[CPMD-list] cpmd2cube bug

[HW Sheng]

Dear all.

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

The function of -inbox is meant to put atoms back into box according to 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 running NPT md simulations, the cell size is altered, and this result is NOT recorded in DENSITY files. Consequently, the use of -inbox is erroneous.

Correct me if I am mistaken, please.

Thank you.

Howard

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