exercises:2017_ethz_mmm:bands_2
Differences
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| Both sides previous revisionPrevious revision | Next revisionBoth sides next revision | ||
| exercises:2017_ethz_mmm:bands_2 [2017/05/18 13:43] – dpasserone | exercises:2017_ethz_mmm:bands_2 [2017/05/18 13:45] – dpasserone | ||
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| Line 40: | Line 40: | ||
| ===TASK_0==== | ===TASK_0==== | ||
| - | The batch script // **run**// | + | The batch script // **run**// |
| for a conventional cell of Si (ibrav=1 for simple cubic cell). | for a conventional cell of Si (ibrav=1 for simple cubic cell). | ||
| As you can see in the file, 8 atoms are included in the cell of parameter a=5.43A. | As you can see in the file, 8 atoms are included in the cell of parameter a=5.43A. | ||
| Line 93: | Line 93: | ||
| ===TASK_2=== | ===TASK_2=== | ||
| Here the //**run**// script contains the data to run a calculation for a large Si cell | Here the //**run**// script contains the data to run a calculation for a large Si cell | ||
| - | There are 216 atoms corresponding to 3x3x3 of the conventional cell used in the previous calculations | + | There are 216 atoms corresponding to 3x3x3 of the conventional cell (8 atoms per cell in the conventional cell thus 3*3*3*8 atoms in total) |
| <note important> | <note important> | ||
| submit the calculation (it will take ~10 minutes to be completed) | submit the calculation (it will take ~10 minutes to be completed) | ||
exercises/2017_ethz_mmm/bands_2.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1