[CPMD-list] no changes in trajectory

[Younes Ansari]

Dear CPMD-list :

    I trying to study the interactions of Cs slab which is contain 22 (BCC) atoms of Cs.

     Cs atoms at 301.15 K make a liquid phase and must behave like a liquid, but when I   do a CP calculation and visualize it with VMD atoms just shake in there symmetry position and dose not move.

   So I tried to use the term TEMPERATURE ELECTRON at the same degree with TEMPERATURE but after 9:00 hours I just got same results. I want to know how I can move atoms in a box of 22 Cs in bcc net.      

 

&CPMD

  MOLECULAR DYNAMICS CP

  NOGEOCHECK

  TRAJECTORY XYZ

  TEMPERATURE

   301.5

  TEMPERATURE ELECTRON

   301.5

  ALEXANDER MIXING

   0.9

  MAXSTEP

   1000

&END

&SYSTEM

  SYMMTRY

   1

  CELL

   10.000     1.0    1.0    0.0    0.0    0.0

  CUTOFF

   70

  ANGSTROM

&END

.

.

.

.

 


		
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