[CPMD-list] Can CPMD do the VARIABLE CELL MOLECULAR DYNAMICS for Metals?

[osirixu-cpmd at yahoo.com.cn]

Dear cpmders,

    I have tried with the head keywords below:
    
&CPMD
MOLECULAR DYNAMICS CP
FREE ENERGY FUNCTIONAL
PARRINELLO-RAHMAN NPT
[...]

     But cpmd-v3.11.1 always reports Two WARNINGS in the standard output about the requesting of diagonalization and switching to BO-MD. Furthermore, it always crashes at the last md-step when saving the RESTART file during such a calculation. How to fix this problem?

     Thank you very much!
     
     Sincerely yours,
      Rex


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