# opening conda environment ``` conda activate /home/$USER/miniconda3/envs/qe ``` # check pw.x ``` pw.x ``` check that the program asks for input. Then close the command with ctrl-c # create a working directory ``` mkdir NaCl ``` # download the input file open https://raw.githubusercontent.com/MineralsCloud/WorkshopFall2022/main/qz/NaCl/B1/template.in and copy the file. # create the input file * go the directory `NaCl` * type the command ``` cat > nacl.scf.in ``` then paste the file you have copied and close with ctrl-d # create the pseudo directory and download there the pseudopotentials ``` mkdir pseudo cd pseudo wget pseudopotentials.quantum-espresso.org/upf_files/Na.pbesol-spnl-kjpaw_psl.1.0.0.UPF wget pseudopotentials.quantum-espresso.org/upf_files/Cl.pbesol-nl-kjpaw_psl.1.0.0.UPF ``` # now we are ready to run the calculation ``` pw.x -i nacl.in | tee out_scf ``` * check the final total energy ``` grep ! out_scf ``` * check the forces ``` grep Forces -A 3 out_scf ``` * check the stress ``` grep -A 4 "total stress" out_scf ``` # Stishovite for the stishovite we need to do the same steps as before: * go to the home directory e.g. `cd` * make the stishovite directory and go in ``` mkdir stisho cd stisho ``` * go to https://raw.githubusercontent.com/MineralsCloud/WorkshopFall2022/main/qz/Stishovite/template.in * copy the file and paste it as done for the nacl ``` cat > stish.in ``` close the file with ctrl-d * create the pseudo directory ``` mkdir pseudo cd ```![](https://i.imgur.com/Jsed4ZZ.gif) * copy the pseudos ``` wget pseudopotentials.quantum-espresso.org/upf_files/O.pbesol-n-kjpaw_psl.1.0.0.UPF wget pseudopotentials.quantum-espresso.org/upf_files/Si.pbesol-nl-kjpaw_psl.1.0.0.UPF ``` * run the calculation ``` cd ~/stisho pw.x -i stish.in | tes out_scf ``` ... this takes more time, if you are in haste you can reduce the k-points * open the input file ``` vi stish.in ``` * change the k-point sampling * from ``` K_POINTS { automatic } 4 4 6 1 1 1 ``` * to ``` K_POINTS { automatic } 2 2 3 1 1 1 ```