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--- exercises:2017_ethz_mmm:bands_2 [2017/05/18 13:38] – 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/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 calculaiton
+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.
 The primitive cell (ibrav=2 for fcc) would contain only 2 atoms and would not be cubic.
-The scirpt is ment to run a calculation to optimize the wavefuntion of the system and to compute the total energy.
+The script is meant to run a calculation to optimize the wavefunction of the system and to compute the total energy.
-A sinlge k point, Gamma, is used for the summation over the Brillouin Zone.
+A single k point, Gamma, is used for the summation over the Brillouin Zone.
 <note important>
@@ Line 53: / Line 54: @@
   * the type of lattice (ibrav) is specified
   * the coordinates of the atoms are provided in crystal coordinates
-  * the Monkhorst-Pack grid (in this case only Gamma point) is specifyed for the BZ sums
+  * the Monkhorst-Pack grid (in this case only Gamma point) is specified for the BZ sums
   * how many electrons do we have in the system?
-  * how many occupied egigenvector do we have for each k-point (the occupation is printed in the output for each k-point after the energies of the eigenvalues belonging to the k-point
+  * how many occupied eigenvector do we have for each k-point (the occupation is printed in the output for each k-point after the energies of the eigenvalues belonging to the k-point
 Submit the calculation to the queue
@@ Line 62: / Line 63: @@
 </code>
-Have a look to th eoutput generated: si.out
+**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
   * identify where the symmetry operations used by the code are listed
   * identify the k-points used during the calculations
   * find where the eigenvalues (provided in eV) for each k-point are printed
-  * find the total energy of teh system
+  * find the total energy of the system
 to find  the total energy of the system you can also type:
@@ Line 92: / Line 107: @@
 ===TASK_2===
-Here the //**run**// script contains teh 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 previuos 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)
 compare the total energy (**THAT WE CALL E27**)obtained in this calculation with the ones obtained in task_0,0b,0c,1
-  *  why the total energy obtained in TASK_1 is closer to E27/27 compared to the energies obtained in TASKS 0,0b,0c?
+  *  why the total energy obtained in TASK_1 is closer to **E27**/27 compared to the energies obtained in TASKS 0,0b,0c?
   *  Compare the eigenvalues that you have now at the Gamma k-point with the eigenvalues you had on the different k-points for the calculation of TASK_1. All the eigenvalues obtained in TASK_1, that are subdivided in different k-points are now grouped in a single k-point.
   * How many k-points are used in the calculation of TASK_1 as listed in si.out? why not 27?
@@ Line 111: / Line 126: @@
 In the input I specified in "crystal coordinates" (but units of the reciprocal lattice vectors not units of the unit cell vectors)
 the 100 k-points used to sample the L-G and G-X symmetry lines.
-The k-points in sibands.out are given in cartesian cooridnates in units of 2pi/a.(as will be used in TASK_5)
+The k-points in sibands.out are given in cartesian coordinates in units of 2pi/a.(as will be used in TASK_5)
 <note important>
 submit the calculation
@@ Line 128: / Line 143: @@
 The aim of tasks 4 and 5 is to get familiar with what happens to the representation of bandsturctures
 if we change the simulation cell.
-In task 4 I assing to the conventional cell of Si a large lattice parameter,
+In task 4 I assign to the conventional cell of Si a large lattice parameter,
 the 8 Si atoms of the cell will then be quite far one each other and will almost not interact
 This is of course not a correct representation of Bulk Si, it is instructive to see
-that the bands will reduce to flat lines corresponding to the s and p orbitals o fthe isolated Si atoms
+that the bands will reduce to flat lines corresponding to the s and p orbitals of the isolated Si atoms
 <note important>
 following the procedure of TASK_3 submit the calculation and plot the bandstructure