<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px"><div id="yui_3_16_0_1_1455597273859_2467"> Dear WIEN2k users,</div><div id="yui_3_16_0_1_1455597273859_2474">As I can guess mini or PORT program works as: </div><div id="yui_3_16_0_1_1455597273859_2473">The program gets Energy ( and forces) of compound and positions of atoms which have forces.</div><div id="yui_3_16_0_1_1455597273859_2524">PORT program using these data provides next new positions related to atoms which have forces.</div><div id="yui_3_16_0_1_1455597273859_2525" dir="ltr">using new generated struct file with new positions, the PORT program does a scf.</div><div id="yui_3_16_0_1_1455597273859_2526" dir="ltr">Now, The program gets new energy of compound with new positions of atoms which have forces and produces next new positions.</div><div id="yui_3_16_0_1_1455597273859_2566" dir="ltr">The PORT repeats the above steps till forces drops below for example 1 . </div><div id="yui_3_16_0_1_1455597273859_2587" dir="ltr"><br></div><div id="yui_3_16_0_1_1455597273859_2588" dir="ltr"><br></div><div id="yui_3_16_0_1_1455597273859_2589" dir="ltr">First question</div><div id="yui_3_16_0_1_1455597273859_2590" dir="ltr">Are the above steps correct?</div><div id="yui_3_16_0_1_1455597273859_2634" dir="ltr"><br></div><div id="yui_3_16_0_1_1455597273859_2635" dir="ltr">second question</div><div id="yui_3_16_0_1_1455597273859_2636" dir="ltr">How does PORT produces equivalent positions related to new positions When the program want to generate the new struct file with new positions?</div><div id="yui_3_16_0_1_1455597273859_2656" dir="ltr"><br></div><div id="yui_3_16_0_1_1455597273859_2657" dir="ltr">Third question</div><div id="yui_3_16_0_1_1455597273859_2658" dir="ltr">When the positions of atom are as X=Y=Z, Does PORT program get only energy and for example X position or energy and (X,Y,Z) positions as input data? Because when (X=Y=Z) and PORT program get (X,Y,Z) as a input data may produces new positions as (Xn#Yn#Zn) which make error because (X=Y=Z).</div><div id="yui_3_16_0_1_1455597273859_2726" dir="ltr"><br></div><div id="yui_3_16_0_1_1455597273859_2725" dir="ltr"><br></div><div id="yui_3_16_0_1_1455597273859_2724" dir="ltr">With best,</div><div id="yui_3_16_0_1_1455597273859_2776" dir="ltr">Amir</div><div id="yui_3_16_0_1_1455597273859_2669" dir="ltr"> </div><div id="yui_3_16_0_1_1455597273859_2597" dir="ltr"><br></div></div></body></html>