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