Differences

This shows you the differences between two versions of the page.

--- exercises:2017_ethz_mmm:bands_2 [2017/05/18 13:43] – dpasserone
+++ exercises:2017_ethz_mmm:bands_2 [2017/05/18 13:52] – dpasserone
@@ Line 10: / Line 10: @@
 module load python/2.7.12
 </code>
 **go to your scratch directory:**
@@ Line 40: / Line 41: @@
 ===TASK_0====
-The batch script // **run**// contain the instruction to run a quantum-espresso DFT calculation
+The batch script // **run**// contains the instruction to run a quantum-espresso DFT calculation
 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.
@@ Line 61: / Line 62: @@
 qsub run
 </code>
+**PLEASE NOTE:**
+<code>
+qstat | grep your_username
+</code>
+if in the 5th column you see
+"Q" it means that your job is still waiting in the queue
+"R" your job is running
+"C" your job is completed
+If you do not get anything your job was completed as well
 Have a look to the output generated: si.out
@@ Line 93: / Line 108: @@
 ===TASK_2===
 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) used in the previous calculations
 <note important>
 submit the calculation (it will take ~10 minutes to be completed)