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
the road map of the force.f90
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wys0924
the road map of the force.f90
Last edited by wys0924 on Wed Aug 22, 2007 8:54 pm, edited 1 time in total.
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the road map of the force.f90
VTIME is one of the timing routines (in the vasp-library)
FORLOC: please read the comments in the subroutine for further explanation of the steps to calculate the HF forces
FORLOC: please read the comments in the subroutine for further explanation of the steps to calculate the HF forces
Last edited by admin on Wed Aug 29, 2007 12:26 pm, edited 1 time in total.