For CPMD & NPT

To be used together with MOLECULAR DYNAMICS.

A variable cell MD with the Parrinello-Rahman Lagrangian is performed in references [1, 2] as follows. With the additional keyword a constant NPT MD using the method of Martyna, Tobias, and Klein reference [3] as follows

If this keyword is used together with other run options like OPTIMIZE WAVEFUNCTIONS, calculations with different reference cells can be performed.

With the additional keyword SHOCK. A MD simulation using the multi-scale shock method  is performed in the reference [4].

[1] M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182 (1981).

[2] M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980)

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

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

Would you please inform me more details about  your system which you intend doing   NPT simulation in CPMD ?

thank you for replying me. let me clear this, i working on quantum espresso and doing test calculation of Hydrogen in CPMD...number of steps are there to do cpmd. i did upto microcanonical (NVE) and canonical (NVT) calculations as per tutorial manual. i couldnt find any difference from this output means atoms position from initial (input)to final(output).

Dear Raj

Is it possible to send me the input file

dear prof majid

here i attached input files.please go through. thank you for replying.

dear prof

Dear Raj

Sorry for delay , nowadays I was so busy

Your input file is correct

I suggest you for studying the attached paper

its ok prof. thank you for replying and your valuable suggestion. thank you.

dear Pr Monajjemi

i would like to do the DFT method and the base 6-31G(d,p)++ ; How to introduce this base :

*C_MT_BLYP.psp KLEINMAN-BYLANDER

LMAX=P

*O_MT_BLYP.psp KLEINMAN-BYLANDER

LMAX=D

*H_MT_BLYP.psp KLEINMAN-BYLANDER

LMAX=S