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Add total energy module #31
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In GitLab by @RandomDefaultUser on Jan 19, 2021, 21:40 Total energy works (as tested on QE DOS and densities). The only thing missing is a test using the LDOS, for which I am currently lacking either a small example to be run locally or the installation of the updated total_energy module on hemera. By Fiedler, Lenz (FWU) - 146409 on 2021-01-19T21:40:44 (imported from GitLab) |
In GitLab by @RandomDefaultUser on Jan 21, 2021, 13:20 @schmer52: The error of 0.2 Ry above is the total error, meaning that this results in a deviation of about 10 meV/atom in the 256 Al cell. By Cangi, Dr. Attila (FWU) - 139621 on 2021-01-21T13:20:54 (imported from GitLab) |
In GitLab by @RandomDefaultUser on Jan 21, 2021, 13:21 But I agree, our numbers look good. By Cangi, Dr. Attila (FWU) - 139621 on 2021-01-21T13:21:27 (imported from GitLab) |
In GitLab by @RandomDefaultUser on Jan 20, 2021, 13:45 Update: Using the LDOS (which seems to be better than the DOS for this example, I don't understand why) I get -180.61445255890345 Ry, which is even better. By Fiedler, Lenz (FWU) - 146409 on 2021-01-20T13:45:39 (imported from GitLab) |
In GitLab by @RandomDefaultUser on Jan 20, 2021, 12:57 The total energy module works and Mani is installing it on hemera.
Using QE, I extracted the density and DOS from this calculation (I skipped the LDOS for this test, to avoid any potential errors.)
and drawing on the density I get
This yields a total energy of -181.7395606503153 Ry compared to QE -179.00615680 Ry. Given the limited scope of the calculation I feel this is a reasonably By Fiedler, Lenz (FWU) - 146409 on 2021-01-20T12:57:58 (imported from GitLab) |
In GitLab by @RandomDefaultUser on Jan 20, 2021, 16:10 Great progress! The deviation between the QE total energy and the LDOS total energy looks right. By Cangi, Dr. Attila (FWU) - 139621 on 2021-01-20T16:10:20 (imported from GitLab) |
In GitLab by @RandomDefaultUser on Jan 20, 2021, 22:49 Sorry for being late on this one. The numbers look good! @cangi21 was that 0.2 Ry or Ry/atom? I can only think in meV/atom :) The numbers above would result in a difference of 1033 meV/atom, which is not huge but still sizable. I have not yet an intuition for the errors that one would expect. Regarding the tested system: When calculating with the same cutoff, k-grid spacing (in 1/Ang) and same FESL SNAP grid spacing (or well grid density...), then the difference measured in energy/atom must be independent of the system size, so you could do local tests with primitive cells, if I'm not mistaken. By Schmerler, Dr. Steve (FWCC) - 131252 on 2021-01-20T22:49:07 (imported from GitLab) |
In GitLab by @RandomDefaultUser on Jan 21, 2021, 09:47 @cangi21 : Not only is the mesh different, the k-grid is also only 6x6x6 in this example compared to the 8x8x8 in the paper. We'll see how it performs with the Sandia data but I am optimistic as well. @schmer52 : That makes sense, I could rerun the QE calculations with a bigger k-grid, but considering that Mani said he would have the new module up on hemera tomorrow I think I will wait for that and then just test on the LDOS data there. By Fiedler, Lenz (FWU) - 146409 on 2021-01-21T09:47:24 (imported from GitLab) |
In GitLab by @DanielKotik on Mar 23, 2021, 18:00 mentioned in commit 66f9eb8 |
Runner ci-amd-rocm (mala-project#31) fails for test-workflow. Runner gitlab-runner-manager.hemera works. The latter runner is choosen wirth tag performance.
In GitLab by @RandomDefaultUser on Jan 18, 2021, 10:00
Now that we have examples from Sandia, we need to add this asap.
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