杨宇红 yangy... at
Sat May 17 16:11:37 UTC 2014

Dear all cp2k users,
I run a AIMD calculation on 32-molecule water under 300k in NVT ensemble. I 
use the lattice parameter and atomic coordinate just like the examples 
files which come with the cp2k package. The theoretical level 
is blyp, TZV2P-GTH and dftd3. 
I put STRESS_TENSOR in the .inp file to  get the PRESSURE. When the system 
reach equilibrium(after 20ps), the PRESSURE is -0.438169011996E+04 bar. It 
is also weird that: when I run the npt ensemble, the CELL LNTHS is so small 
that the density of water under atmospheric pressure  is 1.3g/cm3. How can 
I resolve this problem? The inp is in the attachment.
Any body can help me? 
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