[CPMD-list] path integral: normal & staging modes; electron thermostat

[Lan-Feng Yuan (lyuan@Princeton.EDU)]

  Dear CPMD community,

  First thanks a lot for your information helping me in path integral calculations. Here I have 2 more questions.

   There are 2 keywords "NORMAL MODES" and "STAGING", corresponding to using normal modes and staging transforms instead of primitive coordinates. But when I try to use either of them (with a "1.0" in the line below to determine masses), the calculation always crashes after the 1st step:

 MODE TRANSFORMED MASSES
  TYPE       REAL MASS        FICTITIOUS MASS FOR IP
   O         15.9949          15.9949              1
   O         31.9898          31.9898              2
   O         23.9924          23.9924              3
   O         21.3266          21.3266              4
   O         19.9936          19.9936              5
   O         19.1939          19.1939              6
...

    NFI  EKINC/P  TEMP   EKINP(PRI)  EKINP(VIR)      EKS/P      EQUANT    ECLASSIC        EHAM     TCPU
      1 0.00000    1.2    -0.00441     0.04152   -17.11631   -17.12072   -16.79543   -16.79543    28.32
p0_20423:  p4_error: interrupt SIGSEGV: 11

  What's the problem?

  The other question is whether I should use electronic thermostat for insulators. For a normal Car-Parrinello MD, there is no need. Is there some reason that it is needed for PIMD?

  Thank you very much! Best regards,

  Lan-Feng

----------------------------
Dr. Lan-Feng Yuan,
Postdoctoral Associate,
Department of Chemistry,
Princeton University,
Princeton, NJ 08544, USA
Office Phone: 1-609-258-1834
Fax: 1-609-258-6746
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