Questions tagged [cell-optimization]
For questions regarding optimizations of unit cell dimensions.
5
questions with no upvoted or accepted answers
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answers
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Water simulation in ASE/LAMMPS
I want to simulate some water in MD with ASE and a LammpsLib calculator.
I set up a minimal Lammps calculator and I try to calculate the energy per atom of an isolated molecule, and a 3x3x3 supercell. ...
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Why the total energy calculated with GGA and metaGGA=SCAN are so different?
Why the total energy calculated with GGA and metaGGA=SCAN are so different?
My INNCAR file is
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Relaxation of a system with a different Forcefield
I have an amorphous silica surface system with 576 atoms which was generated using BKS forcefield. I would like to relax the system with Reaxff. To do that I use the fixes in lammps as,
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Generating unit cell from an optimized molecule in Avogadro?
I am trying to generate the unit cell for a material from the optimized coordinates of a molecule. I am able to generate an orthorhombic unit cell from the coordinates using utilities in Avogadro. ...
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Disappearing liaison when relaxing with Quantum ESPRESSO?
When I optimize the structure, the bonds between carbon atoms disappear, as shown in the figure. What could be the problem?
my input file
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