i'm using wien2k code to calculate structural parameters of monoclinic structure .....how can we do that ......i need all steps that i have to do it ......thank you
I mean the parameters a,b and c (structural parameters) that associated to fundamental state of system
I do the optimization using similar process as shown:
dear Soukaina Chahib
you should do this process: for example you put "a=1.12" after initialize and run SCF, check the total energy. go back to first step and repeat process again by increasing "a" and check the Etot.you should do this process until Etot doesnt change! then choose the first value of "a". after this process you can optimize your structure.
Ying Xuan Ng but there is 3 lattice parameters a=b and c
which file we found the final value of each parameter
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