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
- 12:0012:00, 20 October 2023 diff hist +296 Category:Input files No edit summary
- 11:4811:48, 20 October 2023 diff hist +22 Vaspout.h5 →Related tags and sections
- 08:5308:53, 20 October 2023 diff hist +113 Vaspout.h5 No edit summary
- 08:4908:49, 20 October 2023 diff hist −239 Construction:Intrinsic Atomic Orbitals No edit summary current
- 08:4508:45, 20 October 2023 diff hist +3 Construction:Intrinsic Atomic Orbitals No edit summary
- 08:4508:45, 20 October 2023 diff hist +24 Construction:Intrinsic Atomic Orbitals No edit summary
- 08:3908:39, 20 October 2023 diff hist +36 Vaspout.h5 →Related tags and sections
- 08:3808:38, 20 October 2023 diff hist +86 Vaspout.h5 No edit summary
- 08:3308:33, 20 October 2023 diff hist +103 Vaspwave.h5 No edit summary
- 08:3008:30, 20 October 2023 diff hist +172 Vaspin.h5 No edit summary
- 08:2708:27, 20 October 2023 diff hist −5 Troubleshooting electronic convergence No edit summary
- 08:0008:00, 20 October 2023 diff hist +70 Construction:Unitary Matrix Constrained Optimization No edit summary current
- 07:5107:51, 20 October 2023 diff hist +1 Vaspin.h5 No edit summary
- 07:4807:48, 20 October 2023 diff hist +123 Precompiler options →-DVASP_HDF5
- 07:4107:41, 20 October 2023 diff hist +3 Precompiler options →-DVASP2WANNIER90 and -DVASP2WANNIER90v2
- 07:4007:40, 20 October 2023 diff hist +36 Makefile.include →HDF5 support (strongly recommended)
19 October 2023
- 12:5212:52, 19 October 2023 diff hist −6 Category:Input files No edit summary
- 11:4611:46, 19 October 2023 diff hist +25 Makefile.include →HDF5 support (strongly recommended)
- 11:4011:40, 19 October 2023 diff hist +32 Makefile.include →HDF5 support (strongly recommended)
- 10:2710:27, 19 October 2023 diff hist +45 Makefile.include →HDF5 support (strongly recommended)
- 10:1710:17, 19 October 2023 diff hist +1 Vaspwave.h5 No edit summary
- 10:1610:16, 19 October 2023 diff hist −1 Construction:Potcar.h5 No edit summary current
- 10:0410:04, 19 October 2023 diff hist −1 Construction:Unitary Matrix Constrained Optimization →Pipek-Mezey orbitals
- 10:0210:02, 19 October 2023 diff hist 0 Template:Cite No edit summary
- 10:0110:01, 19 October 2023 diff hist −113 Construction:Unitary Matrix Constrained Optimization →Pipek-Mezey orbitals
- 10:0110:01, 19 October 2023 diff hist +1 Construction:Unitary Matrix Constrained Optimization No edit summary
- 09:5909:59, 19 October 2023 diff hist −109 Construction:Unitary Matrix Constrained Optimization →Intrinsic bonding orbitals
- 09:5809:58, 19 October 2023 diff hist +551 Template:Cite No edit summary
- 09:2709:27, 19 October 2023 diff hist −141 Construction:Unitary Matrix Constrained Optimization →Introduction
- 09:2609:26, 19 October 2023 diff hist +344 Template:Cite No edit summary
- 09:1509:15, 19 October 2023 diff hist +45 Construction:Potcar.h5 No edit summary
- 07:4007:40, 19 October 2023 diff hist +846 N Construction:Potcar.h5 Created page with "{{DISPLAYTITLE:potcar.h5}} Also as of VASP 6.2.0, it is possible to have all the POTCARs distributed with VASP loaded from a single HDF5 file called {{FILE|potcar.h5}}. To spe..."
17 October 2023
- 12:4812:48, 17 October 2023 diff hist +31 Vaspin.h5 No edit summary
- 12:3912:39, 17 October 2023 diff hist +2 Vaspin.h5 No edit summary
- 12:3912:39, 17 October 2023 diff hist +531 N Vaspin.h5 Created page with "{{DISPLAYTITLE:vaspin.h5}} This file can be used to replace the typical {{FILE|INCAR}}, {{FILE|POSCAR}}, {{FILE|POTCAR}}, and {{FILE|KPOINTS}} files using a single HDF5 file...."
- 12:3612:36, 17 October 2023 diff hist −1 Vaspout.h5 No edit summary
- 12:3212:32, 17 October 2023 diff hist +45 Vaspwave.h5 No edit summary
- 12:3112:31, 17 October 2023 diff hist +1,108 N Vaspout.h5 Created page with "{{DISPLAYTITLE:vaspout.h5}} The {{FILE|vaspout.h5}} file is a hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file..."
- 10:1210:12, 17 October 2023 diff hist 0 Template:Cite No edit summary
- 10:0610:06, 17 October 2023 diff hist −1 Template:Cite No edit summary
- 10:0610:06, 17 October 2023 diff hist +198 Template:Cite No edit summary
- 10:0410:04, 17 October 2023 diff hist −1 Template:Cite No edit summary
- 10:0310:03, 17 October 2023 diff hist +151 Template:Cite No edit summary
- 09:0009:00, 17 October 2023 diff hist +29 Vaspwave.h5 No edit summary
- 08:5808:58, 17 October 2023 diff hist +390 N Vaspwave.h5 Created page with "The {{FILE|vapwave.h5}} file is the hdf5 counterpart of the {{FILE|WAVECAR}} and {{FILE|CHGCAR}} files. This file contains the orbitals in case {{TAG|LWAVEH5}}=.TRUE. is set i..."
29 September 2023
4 July 2023
- 20:0320:03, 4 July 2023 diff hist +14 PHON DIELECTRIC No edit summary
- 20:0320:03, 4 July 2023 diff hist +14 PHON BORN CHARGES No edit summary
22 June 2023
- 21:1521:15, 22 June 2023 diff hist +264 Computing the phonon dispersion and DOS No edit summary
- 14:4814:48, 22 June 2023 diff hist +78 Computing the phonon dispersion and DOS →Computing the density of states