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
15 June 2023
23 March 2023
- 12:5612:56, 23 March 2023 diff hist +158 RANDOM SEED No edit summary
16 March 2023
- 19:0219:02, 16 March 2023 diff hist +1 Number of G-vectors changed in the star No edit summary current
- 19:0219:02, 16 March 2023 diff hist −52 Number of G-vectors changed in the star No edit summary
- 19:0119:01, 16 March 2023 diff hist +2,847 N Number of G-vectors changed in the star Created page with "This happens because the number of G vectors in the plane-wave basis for each k-point is determined according to :: <math> \frac{\hbar^2}{2m_e} (\mathbf{G+k})^2 < \text{ENCUT..."
23 November 2022
- 10:5610:56, 23 November 2022 diff hist +2 Known issues No edit summary
- 10:5610:56, 23 November 2022 diff hist 0 Known issues No edit summary
- 10:4210:42, 23 November 2022 diff hist +574 Known issues No edit summary
14 November 2022
- 11:2311:23, 14 November 2022 diff hist +313 IPEAD No edit summary current
27 September 2022
- 21:0321:03, 27 September 2022 diff hist +17 GW and dielectric matrix No edit summary current
23 September 2022
- 07:0907:09, 23 September 2022 diff hist 0 Phonons: Theory →Long-range interatomic force constants (LO-TO splitting)
- 07:0907:09, 23 September 2022 diff hist −2 Phonons: Theory →Long-range interatomic force constants (LO-TO splitting)
- 06:5406:54, 23 September 2022 diff hist +38 Category:Phonons →How to
22 September 2022
- 07:2207:22, 22 September 2022 diff hist 0 Phonons: Theory →Long-range interatomic force constants (LO-TO splitting)
- 07:2207:22, 22 September 2022 diff hist 0 Phonons: Theory →Long-range interatomic force constants (LO-TO splitting)
1 September 2022
- 18:4518:45, 1 September 2022 diff hist +11 KSPACING No edit summary
- 18:4118:41, 1 September 2022 diff hist +3 KPOINTS →Automatic k-point mesh current
- 18:4018:40, 1 September 2022 diff hist +3 KSPACING No edit summary
- 18:3818:38, 1 September 2022 diff hist 0 KSPACING No edit summary
- 18:3618:36, 1 September 2022 diff hist +3 KSPACING No edit summary
- 18:3318:33, 1 September 2022 diff hist +147 KSPACING No edit summary
- 09:4909:49, 1 September 2022 diff hist +1,407 N LPHON READ FORCE CONSTANTS Created page with "{{DISPLAYTITLE:LPHON_READ_FORCE_CONSTANTS}} {{TAGDEF|LPHON_READ_FORCE_CONSTANTS|.TRUE. {{!}} .FALSE. }} {{DEF|LPHON_READ_FORCE_CONSTANTS|.FALSE.|}} Description: {{TAG|LPHON_R..." current
30 August 2022
- 13:2913:29, 30 August 2022 diff hist −18 PHON NWRITE No edit summary
- 13:2013:20, 30 August 2022 diff hist +525 DOSCAR No edit summary current
18 August 2022
- 11:4611:46, 18 August 2022 diff hist −6 Phonons: Theory →Density functional perturbation theory
- 11:4611:46, 18 August 2022 diff hist −6 Phonons: Theory →Finite differences
- 09:1809:18, 18 August 2022 diff hist +28 Phonons: Theory →Taylor expansion in ionic displacements
17 August 2022
- 15:3115:31, 17 August 2022 diff hist +32 LOCPROJ No edit summary current
- 15:0215:02, 17 August 2022 diff hist +8 PROOUT No edit summary current
- 15:0215:02, 17 August 2022 diff hist +32 PROOUT No edit summary
12 August 2022
- 09:1909:19, 12 August 2022 diff hist +65 Phonons from density-functional-perturbation theory No edit summary
- 09:0809:08, 12 August 2022 diff hist +235 IBRION No edit summary
- 08:2808:28, 12 August 2022 diff hist +36 Phonons from density-functional-perturbation theory No edit summary
- 08:2508:25, 12 August 2022 diff hist +30 IBRION No edit summary
- 08:2508:25, 12 August 2022 diff hist +3 Phonons from finite differences No edit summary
- 08:2208:22, 12 August 2022 diff hist −2,350 IBRION →{{TAG|IBRION}}=5 and 6: second derivatives, Hessian matrix and phonon frequencies (finite differences).
- 08:1908:19, 12 August 2022 diff hist +647 Phonons from finite differences No edit summary
- 08:1308:13, 12 August 2022 diff hist +1,296 Phonons from finite differences →Output
- 08:0908:09, 12 August 2022 diff hist +12 Phonons from finite differences →Input
- 07:4907:49, 12 August 2022 diff hist +86 Phonons from density-functional-perturbation theory No edit summary
- 07:4707:47, 12 August 2022 diff hist +126 Phonons from finite differences No edit summary
- 07:4507:45, 12 August 2022 diff hist +142 Phonons: Theory No edit summary
- 07:4307:43, 12 August 2022 diff hist +102 Phonons from finite differences No edit summary
- 07:3707:37, 12 August 2022 diff hist +433 Phonons from density-functional-perturbation theory No edit summary
- 07:3507:35, 12 August 2022 diff hist +33 Phonons: Theory →Density functional perturbation theory
- 06:5106:51, 12 August 2022 diff hist +36 Phonons: Theory No edit summary
- 06:4006:40, 12 August 2022 diff hist +45 Phonons: Theory No edit summary
11 August 2022
- 13:2213:22, 11 August 2022 diff hist +92 Computing the phonon dispersion and DOS No edit summary
- 13:1513:15, 11 August 2022 diff hist −49 Computing the phonon dispersion and DOS →Computing the phonon dispersion
- 12:3712:37, 11 August 2022 diff hist +112 Computing the phonon dispersion and DOS →Computing the phonon dispersion
- 12:3112:31, 11 August 2022 diff hist +1,095 N PHON DOS Created page with "{{DISPLAYTITLE:PHON_DOS}} {{TAGDEF|PHON_DOS| 0 {{!}} 1 {{!}} 2 }} {{DEF|PHON_DOS|0|}} Description: Select the approach to use when computing the phonon density-of-states (DOS..." current
- 11:4611:46, 11 August 2022 diff hist +934 N PHON SIGMA Created page with "{{DISPLAYTITLE:PHON_SIGMA}} {{TAGDEF|PHON_SIGMA| [real] }} {{DEF|PHON_SIGMA|0.0005 eV|}} Description: {{TAG|PHON_SIGMA}} sets the width of the gaussian function in units of e..."
- 10:0010:00, 11 August 2022 diff hist +838 N PHON NEDOS Created page with "{{DISPLAYTITLE:PHON_NEDOS}} {{TAGDEF|PHON_NEDOS| [integer] }} {{DEF|PHON_NEDOS|2000|}} Description: {{TAG|PHON_NEDOS}} sets the number of frequency points to use in the compu..."
- 07:5707:57, 11 August 2022 diff hist +44 Computing the phonon dispersion and DOS →Computing the phonon dispersion
- 07:3407:34, 11 August 2022 diff hist +72 Phonons from density-functional-perturbation theory No edit summary
- 07:3307:33, 11 August 2022 diff hist +15 Category:Phonons No edit summary
- 07:3007:30, 11 August 2022 diff hist +42 Phonons: Theory No edit summary
- 07:2107:21, 11 August 2022 diff hist 0 Category:Phonons No edit summary
- 07:2107:21, 11 August 2022 diff hist 0 Phonons: Theory No edit summary
10 August 2022
- 15:0915:09, 10 August 2022 diff hist −10 Phonons: Theory →Long-range interatomic force constants (LO-TO splitting)
- 14:5914:59, 10 August 2022 diff hist +109 Phonons: Theory No edit summary
- 14:5114:51, 10 August 2022 diff hist −13 Phonons: Theory →Long-range interatomic force constants (LO-TO splitting)
- 14:4914:49, 10 August 2022 diff hist −10 PHON G CUTOFF No edit summary
- 14:4814:48, 10 August 2022 diff hist +14 Phonons: Theory →Long-range interatomic force constants (LO-TO splitting)
- 14:4314:43, 10 August 2022 diff hist +15 Phonons: Theory →Long-range interatomic force constants (LO-TO splitting)
- 14:3914:39, 10 August 2022 diff hist +245 Phonons: Theory →Dynamical matrix and phonon modes
- 14:0714:07, 10 August 2022 diff hist 0 Phonons: Theory →Long-range interatomic force constants (LO-TO splitting)
- 13:3713:37, 10 August 2022 diff hist +892 Phonons: Theory No edit summary
- 13:3113:31, 10 August 2022 diff hist +4,117 Phonons: Theory No edit summary
- 09:2509:25, 10 August 2022 diff hist +260 Category:Phonons No edit summary
- 09:2209:22, 10 August 2022 diff hist +40 Computing the phonon dispersion and DOS No edit summary
4 August 2022
- 14:5514:55, 4 August 2022 diff hist +230 Template:Cite No edit summary
3 August 2022
- 06:2106:21, 3 August 2022 diff hist −2 Phonons: Theory No edit summary
- 06:1006:10, 3 August 2022 diff hist +153 Phonons from density-functional-perturbation theory No edit summary
- 05:5605:56, 3 August 2022 diff hist +293 Phonons: Theory No edit summary
2 August 2022
- 14:5214:52, 2 August 2022 diff hist +201 Phonons: Theory No edit summary
- 14:4214:42, 2 August 2022 diff hist +75 Phonons: Theory No edit summary
- 14:2214:22, 2 August 2022 diff hist −1,639 IBRION →{{TAG|IBRION}}=5 and 6: second derivatives, Hessian matrix and phonon frequencies (finite differences).
- 13:1913:19, 2 August 2022 diff hist −14 Phonons from finite differences →Input
- 13:1813:18, 2 August 2022 diff hist +683 Phonons from finite differences →Input
- 13:1713:17, 2 August 2022 diff hist +174 Phonons from finite differences →Practical hints
- 13:1613:16, 2 August 2022 diff hist +309 Template:Cite No edit summary
- 13:1013:10, 2 August 2022 diff hist +8 Phonons from finite differences No edit summary
- 12:5912:59, 2 August 2022 diff hist −3,080 IBRION →{{TAG|IBRION}}=7 and 8: second derivatives, Hessian matrix, and phonon frequencies (perturbation theory).
- 12:5812:58, 2 August 2022 diff hist 0 Category:Phonons No edit summary
- 12:5812:58, 2 August 2022 diff hist +58 Category:Phonons →How to
- 12:5612:56, 2 August 2022 diff hist +65 N Construction:Phonons from density-functional-perturbation theory Miranda.henrique moved page Construction:Phonons from density-functional-perturbation theory to Phonons from density-functional-perturbation theory current Tag: New redirect
- 12:5612:56, 2 August 2022 diff hist 0 m Phonons from density-functional-perturbation theory Miranda.henrique moved page Construction:Phonons from density-functional-perturbation theory to Phonons from density-functional-perturbation theory
- 12:5112:51, 2 August 2022 diff hist −1 Phonons from density-functional-perturbation theory No edit summary
- 12:4612:46, 2 August 2022 diff hist +114 Phonons: Theory →Density functional perturbation theory
- 12:3412:34, 2 August 2022 diff hist +1,154 Phonons from density-functional-perturbation theory No edit summary
- 12:0712:07, 2 August 2022 diff hist +22 Phonons: Theory No edit summary
- 12:0512:05, 2 August 2022 diff hist +1,141 Phonons from finite differences →Practical hints
- 10:2510:25, 2 August 2022 diff hist +15 Phonons: Theory →Density functional perturbation theory
- 10:2410:24, 2 August 2022 diff hist +1 Phonons: Theory →Density functional perturbation theory
- 10:2310:23, 2 August 2022 diff hist +19 Phonons: Theory →Density functional perturbation theory
- 10:2110:21, 2 August 2022 diff hist 0 Phonons: Theory →Density functional perturbation theory
- 10:2010:20, 2 August 2022 diff hist +100 Phonons: Theory →Density functional perturbation theory
- 10:1810:18, 2 August 2022 diff hist +139 Phonons: Theory →Density functional perturbation theory
- 10:1110:11, 2 August 2022 diff hist +16 Phonons: Theory →Density functional perturbation theory
- 09:5109:51, 2 August 2022 diff hist 0 m Computing the phonon dispersion and DOS Miranda.henrique moved page Construction:Computing the phonon dispersion to Computing the phonon dispersion
- 09:5009:50, 2 August 2022 diff hist +209 Computing the phonon dispersion and DOS No edit summary
- 09:4009:40, 2 August 2022 diff hist 0 Phonons from finite differences No edit summary
- 09:3909:39, 2 August 2022 diff hist −1,555 Phonons from finite differences No edit summary
- 09:2109:21, 2 August 2022 diff hist 0 Category:Phonons No edit summary
- 09:0909:09, 2 August 2022 diff hist +1,165 Category:Phonons No edit summary
- 08:4708:47, 2 August 2022 diff hist +1,470 Static linear response: theory No edit summary
- 08:3408:34, 2 August 2022 diff hist +50 Phonons: Theory No edit summary
1 August 2022
- 15:0015:00, 1 August 2022 diff hist +140 Static linear response: theory No edit summary
- 14:5014:50, 1 August 2022 diff hist +21 Phonons: Theory No edit summary
- 14:4814:48, 1 August 2022 diff hist +2,904 N Static linear response: theory Created page with "Let’s consider three types of static perturbations # atomic displacements <math display="inline">u_m</math> # homogeneous strains <math display="inline">\eta_j</math> with..."
- 14:4714:47, 1 August 2022 diff hist −1 Phonons: Theory No edit summary
- 10:4910:49, 1 August 2022 diff hist +32 Phonons: Theory No edit summary
- 10:2410:24, 1 August 2022 diff hist +2,900 Phonons: Theory No edit summary
- 10:0810:08, 1 August 2022 diff hist +1,709 Phonons: Theory No edit summary
- 09:4509:45, 1 August 2022 diff hist +244 Phonons: Theory No edit summary
- 09:3809:38, 1 August 2022 diff hist +2,793 N Phonons: Theory Created page with "To understand them we start by looking at the Taylor expansion of the total energy (<math>E</math>) around the set of equilibrium positions of the nuclei (<math>\{\mathbf{R}^0..."
29 July 2022
- 19:2619:26, 29 July 2022 diff hist −612 Construction:TODO →Forum to wiki
- 13:5513:55, 29 July 2022 diff hist +6 EFIELD PEAD No edit summary
- 05:4705:47, 29 July 2022 diff hist 0 EFIELD No edit summary
- 05:4505:45, 29 July 2022 diff hist −5 LOCPOT No edit summary
- 05:4505:45, 29 July 2022 diff hist +29 LOCPOT No edit summary
28 July 2022
- 16:1016:10, 28 July 2022 diff hist −18 m EFIELD Reverted edits by Miranda.henrique (talk) to last revision by Karsai Tag: Rollback
- 16:1016:10, 28 July 2022 diff hist −29 EFIELD No edit summary
- 16:0316:03, 28 July 2022 diff hist +47 EFIELD No edit summary
- 16:0316:03, 28 July 2022 diff hist −4 EFIELD PEAD No edit summary
- 16:0116:01, 28 July 2022 diff hist +56 EFIELD PEAD No edit summary
- 14:5714:57, 28 July 2022 diff hist −11 ML IAFILT2 No edit summary
- 14:5114:51, 28 July 2022 diff hist −1 m ML IAFILT2 Reverted edits by Miranda.henrique (talk) to last revision by Karsai Tag: Rollback
- 14:4714:47, 28 July 2022 diff hist +1 ML IAFILT2 No edit summary
- 13:3113:31, 28 July 2022 diff hist −9 Precompiler options →-DDFTD4
27 July 2022
- 08:4508:45, 27 July 2022 diff hist +1,527 Troubleshooting electronic convergence No edit summary
- 07:5607:56, 27 July 2022 diff hist +2 IALGO →Direct optimization
26 July 2022
- 09:1209:12, 26 July 2022 diff hist +1 Category:Common Pitfalls No edit summary
- 09:1209:12, 26 July 2022 diff hist 0 m Troubleshooting electronic convergence Miranda.henrique moved page Diffcult to converge systems to Difficult to converge systems
- 09:0409:04, 26 July 2022 diff hist +10 IMIX No edit summary current
21 July 2022
- 14:4214:42, 21 July 2022 diff hist +30 Number of k points and method for smearing No edit summary current
20 July 2022
- 15:1015:10, 20 July 2022 diff hist −52 Computing the phonon dispersion and DOS No edit summary
- 15:0015:00, 20 July 2022 diff hist +1,610 Phonons from finite differences No edit summary
- 13:5913:59, 20 July 2022 diff hist +324 Phonons from density-functional-perturbation theory No edit summary
- 13:3013:30, 20 July 2022 diff hist +3 Phonons from density-functional-perturbation theory No edit summary
- 13:1313:13, 20 July 2022 diff hist −20 Phonons from finite differences No edit summary
- 13:1313:13, 20 July 2022 diff hist +22 Phonons from density-functional-perturbation theory No edit summary
- 13:1113:11, 20 July 2022 diff hist +2,037 N Phonons from density-functional-perturbation theory Created page with "In density functional theory we solve the Hamiltonian :<math> H(\mathbf{k}) | \psi_{n\mathbf{k}} \rangle= e_{n\mathbf{k}}S(\mathbf{k}) | \psi_{n\mathbf{k}} \rangle </math> T..."
- 13:0713:07, 20 July 2022 diff hist −4 Template:Cite No edit summary
- 12:4812:48, 20 July 2022 diff hist +147 Template:Cite No edit summary
- 10:5810:58, 20 July 2022 diff hist −592 IBRION No edit summary
- 10:5710:57, 20 July 2022 diff hist +389 Template:Cite No edit summary
- 10:3110:31, 20 July 2022 diff hist +1 LSCDM No edit summary
- 10:1110:11, 20 July 2022 diff hist +17 PHON DIELECTRIC No edit summary