the road map of the force.f90
Posted: Wed Aug 22, 2007 8:54 pm
Hello, dear users,
I have carefully read the force.f90 to try to dig out the road map of how to calculate Hellmann-Feynman force. Unfortunately, I definitely failed. If you have gone through this part, please give me your hand. You just give an intriduction of how SUBROUTINE FORLOC and VITME were made.
Additionally, I did not find where SUBROUTINE VITME is located through a search of " grep VTIME *" in the directory of" vasp.4.6". nend your help too.
thanks for your kind reply.
Yushan
I have carefully read the force.f90 to try to dig out the road map of how to calculate Hellmann-Feynman force. Unfortunately, I definitely failed. If you have gone through this part, please give me your hand. You just give an intriduction of how SUBROUTINE FORLOC and VITME were made.
Additionally, I did not find where SUBROUTINE VITME is located through a search of " grep VTIME *" in the directory of" vasp.4.6". nend your help too.
thanks for your kind reply.
Yushan