[CPMD-list] Temperature simulations

[Veronique Van Speybroeck]

Dear All,

I have some problems simulating the KCL lattice at elevated temperature. 
 First I did an optimizations on the lattice.  Next I tried to heat up 
the crystal with the inputfile as given below.  Normally I would expect 
only small oscillations of the atoms around their equilibrium positions, 
due to the low temperature.  Strangely the atoms undergo very large 
variations and I get a totally distorted system.  The temperature in the 
ENERGIES file raises also drastically.  Can somebody tell me what I do 
wrong?  The energies file is given in attachment.  
When I do a MD simulations microcanonically, everything goes fine and 
the system stays in the minimuum.

Thanks in advance

veronique


&CPMD
 RESTART LATEST WAVEFUNCTIONS
 MOLECULAR DYNAMICS CP
 TIMESTEP
  5
 MAXSTEP
  2000
 PRINT
  10
 TEMPERATURE
  5
 QUENCH BO
 STRUCTURE BONDS ANGLES
 MOVIE SAMPLE
  1
&END

&SYSTEM
 ANGSTROM
 SYMMETRY
 1
 CELL
 6.3 1.0 1.0 0.0 0.0 0.0
 CUTOFF
 25.
&END

&ATOMS
*Cl_VDB_U BINARY NEWF
 LMAX=P
 4
 0.000000    0.000000    0.000000
 3.150000    0.000000    3.150000
 0.000000    3.150000    3.150000
 3.150000    3.150000    0.000000
*019-K-ca-sp-vgrp.uspp BINARY NEWF
 LMAX=P
 4
 3.150000    3.150000    3.150000
 0.000000    0.000000    3.150000
 0.000000    3.150000    0.000000
 3.150000    0.000000    0.000000
&END

&DFT
 LDA CORRELATION PZ
 FUNCTIONAL BP
 GC-CUTOFF
 5.D-5
&END

-- 
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Dr. ir. Van Speybroeck Veronique
Laboratorium voor Theoretische Fysica
Universiteit Gent
Proeftuinstraat 86
9000 Gent
Tel +32-9-264.65.58  GSM : +32/474/259767
Fax +32-9-264.65.60
email : veronique.vanspeybroeck at rug.ac.be
http://inwfaxp2.rug.ac.be/~web/onderzoek/proj_3.html
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