User contributions for Miranda.henrique

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

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

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

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

06:2206:22, 15 November 2023 diff hist +116‎ Troubleshooting electronic convergence ‎ →‎Step-by-step instructions current

13:4413:44, 14 November 2023 diff hist −40‎ Category:Van der Waals functionals ‎ →‎How to

14:5414:54, 13 November 2023 diff hist +688‎ Known issues ‎No edit summary

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

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)

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..."

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..."

15:0015:00, 29 September 2023 diff hist +3‎ Installing VASP.6.X.X ‎ →‎Install VASP

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

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

12:1012:10, 15 June 2023 diff hist +24‎ Coulomb singularity ‎ →‎Spherical truncation

12:5612:56, 23 March 2023 diff hist +158‎ RANDOM SEED ‎No edit summary

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..."

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

11:2311:23, 14 November 2022 diff hist +313‎ IPEAD ‎No edit summary current

21:0321:03, 27 September 2022 diff hist +17‎ GW and dielectric matrix ‎No edit summary current

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

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

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

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

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

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

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

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

14:5514:55, 4 August 2022 diff hist +230‎ Template:Cite ‎No edit summary

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

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

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..."

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

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

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

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

14:4214:42, 21 July 2022 diff hist +30‎ Number of k points and method for smearing ‎No edit summary current

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
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