Dear Andrei, You said in your SIESTA-tuto that the frozen phonon calculations usually proceed after CG relaxation. Is that means we should first set "MD.TypeOfRun CG" to relax and then change it to "MD.TypeOfRun FC" with "UseSaveData T" and "MD. UseSaveXV T" to calculate the force constants? Thank you very much!
Best wishes, Zhongli 2009/6/4 <apost...@uni-osnabrueck.de> > > Hello, > > Thanks for your article. It is very informative but could you give some > > additional information on how to choose the k-point mesh? > > yes; I updated the text a bit (also on coninuing a calculation) > > > http://www.home.uni-osnabrueck.de/apostnik/Lectures/SIESTA-tuto.pdf > > Best regards > > Andrei > -- PhD. student of IAMP, Sichuan University, China E-mail: zl.liu.c...@gmail.com