[Wien] Mini NEWT and/or PORT - what precision can one expect?

[L. D. Marks]

Also, run

grep -e :DIRB -e :ENE -e :DIS -e BRO -e PLANE *.scf $1 | tail -20

This will give an idea how well things are converging. You almost
certainly need to have the energy stable to 0.00001 or better for the
precision you are interested in.

N.B. You can put this into $HOME/bin/Check and use it in the future, I do.

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Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:L-marks at northwestern.edu
http://www.numis.northwestern.edu
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