Hi Mic,
Did you copy your modified constr.f into the Src directory before recompiling Siesta ?. Best, Roberto On Sat, 12 May 2012, Michael Shin wrote:
Rurali, I llokedinto your discussion and it helped us. Then I tried Silican as an example. I have two atoms and I wanted not to relax both the atoms and modified the constr.f file andthen recomplie it, but it didnt wirk. Then I thought lets add constrain on two atoms and I added the following line in the constr.f file. ?????? fa(3,1)=0.0d0 ?????? fa(3,2)=0.0d0 ? Which means that folrce along z axis on atom 1 and two will be zero. When I recompiled the code and run it, thn it relaxed both the atoms in the unit cell. I started from the following lines ? %block AtomicCoordinatesAndAtomicSpecies ??? 0.??? 0.??? 0.3??? 1? Si??????? 1 ??? 0.25? 0.25? 0.26?? 1? Si??????? 2 %endblock AtomicCoordinatesAndAtomicSpecies ? And got the Following relaxed cocordines. ? ??? outcoor: Relaxed atomic coordinates (fractional): ??? 0.00054664??? 0.00054723??? 0.15300834?? 1?????? 1? Si ??? 0.25058586??? 0.25058642??? 0.40284097?? 1?????? 2? Si ? In principles,if I am right, it should not relax these two atoms, but it does. Can you help me how to handle it. Actually my system has about 100 atoms and I dont need to relax all the atoms, just a few atoms near the surface. So I am learning this method and tries Silicon. ? Mic
