Look at the file CELL

or in the output CELL PARAMETERS:

you'll find the matrix can you convert to the standard box dimension

A= dsqrt(OC(1,1)**2+OC(1,2)**2+OC(1,3)**2)

B=dsqrt(OC(2,1)**2+OC(2,2)**2+OC(2,3)**2)

C=dsqrt(OC(3,1)**2+OC(3,2)**2+OC(3,3)**2)

alpha= OC(3,1)*OC(2,1)+OC(3,2)*OC(2,2)+OC(3,3)*OC(2,3)

alpha = dacos(alpha/(b*c))

beta = OC(3,1)*OC(1,1)+OC(3,2)*OC(1,2)+OC(3,3)*OC(1,3)

beta = dacos(beta/(a*c))

gamma = OC(2,1)*OC(1,1)+OC(2,2)*OC(1,2)+OC(2,3)*OC(1,3)

gamma= dacos(gamma/(a*b))

For using the Car-Parrinello Molecular Dynamics and NPT

A variable cell MD with the Parrinello-Rahman Lagrangian is performed in the references as follows (With the additional keyword a constant NPT MD using the method of Martyna, Tobias, and Klein)

(1) G. J. Martyna, D. J. Tobias, and M. L. Klein, J. Chem. Phys. 101, 4177 (1994) 

(2) E.J. Reed, L.E. Fried and J.D. Joannopoulos, Phys. Rev. Lett. 90, 235503 (2003)

Hi Aman

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