9532243 5.8713122 23.2333004
> F 13.0766597 3.9619767 23.5682403
> F
10.4223197 4.5342516 23.3882920
> F 6.6669605 4.4906965 22.8110490
> F
4.0270540 3.8028124 22.6340326
> F 2.6869862 12.1368958 23.0412755
> F
2.1165176 5.6821046 22.4542191
> F 2.7151616 8.3263016 22.4702057
> end
atoms_cart
> 
> mp_grid = 1 1 1
> 
> begin kpoints
> 0.000000000000
0.000000000000 0.000000000000
> end kpoints
> 
> 

 
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