updated the wien2k documentation page

docs/software/packages/wien2k.md

@@ -10,7 +10,7 @@
 ## Available modules
 Do note that the WIEN2k is for VSC5
 ```
-24.1-intel-2021.9.0-oneapi_vsc5
+wien2k/24.1-intel-2021.9.0-oneapi_vsc5
 ```
 
 ## Initial setup
@@ -43,8 +43,8 @@ module load wien2k/.24.1-intel-2021.9.0-oneapi
 export cores_per_node=128
 
 ################## user setting for parallelization
-export OMP_NUM_THREADS=1
-export mpi_jobs=128              # set it clever according to yourk-points
+export OMP_NUM_THREADS=4
+export mpi_jobs=1              # set it clever according to yourk-points
 #
 # together with the number of nodes this will create a .machines file with
 # cores_per_node*number_of _nodes  cores.
@@ -80,8 +80,11 @@ line=$(($line+1))
 done
 
 echo granularity:1 >> .machines
-echo extrafine:1   >> .machines
+echo extrafine:1 >> .machines
+
+echo 'omp_lapw0:32' >>.machines # or set to 16 or 64 parallel jobs for LAPW0
 
+##### add your commands here
 run_lapw -p -NI -i 1
 ```
 
@@ -100,6 +103,8 @@ Check the [user guide](http://wien2k.at/reg_user/textbooks/){:target="_blank"} f
 
 * It is strongly advised to use parallelisation via OMP_NUM_THREAD first and only use mpi-jobs when the simulations get very large (e.g. supercells of more than 60 atoms). The reason is because OMP_NUM_THREAD (shared memory parallelisation) works about 2 times faster than mpi-jobs (no shared memory parallelisation).
 
+* One can check the performance of the simulations, timing and errors in the case.dayfile. It is a good indicator if one needs to change the parallelization settings to get better performance.  
+
 * One can switch from the ELPA library to ScaLAPACK by changing the second line in the `.in1` or `.in1c` file. from `ELPA` to `SCALA`.
 ```
 6.50     10   6   ELPA  pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)