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In fact, the (formula presented) calculations proved to be a strenuous test case for the PAW method and this project contributed significantly to the development of the, code
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In fact, the (formula presented) calculations proved to be a strenuous test case for the PAW method and this project contributed significantly to the development of the PWPAW code.
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This, -point sampling corresponds to that used in Ref., The decision to use a smaller number of, points for the (formula presented) simulations compared with those of (formula presented) was made in order to save computer time. It can be somewhat justified on the basis of narrower, less dispersive bands. From our experience with these materials, we expect that the qualitative conclusions are are insensitive to this choice
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This k-point sampling corresponds to that used in Ref. 23. The decision to use a smaller number of k points for the (formula presented) simulations compared with those of (formula presented) was made in order to save computer time. It can be somewhat justified on the basis of narrower, less dispersive bands. From our experience with these materials, we expect that the qualitative conclusions are are insensitive to this choice.
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In Ref., the partial density of states were incorrectly reduced by a factor of 2. We would like to thank Dr. Peter Blaha for this correction
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In Ref. 23 the partial density of states were incorrectly reduced by a factor of 2. We would like to thank Dr. Peter Blaha for this correction.
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