<div>Dear all,</div> <div> </div> <div>I´m new in Wien2k. I want to optimizar the positions in a unit cell with 48 atoms. I want to using the option NEWT. I run_lapw -fc 1.0 &. The result is Ok. Then I create the file case.inM and change the position of the atoms that I want to optimizar. I Have 3 questions that the userguide is not clear. </div> <div> </div> <div>1) How I create the file case.finM?</div> <div>2) After creating the file case.finM it is only to run min_lapw?</div> <div>3) How to known if is it varying the wanted positions and converging correctly? </div> <div> </div> <div>Thanks for help</div> <div> </div> <div>Luiz Cláudio</div> <div> </div><p> 
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