[CPMD-list] How to get the CONSTRAINT file?

[Martin Konopka]

Dear CPMD community,

can anybody tell me how to force CPMD to produce the CONSTRAINT file
and to do constraint MD using the Blue Moon ensemble prescription?
I am doing a Car-Parinello constraint simulation but I can not get
the CONSTRAINT file. According to the manual, it should be produced in 
constraint MD runs automatically. 
I am using Vanderbilt pseudpotentials and the OLDCODE keyword.
The program otherwise works, constraints are not ignored, the only 
problem is with the CONSTRAINT file.
Below I put most of my input file.
Thanks.

Martin Konopka.


&CPMD
  RESTART WAVEFUNCTIONS COORDINATES VELOCITIES NOSEP LATEST
  RESTFILE
    2
  STORE
    200
  MOLECULAR DYNAMICS CP
  MAXSTEP
    5000
  NOSE IONS MASSIVE
    300.0D0 4000.0D0
  NOSE PARAMETERS
    3 3 0 6.0 15 4
  EMASS
    200.0D0
  TIMESTEP
    5.0D0
  ISOLATED MOLECULE
 SPLINE POINTS QFUNCTIONS
    2001
  CENTER MOLECULE OFF
  MEMORY BIG
  LSD
&END
&DFT
  OLDCODE
  GRADIENT CORRECTION PBEX PBEC
  GC-CUTOFF
    5.0D-5
&END
&SYSTEM
  SYMMETRY
    8
  CELL ABSOLUTE
    23.0D0  30.0D0  36.0D0  0.0D0  0.0D0  0.0D0
  TESR
    4
  CUTOFF
    25.0D0
  CHARGE
    0
&END
&ATOMS
*H.uspp BINARY NEWF TPSEU
  LMAX=S
  5
...                 (I have 4 species and 13 atoms in total.)
...
CONSTRAINTS
  FIX ATOMS
    1
    12
  FIX COORDINATES
    1
    6 1 1 0
END CONSTRAINTS
&END

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Dr. Martin Konopka             http://www.ccms.elf.stuba.sk/konopka.html
Department of Physics                            tel: +421 (0)2 60291714
Slovak University of Technology (FEI STU)        fax: +421 (0)2 65411483
Ilkovicova 3, 812 19 Bratislava, Slovakia
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