I have done wavefunction optimization and NVT simulation, but during NPT I am getting error and infact it's not printing box dimensions as well.
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)
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