[CPMD-list] metsdynamics error

[Yuan Pengfei]

DEAR cpmd_users£¡

	 When I use the MTD method , I get the follwing errors:

     PROGRAM STOPS IN SUBROUTINE DETERM| ILLEGAL RESULTS

     the same MTD settings for another system was working well, can someone tell me the reasons?

     the input file was listed here:
&CPMD
MOLECULAR DYNAMICS CP
RESTART WAVEFUNCTION COORDINATES
EMASS
800
CMASS
250000
SPLINE RANGE
3.0
TIMESTEP
4.0
MAXSTEP
100000
NOSE IONS
300.0  300
PARRINELLO-RAHMAN
DIPOLE DYNAMICS
TRAJECTORY XYZ
STRESS TENSOR
10
&END

&DFT
NEWCODE
FUNCTIONAL BLYP
&END

&SYSTEM
ANGSTROM
CELL VECTORS
5.662 0.0 0.0
0.0 11.324 0.0
0.0 0.0 9.432
CUTOFF
70.0
PRESSURE
164.2
&END

&ATOMS

.........

META DYNAMICS COLLECTIVE VARIABLE
DEFINE VARIABLES
3
CELLSIDE   1  SCF 1. KCV 1.0  MCV 100.0
CELLSIDE   2  SCF 1. KCV 1.0  MCV 100.0
CELLSIDE   3  SCF 1. KCV 1.0  MCV 100.0
END  DEFINE

METASTEPNUM
400
HILLS SHIFT RCUT 2.0 1.0 =  0.08 0.00
LAGRANGE  TEMPERATURE
300.00
LAGRANGE TEMPCONTROL
300.00 100.00
MAXSTEPNUM  INTERMETA
200
MINSTEPNUM  INTERMETA
70
METASTORE
 50  1 1000
END METADYNAMICS

&END

Thank You
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡
 				

¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡Yuan Pengfei
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡pfyuan at ustc.edu
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡2006-06-12