User contributions for Huebsch

7 March 2025

• 10:4710:47, 7 March 2025 diff hist +466‎ N NMRCURBX ‎ Created page with "The {{FILE|NMRCURBX}} file contains the NMR current density in atomic units (hartree bohr<math>^2</math>). It is written if {{TAG|WRT_NMRCUR}} is set. The format is the same as {{FILE|CHGCAR}} with a header to define the grid and then 3 blocks that correspond to <math>j_x</math>, <math>j_y</math>, and <math>j_z</math>. == Related tags and articles == {{TAG|WRT_NMRCUR}}, {{TAG|LCHIMAG}}, {{TAG|LLRAUG}} Category:FilesCategory:Output filesCategory:NMR"
• 10:4610:46, 7 March 2025 diff hist +19‎ WRT NMRCUR ‎No edit summary
• 10:3910:39, 7 March 2025 diff hist +1‎ WRT NMRCUR ‎No edit summary
• 10:3710:37, 7 March 2025 diff hist +28‎ WRT NMRCUR ‎No edit summary
• 10:3610:36, 7 March 2025 diff hist +2,344‎ N WRT NMRCUR ‎ Created page with "{{TAGDEF|WRT_NMRCUR|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4| 0 }} Description: Allows to write the NMR current response in atomic units to file. ---- In conjunction with {{TAGO|LCHIMAG|True}}, {{TAG|WRT_NMRCUR}} allows to write the current response on the fine grid {{TAG|NGXF}} x {{TAG|NGYF}} x {{TAG|NGZF}} in atomic units (hartree bohr<math>^{-2}</math>) to an external magnetic field within linear response NMR. The output is written to {{..."

3 March 2025

• 14:0514:05, 3 March 2025 diff hist −1‎ Smearing technique ‎No edit summary

28 February 2025

• 14:0114:01, 28 February 2025 diff hist 0‎ m Electron-energy-loss spectrum ‎ Huebsch moved page Construction:Electron-energy-loss-spectrum to Electron-energy-loss spectrum without leaving a redirect
• 14:0014:00, 28 February 2025 diff hist +126‎ Electron-energy-loss spectrum ‎No edit summary
• 14:0014:00, 28 February 2025 diff hist 0‎ Time-dependent density-functional theory calculations ‎No edit summary current
• 13:5913:59, 28 February 2025 diff hist 0‎ m Category:Time-dependent density-functional theory ‎ Huebsch moved page Category:Time-dependent density functional theory to Category:Time-dependent density-functional theory without leaving a redirect current
• 13:5813:58, 28 February 2025 diff hist 0‎ N Category:Time-dependent density-functional theory ‎ Created blank page Tag: Visual edit: Switched
• 13:2913:29, 28 February 2025 diff hist +328‎ The VASP Manual ‎No edit summary
• 13:0613:06, 28 February 2025 diff hist −19‎ Category:Biased molecular dynamics ‎No edit summary current
• 10:5310:53, 28 February 2025 diff hist +318‎ CONTCAR ELPH ‎No edit summary current
• 10:4610:46, 28 February 2025 diff hist −1‎ ELPH POT GENERATE ‎No edit summary
• 10:4610:46, 28 February 2025 diff hist +1‎ Electron-phonon potential from supercells ‎ →‎Related tags and articles
• 10:2110:21, 28 February 2025 diff hist −607‎ NMAXFOCKAE ‎ Replaced content with "#REDIRECT NMAXFOCKAE and LMAXFOCKAE" current Tag: Replaced
• 10:2010:20, 28 February 2025 diff hist −5,353‎ LMAXFOCKAE ‎ Replaced content with "#REDIRECT NMAXFOCKAE and LMAXFOCKAE" current Tag: Replaced
• 10:1010:10, 28 February 2025 diff hist +417‎ Optimizing the parallelization ‎No edit summary current
• 08:2508:25, 28 February 2025 diff hist +278‎ Band-structure calculation using hybrid functionals ‎ →‎Step-by-step instructions current

27 February 2025

• 13:1113:11, 27 February 2025 diff hist −24‎ Category:Wannier functions ‎No edit summary current
• 10:0210:02, 27 February 2025 diff hist +737‎ DFT+DMFT calculations ‎No edit summary
• 09:0009:00, 27 February 2025 diff hist +288‎ Category:Electron-phonon interactions ‎ →‎Choosing the right approach
• 08:2908:29, 27 February 2025 diff hist +183‎ Category:Electron-phonon interactions ‎No edit summary
• 07:5107:51, 27 February 2025 diff hist +36‎ Category:Electron-phonon interactions ‎No edit summary

18 February 2025

• 12:5912:59, 18 February 2025 diff hist +233‎ The VASP Manual ‎No edit summary
• 12:3912:39, 18 February 2025 diff hist −1‎ CHGCAR ‎ →‎Related tags and articles current

11 February 2025

• 08:5508:55, 11 February 2025 diff hist 0‎ Template:Cite ‎No edit summary
• 08:5308:53, 11 February 2025 diff hist +138‎ LDMATRIX ‎No edit summary current
• 08:3908:39, 11 February 2025 diff hist +1‎ LDMATRIX ‎No edit summary
• 08:3908:39, 11 February 2025 diff hist +1‎ Known issues ‎No edit summary
• 08:3308:33, 11 February 2025 diff hist 0‎ m LDMATRIX ‎ Huebsch moved page Construction:LDMATRIX to LDMATRIX without leaving a redirect
• 08:3308:33, 11 February 2025 diff hist −4‎ LDMATRIX ‎No edit summary
• 08:3208:32, 11 February 2025 diff hist +35‎ LDMATRIX ‎No edit summary
• 08:2608:26, 11 February 2025 diff hist +1‎ Known issues ‎No edit summary
• 08:2308:23, 11 February 2025 diff hist 0‎ LOCPOT ‎No edit summary current
• 08:2008:20, 11 February 2025 diff hist +96‎ Known issues ‎No edit summary
• 08:0608:06, 11 February 2025 diff hist +1‎ LDMATRIX ‎No edit summary
• 08:0408:04, 11 February 2025 diff hist +3,716‎ N LDMATRIX ‎ Created page with "{{TAGDEF|LDMATRIX|.TRUE. {{!}} .FALSE. | .FALSE.}} Description: Computes the zero-field splitting (ZFS) matrix. ---- To compute the zero-field-splitting (ZFS) tensor due to spin-spin interactions in a collinear magnetic calculation ({{TAGO|ISPIN|2}}), set: {{TAGBL|LDMATRIX}} = True # sets default {{TAGBL|LHFCALC}} = True ; {{TAGBL|AEXX}}=0.0 The ZFS arises from spin-spin interactions between unpaired electrons in a high-spin state with a total spin <math> S \ge..."

10 February 2025

• 15:4915:49, 10 February 2025 diff hist +271‎ Known issues ‎No edit summary
• 10:5110:51, 10 February 2025 diff hist +266‎ Template:Cite ‎No edit summary

7 February 2025

• 12:3312:33, 7 February 2025 diff hist −4,885‎ Time Evolution ‎ Redirected page to Time-evolution algorithm current Tag: New redirect
• 12:3112:31, 7 February 2025 diff hist −7‎ Time-evolution algorithm ‎No edit summary current
• 12:3012:30, 7 February 2025 diff hist 0‎ m Time-evolution algorithm ‎ Huebsch moved page Construction:Time-evolution to Time-evolution algorithm without leaving a redirect

5 February 2025

• 14:4914:49, 5 February 2025 diff hist 0‎ Practical considerations for transition state finding calculations ‎No edit summary current
• 14:3014:30, 5 February 2025 diff hist 0‎ Time-evolution algorithm ‎ →‎Related tags and articles
• 13:3613:36, 5 February 2025 diff hist +43‎ VASPml library ‎No edit summary
• 11:0711:07, 5 February 2025 diff hist 0‎ Running machine-learned force fields in LAMMPS ‎ →‎Setting up a LAMMPS MD run
• 10:5610:56, 5 February 2025 diff hist +14‎ Installing VASP.6.X.X ‎ →‎Step 4: Test current
• 10:2810:28, 5 February 2025 diff hist +1‎ Electron-phonon interactions from Monte-Carlo sampling ‎ →‎Related tags and articles current