User contributions for Miranda.henrique
9 February 2024
- 16:1216:12, 9 February 2024 diff hist −16 Category:Phonons No edit summary current
- 15:3015:30, 9 February 2024 diff hist −7 Construction:Electric field response from density-functional-perturbation theory No edit summary current
- 14:5814:58, 9 February 2024 diff hist +185 Construction:Electric field response from density-functional-perturbation theory No edit summary
- 14:0114:01, 9 February 2024 diff hist +108 Construction:Electric field response from density-functional-perturbation theory No edit summary
- 13:3813:38, 9 February 2024 diff hist +32 Construction:Electric field response from density-functional-perturbation theory No edit summary
- 13:3113:31, 9 February 2024 diff hist +785 Construction:Electric field response from density-functional-perturbation theory No edit summary
- 13:1413:14, 9 February 2024 diff hist +405 Construction:Electric field response from density-functional-perturbation theory No edit summary
- 13:0613:06, 9 February 2024 diff hist +300 Construction:Electric field response from density-functional-perturbation theory No edit summary
- 11:3011:30, 9 February 2024 diff hist +403 Construction:Electric field response from density-functional-perturbation theory No edit summary
- 11:2811:28, 9 February 2024 diff hist +425 Construction:Electric field response from density-functional-perturbation theory No edit summary
- 11:2011:20, 9 February 2024 diff hist +757 Construction:Electric field response from density-functional-perturbation theory No edit summary
- 11:1111:11, 9 February 2024 diff hist +595 N Construction:Electric field response from density-functional-perturbation theory Created page with "'''Density-functional-perturbation theory''' provides a way to compute the second-order linear response to ionic displacement, strain, and electric fields. The equations are derived as follows. In density-functional theory, we solve the Kohn-Sham (KS) equations :<math> H(\mathbf{k}) | \psi_{n\mathbf{k}} \rangle= e_{n\mathbf{k}}S(\mathbf{k}) | \psi_{n\mathbf{k}} \rangle, </math> where <math>H(\mathbf{k})</math> is the DFT Hamiltonian, <math>S(\mathbf{k})</math> is the..."
- 10:1410:14, 9 February 2024 diff hist +194 Category:Linear response No edit summary current
8 February 2024
- 16:1216:12, 8 February 2024 diff hist +9 Category:Linear response No edit summary
- 15:0815:08, 8 February 2024 diff hist +12 Static linear response: theory No edit summary current
- 14:4614:46, 8 February 2024 diff hist +1,482 Category:Linear response No edit summary
- 14:0214:02, 8 February 2024 diff hist +28 IBRION →{{TAG|IBRION}}=5 and 6: second derivatives, Hessian matrix, and phonon frequencies (finite differences). current
- 13:5513:55, 8 February 2024 diff hist −20 IBRION →{{TAG|IBRION}}=5 and 6: second derivatives, Hessian matrix and phonon frequencies (finite differences).
- 11:2311:23, 8 February 2024 diff hist −41 LRPA No edit summary current
- 11:2311:23, 8 February 2024 diff hist −41 LEPSILON No edit summary current
- 11:2211:22, 8 February 2024 diff hist −41 CSHIFT No edit summary current
- 11:2111:21, 8 February 2024 diff hist +388 Category:Linear response Added NMR stuff
- 07:4507:45, 8 February 2024 diff hist +399 Category:Linear response No edit summary
- 07:1907:19, 8 February 2024 diff hist −3 SCH calculations →3) Set important INCAR flags controlling the XAS calculations and run calculation
- 07:1407:14, 8 February 2024 diff hist +44 Category:NMR No edit summary
- 06:2506:25, 8 February 2024 diff hist +637 Category:Linear response Refer to phonons category. Strictly speaking berry phases is not linear response but it can be used to compute response
7 February 2024
- 11:4111:41, 7 February 2024 diff hist +45 Category:Dielectric properties Add this to linear response category
- 11:3811:38, 7 February 2024 diff hist +76 Category:Phonons No edit summary
6 February 2024
- 16:1216:12, 6 February 2024 diff hist +2,030 Category:Linear response Save work from revamping the linear response category page
- 14:5514:55, 6 February 2024 diff hist −38 Category:Berry phases No edit summary current
- 14:3814:38, 6 February 2024 diff hist +877 Category:Berry phases No edit summary
15 November 2023
- 06:2206:22, 15 November 2023 diff hist +116 Troubleshooting electronic convergence →Step-by-step instructions current
14 November 2023
13 November 2023
- 14:5414:54, 13 November 2023 diff hist +688 Known issues No edit summary
23 October 2023
- 10:4810:48, 23 October 2023 diff hist −6 PHON NWRITE No edit summary current
- 10:3610:36, 23 October 2023 diff hist −1 PHON G CUTOFF No edit summary current
- 10:3510:35, 23 October 2023 diff hist +54 PHON BORN CHARGES No edit summary current
- 10:3510:35, 23 October 2023 diff hist +3 PHON DIELECTRIC No edit summary current
- 10:3310:33, 23 October 2023 diff hist +51 PHON DIELECTRIC No edit summary
- 10:3310:33, 23 October 2023 diff hist +420 LPHON POLAR No edit summary current
20 October 2023
- 15:0715:07, 20 October 2023 diff hist +145 Category:Output files No edit summary current
- 15:0415:04, 20 October 2023 diff hist −3 Precompiler options →-DVASP_HDF5
- 15:0115:01, 20 October 2023 diff hist +23 Makefile.include →HDF5 support (strongly recommended)
- 15:0015:00, 20 October 2023 diff hist +23 m Vaspout.h5 No edit summary
- 14:5814:58, 20 October 2023 diff hist +23 m Category:Input files No edit summary current
- 14:5614:56, 20 October 2023 diff hist −106 Category:Input files No edit summary
- 14:5414:54, 20 October 2023 diff hist +25 Vaspwave.h5 No edit summary current
- 14:5414:54, 20 October 2023 diff hist +25 Vaspout.h5 No edit summary
- 14:5414:54, 20 October 2023 diff hist +25 Vaspin.h5 No edit summary current
- 14:5314:53, 20 October 2023 diff hist +2,826 N Category:HDF5 support Created page with "Since VASP 6.2.0 we started supporting the feature of reading and writing hdf5 files. The HDF5 file format {{cite|hdf5format:web}} is a hierarchical data file designed to stor..." current