getcell, getxcart examples  [SOLVED]

Total energy, geometry optimization, DFT+U, spin....

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elchatz
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Joined: Wed May 03, 2017 12:17 pm

getcell, getxcart examples

Post by elchatz » Sat May 13, 2017 1:02 pm

Hello all,

Is there an example on the use of getcell and getxcart/getxred?

Thank you
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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: getcell, getxcart examples  [SOLVED]

Post by jzwanzig » Fri May 19, 2017 4:30 pm

yes in the v1 folder of the tests, see tests 78 and 80
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
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