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
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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
  • 1,117

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