[Pw_forum] run md using pw.x

[wz30304 at mail.ustc.edu.cn]

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:wangwenzhong30304 at gmail.com  
         wz30304 at mail.ustc.edu.cn

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