[CPMD-list] cpmd2cube bug

[HW Sheng]

Dear all.

I report a bug when invoking cpmd2cube -inbox -dens DENSITY

The function of -inbox is mean to put atoms into box according periodic
boundary condition. And the box size was read from the density file dumped
by CPMD. Note here, only the initial cell dimension (CELLDM) rather than the
cell metric tensor HT is dumped into DENSITY.

After runing NPT md simulations, the cell size is alterted, and this result
is not recorded in DENSITY files. Consequently, the use of -inbox is
erraneous.

Corret me if I am mistaken, please.

Thank you.

Howard