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Author Topic: Convergence issues  (Read 1849 times)

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Offline Dhirendra

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Convergence issues
« on: November 27, 2015, 18:42 »
Hi,

after electrode scf and equivalent bulk, I am getting nan values in a device configuration simulations. No tuning of damping, electron temperature is fixing. The calculations with basis as double zeta polarized converge but HGH tier 4 simulations don't. The system is metal-germanium.
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Offline Jess Wellendorff

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Re: Convergence issues
« Reply #1 on: November 29, 2015, 17:12 »
We need you to upload the python script, otherwise we will not be able to help.
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