Editing Nfreq

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To visualize VASP frequencies with molden, please follow the steps below. Alternatively, you may use [[Jmol]] to your own risk: 

==Installation of nfreq== 
* Open a terminal (#1) and execute: 
 whereis molden
* The first result should be similar to the line below, continue to next step. Otherwise, please install molden following next section.  
 molden: /opt/molden4.8/molden 
* Open another terminal (#2), log into tekla2, and execute:
 mkdir ~/bin # Ignore any error messages
 cp /home/rgarcia/bin/{nfreq.sh,cell.f,cell.exe} ~/bin/ 
* Open another terminal (#3) and execute: 
 mkdir ~/bin # Ignore any error messages 
 cp ~/teklahome/bin/{nfreq.sh,cell.f,cell.exe} ~/bin/ 
* Open another terminal (#4). Navigate to any calculation which contains a frequency calculation without login into tekla2, and execute: 
 nfreq.sh 
* Optional: If you want to extend the cell (eg 3 times in ''x'', 2 in ''y'', 1 in ''z'', you may use: 
 nfreq.sh 3 2 1 
* Optional: If you want to check the frequencies contained in other folder, you may use: 
 nfreq.sh /path/to/frq/OUTCAR/file
* You may combine the last two commands. 


==Installation of molden (optional)== 
* Warning: do not install molden via snap. 
* Open a terminal (#1) and execute: 
 whereis molden 
* If the first result includes any snap result, execute the commands below. Otherwise, go to next step: 
 sudo snap remove molden 
 whereis molden # To confirm snap executable was successful removed
* Execute again the command in step 2 (whereis molden). If the first result looks like /opt/molden4.8/molden, you are done. Otherwise, continue to the next step. 
* Open a terminal (#2), log into tekla2 and execute: 
 cp -rf /home/rgarcia/bin/z-for-newcomers/molden4.8 ~/molden4.8 
* Open another terminal (#3) and execute: 
 sudo mv -rf ~/teklahome/molden4.8 /opt/molden4.8 # write down your workstation password if prompted
* Open your ~/.bashrc file (vi ~/.bashrc) and be sure the following commands do appear (··· indicate arbitrary separation between commands): 
 export MOLDEN=/opt/molden4.8
 ··· 
 PATH="$HOME/bin:···:$MOLDEN:···"
* Open another terminal (#4) and test if molden is already installed by executing: 
 molden