[CPMD-list] problem designing SiO2 slab

[Younes Ansari]

dear sir:
    I have designed a slab of quartz and I want to know if there isn`t any  problem with it.
    The SiO2 volume is 290 A' so it wont be any problems to have 
CELL
    10.000   1.0   1.0  0  0.0  
Because if I chage it to 11.00 or more the program wont be run . 
 
I have an other problem beacause my programs do not mach with the tutorial that Dr. Kohlmayer have made. for example..
 
WAVEFUNCTION
 
&CPMD
    OPTIMIZE WAVEFUNCTION
    INITIALIZE WAVEFUNCTION
    .
    .
  if i dont use the INITIALIZE WAVEFUNTION in CPMD 3-9-1 my program wont run even in GEOMETRY OPTIMIZATION and MOLECULAR DYNAMICS CP. So is there a problem with the input files.
NOTE: The tutorial of theochem wont be run unless I chage it to INITIALIZE WAVEFUNCTION.
  


		
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