From task 33 and 53, I generated the 3d plot data of electron localisation function(ELF3D.OUT) and charge density (RHO3D.OUT). In the output data file, the 4th column which is represent the chager density having the large value at origin, similarly ELF get the smaller value (0.7445323085E-15).
Is there any mistake in my calculation?
Thank you in advance.
Hello Vitaliy Romaka,
Thanks for responding and Sorry for late reply, but I can't plot the correct 3D charge density plot from RHO3D.OUT. Can you please tell me how do I plot the 3D charge density.?
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hello Vitaliy Romaka,
Thanks for responding and Sorry for late reply, but I can't plot the correct 3D charge density plot from RHO3D.OUT. Can you please tell me how do I plot the 3D charge density.?
Thanks in advance
Vijay
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Dear users,
From task 33 and 53, I generated the 3d plot data of electron localisation function(ELF3D.OUT) and charge density (RHO3D.OUT). In the output data file, the 4th column which is represent the chager density having the large value at origin, similarly ELF get the smaller value (0.7445323085E-15).
Is there any mistake in my calculation?
Thank you in advance.
RHO3D.OUT
60 60 60 : grid size
0.000000000 0.000000000 0.000000000 31544.99503
0.1344873500 0.000000000 0.000000000 165.6341088
0.2689747000 0.000000000 0.000000000 28.30638520
0.4034620500 0.000000000 0.000000000 8.895913682
0.5379494000 0.000000000 0.000000000 6.141316694
0.6724367500 0.000000000 0.000000000 3.904921358
0.8069241000 0.000000000 0.000000000 2.231832399
0.9414114500 0.000000000 0.000000000 1.227361165
1.075898800 0.000000000 0.000000000 0.6775806208
1.210386150 0.000000000 0.000000000 0.3854919323
1.344873500 0.000000000 0.000000000 0.2292585511
1.479360850 0.000000000 0.000000000 0.1427435140
1.613848200 0.000000000 0.000000000 0.9420152591E-01
1.748335550 0.000000000 0.000000000 0.6604918030E-01
1.882822900 0.000000000 0.000000000 0.4906651266E-01
2.017310250 0.000000000 0.000000000 0.3701316603E-01
2.151797600 0.000000000 0.000000000 0.2907199448E-01
2.286284950 0.000000000 0.000000000 0.2329790298E-01
2.420772300 0.000000000 0.000000000 0.1911637284E-01
2.555259650 0.000000000 0.000000000 0.1604006880E-01
2.689747000 0.000000000 0.000000000 0.1371306405E-01
2.824234350 0.000000000 0.000000000 0.1190057675E-01
2.958721700 0.000000000 0.000000000 0.1045893669E-01
3.093209050 0.000000000 0.000000000 0.9303961341E-02
3.227696400 0.000000000 0.000000000 0.8385124371E-02
3.362183750 0.000000000 0.000000000 0.7667986516E-02
3.496671100 0.000000000 0.000000000 0.7124777101E-02
3.631158450 0.000000000 0.000000000 0.6731139864E-02
3.765645800 0.000000000 0.000000000 0.6466258600E-02
3.900133150 0.000000000 0.000000000 0.6314088395E-02
4.034620500 0.000000000 0.000000000 0.6264515856E-02
4.169107850 0.000000000 0.000000000 0.6314088395E-02
4.303595200 0.000000000 0.000000000 0.6466258600E-02
4.438082550 0.000000000 0.000000000 0.6731139864E-02
4.572569900 0.000000000 0.000000000 0.7124777101E-02
4.707057250 0.000000000 0.000000000 0.7667986516E-02
4.841544600 0.000000000 0.000000000 0.8385124371E-02
4.976031950 0.000000000 0.000000000 0.9303961341E-02
5.110519300 0.000000000 0.000000000 0.1045893669E-01
5.245006650 0.000000000 0.000000000 0.1190057675E-01
5.379494000 0.000000000 0.000000000 0.1371306405E-01
5.513981350 0.000000000 0.000000000 0.1604006880E-01
5.648468700 0.000000000 0.000000000 0.1911637284E-01
5.782956050 0.000000000 0.000000000 0.2329790298E-01
5.917443400 0.000000000 0.000000000 0.2907199448E-01
6.051930750 0.000000000 0.000000000 0.3701316603E-01
6.186418100 0.000000000 0.000000000 0.4906651266E-01
6.320905450 0.000000000 0.000000000 0.6604918030E-01
6.455392800 0.000000000 0.000000000 0.9420152591E-01
6.589880150 0.000000000 0.000000000 0.1427435140
6.724367500 0.000000000 0.000000000 0.2292585511
6.858854850 0.000000000 0.000000000 0.3854919323
6.993342200 0.000000000 0.000000000 0.6775806208
7.127829550 0.000000000 0.000000000 1.227361165
7.262316900 0.000000000 0.000000000 2.231832399
7.396804250 0.000000000 0.000000000 3.904921358
7.531291600 0.000000000 0.000000000 6.141316694
7.665778950 0.000000000 0.000000000 8.895913682
7.800266300 0.000000000 0.000000000 28.30638520
7.934753650 0.000000000 0.000000000 165.6341088
0.000000000 0.1344873500 0.000000000 165.6341088
0.1344873500 0.1344873500 0.000000000 85.10126964
With Regards
Vijay
There is no mistake
Hello Vitaliy Romaka,
Thanks for responding and Sorry for late reply, but I can't plot the correct 3D charge density plot from RHO3D.OUT. Can you please tell me how do I plot the 3D charge density.?
Hello Vitaliy Romaka,
Thanks for responding and Sorry for late reply, but I can't plot the correct 3D charge density plot from RHO3D.OUT. Can you please tell me how do I plot the 3D charge density.?
Thanks in advance
Vijay
Exercise #3 from tutorial
https://sites.google.com/site/tinykpoint/elk-tutorial
Hi Vijay,
There is a video on Youtube on 'VESTA example for Elk' by 'Vitaliy Romaka' which explains as how we can plot charge density.