[CP2K:4964] Outputting cell information and fractional coordinates

FX fxco... at gmail.com
Fri Jan 31 15:34:37 UTC 2014


> There is now an alternative dump format called DCD_ALIGNED_CELL which dumps the coordinates based on a cell alignment as described which should allow a reconstruction of the scaled coordinates only from the DCD dump data (to single precision accuracy).

Thanks!

FX


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