Hello everyone
I want to do the calculation of the optimal parameters of orthorhombic structure with wien2k code. Please give me your suggestion how I calculate the optimal parameters orthorhombic structure.
If you just want to optimize atomic position use min_lapw. This is an example:
min_lapw -I -j "run_lapw -I -fc 1.0 -renorm -i 40"
If you want to optimize lattice parameters as well, you need to write a script to manually change the lattice constants sequentially and for each sequence optimize the atomic positions. This manual helps you to do this:
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Optimization-Notes.pdf
Please follow these steps
1. c/a ratio optimization
2. b/a ratio optimization
3. volume optimization
You will get orthorhombic structure that give you the lowest energy.
Afiq Radzwan
I am trying to do the steps as you have mentioned , however when i am plotting c/a i get the error tmp2 file is empty . For c/a optimization do i have to make some changes in the script
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