<br>Hi Prof Blaha and wien2k users,
<br> <br> I am trying to optimize internal coordinates of a small semiconductor surface using mini (the 1st methods suggested in the manual):
<br> <br> <br> min_lapw -j "runsp_lapw -I -fc 2.0 -p -it -NI -i 100"
<br> <br>I have followed the steps mentioned in the manual but after 5 geometry it sopped with the message in case.dayfile that force is small. However, when we checked the force on different atoms (shown below), it shows larger forces. So we are not sure why the job stopped.
<br> <br> <br>Top of case.inM:
<br> <br>PORT 2.00 0.35 # PORT/NEWT; tolf, Initial Trust Radius
<br>1.0 1.0 1.0 1.0 #Atom 1 Generated by pairhess
<br>1.0 1.0 1.0 1.0 #Atom 2 Generated by pairhess
<br>1.0 1.0 1.0 1.0 #Atom 3 Generated by pairhess
<br>1.0 1.0 1.0 1.0 #Atom 4 Generated by pairhess
<br> <br> <br>Forces:
<br> <br>:FGL001: 1.ATOM -24.500500000 0.000000000 -49.905000000 total forces
<br>:FGL002: 2.ATOM -4.855000000 0.000000000 -2.205500000 total forces
<br>:FGL003: 3.ATOM -15.616000000 0.000000000 -4.224000000 total forces
<br>:FGL004: 4.ATOM 6.779500000 0.000000000 -6.616500000 total forces
<br>:FGL005: 5.ATOM 8.279000000 0.000000000 -2.916500000 total forces
<br>:FGL006: 6.ATOM 33.619000000 0.000000000 -40.479000000 total forces
<br>:FGL007: 7.ATOM 10.189500000 0.000000000 -1.776500000 total forces
<br>:FGL008: 8.ATOM -0.703000000 0.000000000 -2.872000000 total forces
<br>:FGL009: 9.ATOM 2.128500000 0.000000000 57.396500000 total forces
<br>:FGL010: 10.ATOM 23.293500000 0.000000000 -34.333000000 total forces
<br>:FGL011: 11.ATOM -3.002500000 0.000000000 -1.038000000 total forces
<br>:FGL012: 12.ATOM -22.008500000 0.000000000 13.880500000 total forces
<br>:FGL013: 13.ATOM -29.674000000 0.000000000 45.145000000 total forces
<br>:FGL014: 14.ATOM 16.142000000 0.000000000 23.337000000 total forces
<br> <br> <br>I would appreciate if anyone can tell me if I am doing anything wrong in setting up the calculations.
<br> <br> <br>Regards<br>Reza <br><br>