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Question on "Randomlysubstitute"

Started by Junran Lu, April 26, 2018, 08:42:51 AM

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Junran Lu

Hi, Professor David:

In zeolites, the Si atoms were replaced with Al atoms could generate the acidic sites, while the extra-framework-atoms are need to balance charges. However, when I substitute the Si atoms with Al atoms, the resulting structure, namely, Framework_0_final_*_*_*_P1.cif in the directory of Movies/System_0, does not obey the Lowenstein's rule (there exist the Al-O-Al linkage). While The corresponding .data file in the directory of Output/System_0 clearly mark out the "Lowentstein's rule obeyed by framework".
But, I do the calculation again, the resulting structure obey the Lowenstein's rule.

The followings are the simulation.input on the substitution:

SimulationType                            MonteCarlo
NumberOfCycles                          0
Numberofintializtioncycles             0
PrintEvery                                   10
Forcefield                                    GenericZeolites

RandomlySubstitute                    6 Si Al
Framework                                 0
FrameworkName                         EAB
Unitcell                                       3 3 2
ExternalTemperature                   298.0

#The EAB framework was removed the symmetry to P1 and remove all the Si atom were labelled as Si without the index number.