exercises:2017_ethz_mmm:bands_2
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
exercises:2017_ethz_mmm:bands_2 [2017/05/18 13:43] – dpasserone | exercises:2017_ethz_mmm:bands_2 [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
---|---|---|---|
Line 10: | Line 10: | ||
module load python/ | module load python/ | ||
</ | </ | ||
+ | |||
**go to your scratch directory: | **go to your scratch directory: | ||
Line 40: | Line 41: | ||
===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 61: | Line 62: | ||
qsub run | qsub run | ||
</ | </ | ||
+ | |||
+ | |||
+ | **PLEASE NOTE:** | ||
+ | |||
+ | < | ||
+ | qstat | grep your_username | ||
+ | </ | ||
+ | if in the 5th column you see | ||
+ | * " | ||
+ | * " | ||
+ | * " | ||
+ | If you do not get anything your job was completed as well | ||
+ | |||
+ | |||
Have a look to the output generated: si.out | Have a look to the output generated: si.out | ||
Line 93: | Line 108: | ||
===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_2.1495115011.txt.gz · Last modified: 2020/08/21 10:15 (external edit)