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9 votes

How to do simulation when two atoms exist in the same coordinate position in the lattice?

You cannot have two atoms at the same coordinate position. The idea behind fraction occupancy is that, in a sufficient large cell, some positions will be occupied "alternated" by two ...
Camps's user avatar
  • 23.4k
4 votes

Lattice Thermal conductivity calculation error

Partial Answers To remove this error Error in routine cdiaghg (211): S matrix not positive definite Use PAW pseudopotential files instead of USPP. Make sure the exchange correlational functional are ...
epsilon02fft's user avatar
  • 1,522
3 votes

Potential for LAMMPS Simulation

You are free to choose any combination of pair_styles for the atoms. However, the question of it making sense is an entirely different problem, and you would need to benchmark your simulations by ...
Hemanth Haridas's user avatar
3 votes

The Dynamic Constant Matrix for the Green Function in the Thermal Conductance Calculation

For phonon transport the Green function formalism is largely equivalent as for electrons. The primary change is that: $$ \begin{aligned} \mathbf H &\to \mathbf D \\ \mathbf S &\to \mathbf I \\ ...
nickpapior's user avatar
  • 3,494
2 votes

Problem with 'Thermo and fix ave not computed at compatible times' in LAMMPS

You seem to be using your fix f_ave, which gets computed every 1000 steps, in your thermo_style output, which is written every ...
Andrey Poletayev's user avatar
2 votes

Index of the Fix Command in LAMMPS

First, as a correction, the "2" in f_2[11][3] stands for the name of the fix, which is called "2" in the definition ...
Kristof Bal's user avatar
  • 1,371

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