exercises:2017_ethz_mmm:bands_1
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exercises:2017_ethz_mmm:bands_1 [2017/05/10 11:18] – dpasserone | exercises:2017_ethz_mmm:bands_1 [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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</ | </ | ||
+ | |||
+ | ====Task1==== | ||
<note warning> | <note warning> | ||
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[[https:// | [[https:// | ||
- | all data necessary | + | all data necessary |
</ | </ | ||
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modify the python script hfo2.py according to your needs. | modify the python script hfo2.py according to your needs. | ||
- | Execution of the python script will open ASE visualizer showing you the structure, | + | (replace " |
+ | |||
+ | Execution of the python script | ||
+ | < | ||
+ | python hfo2.py | ||
+ | </ | ||
+ | |||
+ | will open the ASE visualizer showing you the structure, | ||
will produce the file hfo2.xyz, hfo2.png and hfo2.pov | will produce the file hfo2.xyz, hfo2.png and hfo2.pov | ||
to create a " | to create a " | ||
+ | < | ||
povray +W320 +H320 -I./ | povray +W320 +H320 -I./ | ||
+ | </ | ||
or executing the script | or executing the script | ||
- | ./povray.sc (that will take care of removing files hfo2.jpg and hfo2.inc) | + | < |
+ | ./ | ||
+ | </ | ||
+ | (that will take care of removing files hfo2.jpg and hfo2.inc) | ||
</ | </ | ||
<note warning> | <note warning> | ||
-how many atoms are contained in the unit cell? | -how many atoms are contained in the unit cell? | ||
+ | |||
+ | -compute the volume of the unit cell | ||
</ | </ | ||
+ | ====Task2==== | ||
Have a look at the atomic coordinates, | Have a look at the atomic coordinates, | ||
<note warning> | <note warning> | ||
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</ | </ | ||
+ | |||
+ | ====Task 3==== | ||
Check the lecture notes for the free electron model and: | Check the lecture notes for the free electron model and: | ||
<note warning> | <note warning> | ||
+ | |||
+ | |||
+ | ====Task 4==== | ||
Have a look at this ASE page to compute bandstructures and the symmetry points of the Brillouin zone of a crystal: | Have a look at this ASE page to compute bandstructures and the symmetry points of the Brillouin zone of a crystal: | ||
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Compute the free electron bandstructure of Si and Cu | Compute the free electron bandstructure of Si and Cu | ||
(Have a look at the scripts included in the exercise directory) | (Have a look at the scripts included in the exercise directory) | ||
+ | |||
+ | Write the CARTESIAN COORDINATES of the Gamma, X, W points of FCC | ||
</ | </ | ||
exercises/2017_ethz_mmm/bands_1.1494415113.txt.gz · Last modified: 2020/08/21 10:15 (external edit)