[CPMD-list] problem with path integrals restart

[Marek Naryniecki]

Dear All

I have some problems with calculations using PI. When I start MD or when I
restart MD i get:

***************************************************************
 *                    CHARACTERISTIC RADII                     *
 ***************************************************************
   SPECIES  R OF GYRATION  FREE PARTICLE  (IN ANGSTROM)
   1   P    0.06799       Infinity
   2   O    0.05446       Infinity
   3   K    0.08015       Infinity
   4   H    0.12800       Infinity
            R OF SUSCEPTIBILITY
   1   P        NaN       Infinity
   2   O        NaN       Infinity
   3   K        NaN       Infinity
   4   H        NaN       Infinity
            R OF CORRELATION
   1   P    0.13599       Infinity
   2   O    0.10892       Infinity
   3   K    0.16030       Infinity
   4   H    0.25600       Infinity

I noticed that when I used  DEBROGLIE CENTROID  500.d0 during replics
generation a then start MD in 120K i get this problem. when i start MD
320K it starts ok, but after 5 steps i stop, restart md and the problem
apear.

what is the reason of that? After that calculations go on and average
values for bonds seems to be good.
I looked into cpmd code but without  succes.

in my input i put
&CPMD
PATH INTEGRALS
MOLECULAR DYNAMICS CP
 RESTART COORDINATES WAVEFUNCTION LATEST VELOCITEIES
 DIPOLE DYNAMICS
 TIMESTEP
 3.0
 MAXSTEP
 100000
 STRUCTURE BONDS ANGLES
&END
&DFT
 FUNCTIONAL PBE
&END
&SYSTEM
   TESR
     3
   ANGSTROM
   SYMMETRY
    TETRAGONAL
   CELL ABSOLUTE DEGREE
    7.4521 7.4521 6.9740 90.0 90.0 90.0
   CUTOFF
    100.0
 &END
..
&PIMD
   TROTTER DIMENSION
     2
  NORMAL MODES
  1.d0
 FACMASS
  1.d0
 PRINT LEVEL
  1
&END

Please help me.

Best Regards,


Marek Naryniecki
Wydzial Chemii
Uniwersytet Wroclawski