I am making CPMD of water. So I already made electronic and ionic relaxation and molecular dynamics. So how can I visualize my results? I tried cppp.x code, but it works until v.6.3 only. Is there another way?
Visualization program: Xcrysden (axsf format) or VMD.
Dear Baurzhan Salimzhanov ,
VMD is a good option. See the link.
https://www.ks.uiuc.edu/Research/vmd/plugins/molfile/xsfplugin.html
good luck
Dear Ranylson Marcello Leal Savedra , thank you for your answer! I tried vmd, but how can I load data from Car-Parrinello Quantum espresso into vmd and visualize it?
Dear Baurzhan Salimzhanov ,
(1) A functional option is described in the tutorial. See the link http://www.ks.uiuc.edu/Training/Tutorials/cpmd-vmd.pdf
(2) However if you are trying to load a long trajectory, your computer's memory needs to be larger than the file size.
Dear Baurzhan Salimzhanov
Did you manage to load the trajectory from CP calculation in VMD? I am trying to load CP.pos file but it is not working for me and I also tried to convert it to axsf but still, there is some problem. Cab you help me in this?
Vivek
The following link provides a script 'cptoaxsf .py' to convert cp.x output to an axsf movie file. You need to run the script in the folder containing the .cel and .pos files.
Usage is mentioned inside the script.
https://github.com/rashidrafeek/Quantum-Espresso-scripts
The script uses 'abipy' to write to axsf file. So you may need to install it by `pip install abipy`.
Hello Baurzhan Salimzhanov ,
You can also try executing the attached fortran code. Input tags are similar to that of cppp.x. You can go through the program before preparing its input file.
Regards
Sharad
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