User contributions for Miranda.henrique

10:1010:10, 20 July 2022 diff hist +17‎ PHON BORN CHARGES ‎No edit summary
10:1010:10, 20 July 2022 diff hist +18‎ LPHON POLAR ‎No edit summary
10:0610:06, 20 July 2022 diff hist +72‎ CUTOFF MU ‎No edit summary
10:0010:00, 20 July 2022 diff hist −10‎ CUTOFF SIGMA ‎No edit summary current
09:5909:59, 20 July 2022 diff hist +174‎ LSCDM ‎No edit summary
09:0009:00, 20 July 2022 diff hist −3‎ IBRION ‎ →‎{{TAG|IBRION}}=7 and 8: second derivatives, Hessian matrix, and phonon frequencies (perturbation theory).
08:2808:28, 20 July 2022 diff hist −22‎ CUTOFF SIGMA ‎No edit summary
08:2808:28, 20 July 2022 diff hist +30‎ CUTOFF SIGMA ‎No edit summary
08:2808:28, 20 July 2022 diff hist +8‎ CUTOFF MU ‎No edit summary
08:2708:27, 20 July 2022 diff hist +8‎ CUTOFF TYPE ‎No edit summary current
08:2608:26, 20 July 2022 diff hist −23‎ PHON NWRITE ‎No edit summary
08:2608:26, 20 July 2022 diff hist −19‎ QPOINTS ‎No edit summary current
08:2608:26, 20 July 2022 diff hist −28‎ LPHON DISPERSION ‎No edit summary
08:2508:25, 20 July 2022 diff hist −23‎ LPHON POLAR ‎No edit summary
08:2508:25, 20 July 2022 diff hist −27‎ PHON DIELECTRIC ‎No edit summary
08:2508:25, 20 July 2022 diff hist −31‎ PHON DIELECTRIC ‎No edit summary
08:2508:25, 20 July 2022 diff hist −64‎ QPOINTS ‎No edit summary
08:2508:25, 20 July 2022 diff hist −30‎ LPHON DISPERSION ‎No edit summary
08:2408:24, 20 July 2022 diff hist −36‎ PHON NWRITE ‎No edit summary
08:2408:24, 20 July 2022 diff hist −64‎ LPHON POLAR ‎No edit summary
08:2408:24, 20 July 2022 diff hist +29‎ LPHON POLAR ‎No edit summary
08:2308:23, 20 July 2022 diff hist −64‎ PHON BORN CHARGES ‎No edit summary
08:2308:23, 20 July 2022 diff hist −64‎ PHON G CUTOFF ‎No edit summary
08:2308:23, 20 July 2022 diff hist +6‎ PHON G CUTOFF ‎No edit summary
08:2108:21, 20 July 2022 diff hist +6‎ PHON BORN CHARGES ‎No edit summary

20:5920:59, 19 July 2022 diff hist +22‎ HFRCUT ‎No edit summary
20:4120:41, 19 July 2022 diff hist −5‎ HFALPHA ‎No edit summary
20:4020:40, 19 July 2022 diff hist +2‎ HFALPHA ‎No edit summary
20:3820:38, 19 July 2022 diff hist +25‎ Hybrid functionals: formalism ‎ →‎Related tags and articles
20:3520:35, 19 July 2022 diff hist +316‎ Category:Hybrid functionals ‎ →‎Theoretical background
20:3420:34, 19 July 2022 diff hist +12‎ Coulomb singularity ‎No edit summary
20:2720:27, 19 July 2022 diff hist +33‎ N Construction:Coulomb singularity ‎ Miranda.henrique moved page Construction:Coulomb singularity to Coulomb singularity current Tag: New redirect
20:2720:27, 19 July 2022 diff hist 0‎ m Coulomb singularity ‎ Miranda.henrique moved page Construction:Coulomb singularity to Coulomb singularity
20:2620:26, 19 July 2022 diff hist +32‎ Hybrid functionals: formalism ‎No edit summary
19:5919:59, 19 July 2022 diff hist +1,300‎ N PHON G CUTOFF ‎ Created page with "{{TAGDEF|PHON_G_CUTOFF| [3x3xNIONS real] }} {{DEF|PHON_G_CUTOFF|None|}} Description: {{TAG|PHON_G_CUTOFF}} sets the cutoff radius in reciprocal space used to determine the nu..."
15:1415:14, 19 July 2022 diff hist −11‎ Category:Machine-learned force fields ‎No edit summary
14:2714:27, 19 July 2022 diff hist +1,347‎ N PHON BORN CHARGES ‎ Created page with "{{TAGDEF|PHON_BORN_CHARGES| [3x3xNIONS real] }} {{DEF|PHON_BORN_CHARGES|None|}} Description: {{TAG|PHON_BORN_CHARGES}} sets the Born effective charges to be used for the dipo..."
14:2114:21, 19 July 2022 diff hist +1,335‎ N PHON DIELECTRIC ‎ Created page with "{{TAGDEF|PHON_DIELECTRIC| [3x3 real] }} {{DEF|PHON_DIELECTRIC|None|}} Description: {{TAG|PHON_DIELECTRIC}} sets the static dielectric tensor to be used for the dipole-dipole..."
14:1014:10, 19 July 2022 diff hist +1,320‎ N LPHON POLAR ‎ Created page with "{{TAGDEF|LPHON_POLAR|.TRUE. {{!}} .FALSE. }} {{DEF|LPHON_POLAR|.FALSE.|}} Description: {{TAG|LPHON_POLAR}} includes dipole-dipole corrections in the computation of the phonon..."
13:5313:53, 19 July 2022 diff hist +61‎ QPOINTS ‎No edit summary
13:5113:51, 19 July 2022 diff hist +480‎ N QPOINTS ‎ Created page with "The {{FILE|QPOINTS}} file specifies the ('''q''' points) used to sample the Brillouin zone. This file is used in the context of phonon dispersion calculations. The format is t..."
13:5113:51, 19 July 2022 diff hist −1‎ LPHON DISPERSION ‎ →‎Related tags and articles
13:5013:50, 19 July 2022 diff hist −6‎ LPHON DISPERSION ‎ →‎Related tags and articles
13:4413:44, 19 July 2022 diff hist −5‎ CUTOFF MU ‎No edit summary
13:4113:41, 19 July 2022 diff hist −37‎ CUTOFF TYPE ‎No edit summary
13:3713:37, 19 July 2022 diff hist 0‎ Coulomb singularity ‎ →‎Related tags and articles
13:3513:35, 19 July 2022 diff hist +1,545‎ N PHON NWRITE ‎ Created page with "{{TAGDEF|PHON_NWRITE|.TRUE. {{!}} .FALSE. }} {{DEF|PHON_NWRITE|.FALSE.|}} Description: {{TAG|PHON_NWRITE}} Determines how much output is written to the {{FILE|OUTCAR}} file..."
13:1813:18, 19 July 2022 diff hist +1,009‎ N LPHON DISPERSION ‎ Created page with "{{TAGDEF|LPHON_DISPERSION|.TRUE. {{!}} .FALSE. }} {{DEF|LPHON_DISPERSION|.FALSE.|}} Description: {{TAG|LPHON_DISPERSION}} requests the calculation of the phonon dispersion al..."
12:2112:21, 19 July 2022 diff hist +2,331‎ N Computing the phonon dispersion and DOS ‎ Created page with "After computing the force constants using the finite differences or density functional perturbation theory approaches it is possible to compute the phonon dispersion as well a..."
11:4711:47, 19 July 2022 diff hist −4‎ Downsampling of the Hartree-Fock operator ‎ →‎Related tags and articles current
11:4511:45, 19 July 2022 diff hist 0‎ Band-structure calculation using hybrid functionals ‎ →‎Related tags and articles
10:5510:55, 19 July 2022 diff hist +130‎ Electron-phonon interactions from Monte-Carlo sampling ‎No edit summary
10:5010:50, 19 July 2022 diff hist −20‎ PHON TLIST ‎No edit summary
10:4910:49, 19 July 2022 diff hist −16‎ PHON NTLIST ‎No edit summary
10:4810:48, 19 July 2022 diff hist −20‎ PHON NSTRUCT ‎No edit summary
10:4810:48, 19 July 2022 diff hist −20‎ PHON LMC ‎No edit summary
10:4810:48, 19 July 2022 diff hist −20‎ PHON LBOSE ‎No edit summary
10:4610:46, 19 July 2022 diff hist −3‎ Category:Electron-phonon interactions ‎No edit summary
10:4510:45, 19 July 2022 diff hist +45‎ The VASP Manual ‎No edit summary
10:4410:44, 19 July 2022 diff hist −151‎ Construction:TODO ‎ →‎VASP Wiki backlog
10:4210:42, 19 July 2022 diff hist +35‎ Category:Phonons ‎No edit summary
10:4110:41, 19 July 2022 diff hist +923‎ Category:Phonons ‎No edit summary
10:3710:37, 19 July 2022 diff hist −11‎ PHON LMC ‎No edit summary
10:3710:37, 19 July 2022 diff hist −11‎ PHON NSTRUCT ‎No edit summary
10:3610:36, 19 July 2022 diff hist −11‎ PHON NTLIST ‎No edit summary
10:3610:36, 19 July 2022 diff hist −11‎ PHON TLIST ‎No edit summary
10:0210:02, 19 July 2022 diff hist −11‎ Category:Electron-phonon interactions ‎No edit summary
10:0010:00, 19 July 2022 diff hist −11‎ Phonons from finite differences ‎No edit summary
09:5809:58, 19 July 2022 diff hist −11‎ Electron-phonon interactions theory ‎No edit summary
09:5809:58, 19 July 2022 diff hist −11‎ Electron-phonon interactions from Monte-Carlo sampling ‎No edit summary
09:3809:38, 19 July 2022 diff hist +724‎ LSCDM ‎No edit summary
09:3109:31, 19 July 2022 diff hist +39‎ CUTOFF SIGMA ‎No edit summary
09:3109:31, 19 July 2022 diff hist +6‎ CUTOFF TYPE ‎No edit summary
09:3009:30, 19 July 2022 diff hist +35‎ CUTOFF MU ‎No edit summary
09:2909:29, 19 July 2022 diff hist +32‎ CUTOFF TYPE ‎No edit summary
09:2709:27, 19 July 2022 diff hist +1,108‎ N CUTOFF MU ‎ Created page with "{{TAGDEF|CUTOFF_MU| [real]}} {{DEF|CUTOFF_MU| 0.8 * Fermi level of a system with {{TAG|NUM_WANN}} orbitals occupied|}} Description: {{TAG|CUTOFF_MU}} Specifies a cutoff energ..."
09:2009:20, 19 July 2022 diff hist −1‎ CUTOFF SIGMA ‎ Undo revision 17967 by Miranda.henrique (talk) Tag: Undo
09:1909:19, 19 July 2022 diff hist +1‎ CUTOFF SIGMA ‎No edit summary
09:1409:14, 19 July 2022 diff hist +91‎ CUTOFF TYPE ‎No edit summary
09:1309:13, 19 July 2022 diff hist +684‎ N CUTOFF SIGMA ‎ Created page with "{{TAGDEF|CUTOFF_SIGMA| [real]}} {{DEF|CUTOFF_SIGMA|0.1|}} Description: {{TAG|CUTOFF_SIGMA}} Specifies a broadening <math>\sigma</math> in units of eV in for the cutoff functi..."
09:0109:01, 19 July 2022 diff hist +1,753‎ N CUTOFF TYPE ‎ Created page with "{{TAGDEF|CUTOFF_TYPE|erfc {{!}} gaussian {{!}} fermi}} {{DEF|CUTOFF_TYPE|erfc|}} Description: {{TAG|CUTOFF_TYPE}} chooses the type of cutoff function to be used before perfor..."
08:1208:12, 19 July 2022 diff hist +161‎ LASYNC ‎No edit summary current Tag: Visual edit: Switched

15:2415:24, 11 May 2022 diff hist +2,340‎ Coulomb singularity ‎No edit summary
14:1714:17, 11 May 2022 diff hist −69‎ FOCKCORR ‎No edit summary
14:0014:00, 11 May 2022 diff hist +1‎ FOCKCORR ‎No edit summary
13:0413:04, 11 May 2022 diff hist +180‎ Template:Cite ‎No edit summary

09:1709:17, 10 May 2022 diff hist +906‎ N KPOINTS OPT NKBATCH ‎ Created page with "{{DISPLAYTITLE:KPOINTS_OPT_NKBATCH}} {{TAG| KPOINTS_OPT_NKBATCH}} = [integer] Default: {{TAGDEF|KPOINTS_OPT_NKBATCH|Number of k-points in the irreducible Brillouin zone of th..."

09:4909:49, 5 April 2022 diff hist +32‎ Downsampling of the Hartree-Fock operator ‎No edit summary
09:4709:47, 5 April 2022 diff hist +722‎ HFALPHA ‎No edit summary

07:3707:37, 4 April 2022 diff hist +467‎ Known issues ‎No edit summary

13:2313:23, 1 April 2022 diff hist −19‎ Phonons from finite differences ‎No edit summary
09:2109:21, 1 April 2022 diff hist +45‎ Category:Exchange-correlation functionals ‎No edit summary

13:1913:19, 28 March 2022 diff hist +601‎ Known issues ‎No edit summary

08:4508:45, 16 March 2022 diff hist +240‎ HFRCUT ‎No edit summary
08:3908:39, 16 March 2022 diff hist +361‎ Template:Cite ‎No edit summary

16:5516:55, 14 December 2021 diff hist +250‎ GGA ‎No edit summary

14:3414:34, 11 December 2021 diff hist +34‎ Category:Common Pitfalls ‎No edit summary
14:2914:29, 11 December 2021 diff hist +181‎ Troubleshooting electronic convergence ‎No edit summary

16:5316:53, 7 December 2021 diff hist +166‎ POTCAR ‎No edit summary

07:5907:59, 6 December 2021 diff hist +32‎ Troubleshooting electronic convergence ‎No edit summary

19:4319:43, 3 December 2021 diff hist 0‎ Tkatchenko-Scheffler method with iterative Hirshfeld partitioning ‎No edit summary

11:2711:27, 29 November 2021 diff hist 0‎ PROOUT ‎No edit summary
11:2611:26, 29 November 2021 diff hist +6‎ PROOUT ‎No edit summary

07:2307:23, 26 November 2021 diff hist −50‎ LOCPROJ ‎No edit summary
07:1607:16, 26 November 2021 diff hist +55‎ NUM WANN ‎No edit summary
07:1507:15, 26 November 2021 diff hist +3‎ The VASP Manual ‎No edit summary

06:2206:22, 24 November 2021 diff hist +35‎ Troubleshooting electronic convergence ‎No edit summary
06:2106:21, 24 November 2021 diff hist 0‎ m Troubleshooting electronic convergence ‎ Miranda.henrique moved page Construction:Diffcult to converge systems to Diffcult to converge systems

16:3616:36, 23 November 2021 diff hist −19‎ Technical errors ‎No edit summary current
16:2816:28, 23 November 2021 diff hist −15‎ Troubleshooting electronic convergence ‎No edit summary
14:0114:01, 23 November 2021 diff hist −4‎ PROJCAR ‎ Redirected page to LOCPROJ Tag: New redirect
14:0014:00, 23 November 2021 diff hist +25‎ N PROJCAR ‎ Created page with "#REDIRECT {{TAG|LOCPROJ}}"
13:5713:57, 23 November 2021 diff hist +279‎ PROOUT ‎No edit summary
13:5213:52, 23 November 2021 diff hist +1,007‎ LOCPROJ ‎No edit summary
10:5010:50, 23 November 2021 diff hist +140‎ PROOUT ‎No edit summary
10:2610:26, 23 November 2021 diff hist +36‎ PROOUT ‎No edit summary
10:2410:24, 23 November 2021 diff hist +1,059‎ PROOUT ‎No edit summary

13:5013:50, 19 November 2021 diff hist +127‎ PROOUT ‎No edit summary

14:2514:25, 18 November 2021 diff hist −133‎ PROCAR ‎No edit summary current

22:3122:31, 16 November 2021 diff hist +103‎ POTCAR ‎No edit summary

06:1006:10, 5 November 2021 diff hist +18‎ LWANNIER90 ‎ →‎Related Tags and Sections
06:0906:09, 5 November 2021 diff hist +18‎ LWANNIER90 RUN ‎ →‎Related Tags and Sections

12:1712:17, 28 October 2021 diff hist +1‎ DOSCAR ‎No edit summary

07:2007:20, 18 October 2021 diff hist −28‎ Berry phases and finite electric fields ‎ →‎Self-consistent response to finite electric fields

05:4305:43, 26 August 2021 diff hist +18‎ LOCPROJ ‎ →‎The {{FILE|LOCPROJ}} file
05:3005:30, 26 August 2021 diff hist +822‎ LOCPROJ ‎ →‎The {{FILE|LOCPROJ}} file

14:1214:12, 19 July 2021 diff hist +1‎ Calculation of atoms ‎ →‎Determining the groundstate energ of atoms current Tag: Visual edit: Switched

09:1609:16, 8 July 2021 diff hist +53‎ NRMM ‎No edit summary
09:1609:16, 8 July 2021 diff hist +49‎ NRMM ‎No edit summary Tag: Visual edit: Switched
09:1509:15, 8 July 2021 diff hist −4‎ IALGO ‎ →‎RMM-DIIS
09:1109:11, 8 July 2021 diff hist −332‎ NDAV ‎ Redirected page to NRMM current Tag: New redirect
09:1009:10, 8 July 2021 diff hist +27‎ NRMM ‎No edit summary
09:0309:03, 8 July 2021 diff hist +350‎ N NRMM ‎ Created page with "{{TAGDEF|NRMM|[integer]|4}} Description: {{TAG|NRMM}} sets the maximum number of iterative steps per bands per RMM-DIIS step ({{TAG|IALGO}}=4X). ---- == Related Tags and Sect..."

13:1813:18, 19 May 2021 diff hist 0‎ RWIGS ‎No edit summary
13:1813:18, 19 May 2021 diff hist +22‎ RWIGS ‎No edit summary
13:0513:05, 19 May 2021 diff hist −31‎ RWIGS ‎No edit summary

15:4315:43, 18 May 2021 diff hist +16‎ EDIFFG ‎ When EDIFFG is negeative the norm of the forces is used as a stopping criteria Tag: Visual edit

13:0513:05, 26 March 2021 diff hist +20‎ Troubleshooting electronic convergence ‎No edit summary
13:0413:04, 26 March 2021 diff hist +1,165‎ N Troubleshooting electronic convergence ‎ Created page with "There can be many reasons why the SCF convergence is not reached. Naturally, there are also many different possible solutions. Try to create a minimal INCAR file with as..."
11:2411:24, 26 March 2021 diff hist +3‎ Construction:TODO ‎ →‎Forum to wiki
10:3110:31, 26 March 2021 diff hist +22‎ Construction:TODO ‎ →‎Forum to wiki
10:2610:26, 26 March 2021 diff hist +93‎ Construction:TODO ‎ →‎Forum to wiki
10:2410:24, 26 March 2021 diff hist +204‎ Construction:TODO ‎No edit summary
10:1610:16, 26 March 2021 diff hist +2,092‎ Construction:TODO ‎No edit summary

14:3914:39, 19 February 2021 diff hist +46‎ Hellmann-Feynman forces ‎No edit summary Tag: Visual edit: Switched
13:2213:22, 19 February 2021 diff hist −5‎ m LOCPROJ ‎ Fixed misleading phrasing about changes in vasp 6.2 Tag: Visual edit

21:2721:27, 17 February 2021 diff hist +115‎ m NUM WANN ‎ removed Tag: Visual edit: Switched
21:1921:19, 17 February 2021 diff hist +144‎ NUM WANN ‎No edit summary Tag: Visual edit: Switched
21:1321:13, 17 February 2021 diff hist +166‎ N NUM WANN ‎ Created page with "{{TAGDEF|NUM_WANN|[integer]|{{TAG|NBANDS}}}} Description: Since vasp 6.2.0 {{TAG|NUM_WANN}} determines the number of Wannier orbitals to be used with wannier90. ----" Tag: Visual edit: Switched