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Author Topic: Geometry optimization  (Read 4096 times)

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Offline nidhi pandey

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Geometry optimization
« on: February 26, 2020, 12:05 »
I am trying to build a device for molecular spintronics using nickel and benzene dithiolate. The geometry optimization is almost taking 48 hours on 8 cores and still not converging. Can anybody help? thanks in advance.
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Offline hsuya

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Re: Geometry optimization
« Reply #1 on: February 27, 2020, 06:30 »
Can you share the script?
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Offline nidhi pandey

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Re: Geometry optimization
« Reply #2 on: February 27, 2020, 07:38 »
This is the script.
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Offline hsuya

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Re: Geometry optimization
« Reply #3 on: February 27, 2020, 07:56 »
Firstly, start with less number of k-points and density mesh cut-off values and then move ahead from there.
Also I think you should relax the structure before making the device.
And try using MPI parallel processes if you haven't already.
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