<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:18pt"><div><span style="font-family: 'times new roman', 'new york', times, serif;"><span>Hi, WIEN2K developers and users</span><br></span></div><div style="color: rgb(0, 0, 0); background-color: transparent; font-style: normal;"><span style="font-family: 'times new roman', 'new york', times, serif;">what is the different between FOR (total force), FCA(total force with respect to global cartesian coordinate) and FGL(total force with respect to global coordinate system ) in the scf-file?</span></div><div style="color: rgb(0, 0, 0); background-color: transparent; font-style: normal;"><span style="font-family: 'times new roman', 'new york', times, serif;"> why the amount of partial FOR, FCA and FGL in case.scf for one compound are not equal??</span></div><div style="color: rgb(0, 0, 0); background-color: transparent; font-style: normal;
font-size: 16px; font-family: 'times new roman', 'new york', times, serif;"><span style="font-family: 'times new roman', 'new york', times, serif;"><br></span></div><div style="color: rgb(0, 0, 0); background-color: transparent; font-style: normal; font-size: 16px; font-family: 'times new roman', 'new york', times, serif;"><span style="font-family: 'times new roman', 'new york', times, serif;">the end of case.scf is:</span></div><div><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 13px;"><div style="background-color: transparent;"><br></div><div style="background-color: transparent; color: rgb(0, 0, 0); font-size: 13px; font-family: 'times new roman', 'new york', times, serif; font-style: normal;">TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2</div><div style="background-color: transparent;">:FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces</div><div><span style="background-color:
transparent;">:FOR002: 2.ATOM</span><span style="background-color: rgb(255, 255, 0);"> 44.278 0.000 0.000 -44.278 partial forces</span></div><div style="background-color: transparent;"><br></div><div style="background-color: transparent; color: rgb(0, 0, 0); font-size: 13px; font-family: 'times new roman', 'new york', times, serif; font-style: normal;">TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:</div><div style="background-color: transparent;">:FCA001: 1.ATOM 0.000 0.000 0.000 partial forces</div><div><span style="background-color: transparent;">:FCA002: 2.ATOM </span><span style="background-color: rgb(255, 255, 0);">-31.309 -31.309 0.000 partial forces</span></div><div style="background-color: transparent;"><br></div><div style="background-color: transparent; color: rgb(0, 0, 0); font-size: 13px; font-family: 'times new roman', 'new york', times, serif; font-style:
normal;">TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:</div><div style="background-color: transparent;">:FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces</div><div><span style="background-color: transparent;">:FGL002: 2.ATOM </span><span style="background-color: rgb(255, 255, 0);"> -31.309274057 -31.309274057 0.000000000 partial forces</span></div><div style="background-color: transparent;"><br></div></span></div></div></body></html>