Hi all,
I am trying to run md using pw.x but confused by something.
(1) If I use vc-md, there are some files like "ave" "avec" "e" "eal" "p" "tv",
I know file "tv", but have no ideal about others, maybe one of them is velocity
file.
(2) If I use md, there are not files mentioned above.
(3) .out file has positions of atoms and temperature of each step, where are
velocities of atoms?
(4) The value of pressure varies so much from each step if md calculation is
performed, even step has reached 10000, so how could I determine the pressure
of system. Or in other word, if I want to perform md calculation at some
temperature and pressure, how could I set pressure?
Thanks a lot~
I'm really looking forward your reply.
Wenzhong
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***********************************************************
Wenzhong Wang
Graduate Student
School of Earth and Space Sciences
University of Science and Technology of China
Hefei, Anhui Province, PR China, 230026
Email:[email protected]
[email protected]
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