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[lammps-users] On the use of COMB potential for omrfnoy silicon dioxide
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[lammps-users] On the use of COMB potential for omrfnoy silicon dioxide


From: Виктор Окулич <victorokulich@...1092...>
Date: Mon, 04 Dec 2017 16:01:40 +0300

       Dear creators of the program LAMMPS!
     I tried to apply the COMB potential to the calculation of amorphous silica. But the program gives an error when implementing the procedure for balancing charges.
    The program manual indicates the possibility of such a calculation. For the case of HfO2, the calculation is carried out!
   Can you answer, please, whether it is possible to realize in the program the calculation for amorphous silica. If it is possible, then what is the peculiarity of such a calculation and what is the possible cause of such a mistake?

With best wishes and regards!
Victor Okulich


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Виктор Окулич