You can probably figure out how to use clmextrapol_lapw by looking at an
optimize.job script:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12205.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08291.html
Thank you very much dear Lyudmila.
I think your suggestion is correct. But i have a question about
clmextrapol_lapw. How can i use this script. Is the below steps correct?
1- First i run the program with lattice parameter 6.08 or 6.98
2- save_lapw -d xxx
3-changing struct file (lattice
On 02.07.2015 14:22, Seyyed Amir Abbas Emami wrote:
When i run the program the charge
fluctuates around 0.02 for more than 1000 iterations and finally do not
converge (I stop it).
...
But when i change the lattice parameter from 6.04 to 6.08 or
5.98 Angstrom the charge converged rapidly.
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