- 12 Dec, 2019 2 commits
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Alexander Neukirchen authored
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Alexander Neukirchen authored
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- 06 Dec, 2019 6 commits
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Gregor Michalicek authored
Note: The output unit for <T> is hbar/2. ...this has to be changed in the future. Note2: Switches have to be implemented to toggle the computation of these quantities.
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Alexander Neukirchen authored
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Alexander Neukirchen authored
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Alexander Neukirchen authored
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Alexander Neukirchen authored
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Alexander Neukirchen authored
Pre merge commit. Commented out the non-funtional source-free code. Numerical problems yet to be solved...
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- 05 Dec, 2019 4 commits
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Robin Hilgers authored
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Robin Hilgers authored
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Robin Hilgers authored
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Robin Hilgers authored
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- 03 Dec, 2019 1 commit
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Robin Hilgers authored
PBE and FFN now bring the BCC Iron testcase down to 1.06*10**-3 using straight mixing. => It seems that there are still some convergence Issues.
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- 02 Dec, 2019 3 commits
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Alexander Neukirchen authored
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Alexander Neukirchen authored
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Robin Hilgers authored
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- 29 Nov, 2019 6 commits
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Robin Hilgers authored
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Alexander Neukirchen authored
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Robin Hilgers authored
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Alexander Neukirchen authored
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Robin Hilgers authored
FFN converges now with GGA in 46 iterations. But the magnetic moment of BCC Iron is calculated to 2.01 which indicates that there are still error in the code.
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Robin Hilgers authored
Using GGA we achive Dist of 10**-3 in 150 iterations now. There still seem to be some error in the code which I'm trying to locate now.
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- 28 Nov, 2019 6 commits
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Robin Hilgers authored
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Robin Hilgers authored
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Robin Hilgers authored
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Robin Hilgers authored
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Robin Hilgers authored
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Robin Hilgers authored
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- 27 Nov, 2019 2 commits
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Gregor Michalicek authored
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Robin Hilgers authored
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- 26 Nov, 2019 5 commits
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Robin Hilgers authored
Added 'Rotation' of den_work. Next=> Thoughts about grads of magnetic moments and how to implement this on radial grid. Also: Angles?
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Robin Hilgers authored
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Robin Hilgers authored
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Robin Hilgers authored
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Robin Hilgers authored
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- 25 Nov, 2019 1 commit
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Robin Hilgers authored
Fully fully noco not working (temporarily) with LDA anymore after this commit. Preparations to fix GGA which has never been working with fully fully noco.
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- 22 Nov, 2019 1 commit
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Robin Hilgers authored
Introduced rot of den before vgen and backwards rot before mixing. HIGHLY experimental. Not stable converging at all.
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- 21 Nov, 2019 3 commits
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Robin Hilgers authored
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Robin Hilgers authored
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Robin Hilgers authored
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