Nfreq
go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP, VASP_beginners
To visualize VASP frequencies with molden, please follow these steps:
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