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Author Topic: Ge GGA+U  (Read 2204 times)

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Offline Dhirendra

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Ge GGA+U
« on: February 2, 2016, 13:57 »
Hi,
I am trying to obtain the results published here doi:10.1016/j.commatsci.2015.10.023 for GGA+U calculations on Ge.
I do not obtain the convergence for the negative values of Up.  I have attached the .py file. Am I missing something?
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Offline Dhirendra

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Re: Ge GGA+U
« Reply #1 on: February 2, 2016, 13:59 »
The file has 3.7(debugging), with -3.7 convergence issues arise.
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Offline Jess Wellendorff

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Re: Ge GGA+U
« Reply #2 on: February 3, 2016, 08:39 »
Tried your script, the calculation runs through just fine. What is the problem?
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Offline Dhirendra

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Re: Ge GGA+U
« Reply #3 on: February 3, 2016, 08:44 »
I was debugging with what Up values converge, and in that the file I had shared has a Up=3.7. If you change it to -3.7 as suggested in the referred paper,  convergence issues arise. Actually any negative value (less than -1 or -0.5) would do the same.
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Offline Anders Blom

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Re: Ge GGA+U
« Reply #4 on: February 3, 2016, 12:10 »
Check your file and compare to the attached one which runs fine and gives very good band structure.
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