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Author Topic: geometric optimization  (Read 2731 times)

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Offline piyush_cuj

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geometric optimization
« on: December 29, 2012, 06:22 »
hey,
i was running the geometric optimization of a ZigZag nanowire with one end passivated with hydrogen...it is taking too much time (almost 18 hours and still running.....)....a i doing something wrong or will it take this much time?
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Offline kstokbro

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Re: geometric optimization
« Reply #1 on: December 29, 2012, 23:50 »
it sounds very long,
without seeing your script it is difficult to help, maybe you have too many k-points ?
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