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Adjusting energy grid in DOS calculation
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Topic: Adjusting energy grid in DOS calculation (Read 3373 times)
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jchang
Heavy QuantumATK user
Posts: 47
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Adjusting energy grid in DOS calculation
«
on:
March 7, 2018, 05:09 »
Hi,
I want to increase the resolution for DOS calculation.
But, it seems that it is not supported.
Is there any way to manually put the dE, Emax and Emin for DOS?
Thanks.
jiwon
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Petr Khomyakov
QuantumATK Staff
Supreme QuantumATK Wizard
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Re: Adjusting energy grid in DOS calculation
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Reply #1 on:
March 7, 2018, 11:46 »
This can be done through python scripting, see a usage example on how to "Plot the Gaussian and tetrahedron spectrum within pylab" at
https://docs.quantumwise.com/manuals/Types/DensityOfStates/DensityOfStates.html
.
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jchang
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Re: Adjusting energy grid in DOS calculation
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Reply #2 on:
March 8, 2018, 03:50 »
Thanks!
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Adjusting energy grid in DOS calculation