User contributions for Kaltakm

13 June 2024

• 08:5608:56, 13 June 2024 diff hist +69‎ N File:CRPA of SrVO3.zip ‎ Update CRPA tutorial of SrVO3 for vasp-6.4.3 and newer. current
• 08:5008:50, 13 June 2024 diff hist −9‎ CRPA of SrVO3 ‎ →‎CRPA Calculation current
• 08:5008:50, 13 June 2024 diff hist +4‎ CRPA of SrVO3 ‎ →‎CRPA Calculation
• 08:4908:49, 13 June 2024 diff hist −348‎ CRPA of SrVO3 ‎No edit summary

12 June 2024

• 10:5010:50, 12 June 2024 diff hist 0‎ File:SrVO3 GW band.zip ‎ Kaltakm uploaded a new version of File:SrVO3 GW band.zip current
• 10:4410:44, 12 June 2024 diff hist 0‎ Bandstructure of SrVO3 in GW ‎ →‎Download current
• 10:4310:43, 12 June 2024 diff hist +112‎ N File:SrVO3 GW band.zip ‎ Tutorial files for GW bandstructure of SrVO3 in CRPA tutorial step. Upate to vasp-6.4.3 and newer
• 10:1010:10, 12 June 2024 diff hist −6‎ Bandstructure of SrVO3 in GW ‎No edit summary
• 10:0910:09, 12 June 2024 diff hist −4‎ Bandstructure of SrVO3 in GW ‎ →‎Obtain DFT virtual orbitals and long-wave limit
• 09:2809:28, 12 June 2024 diff hist +7‎ Bandstructure of SrVO3 in GW ‎ →‎Density of States
• 09:2709:27, 12 June 2024 diff hist +1‎ Bandstructure of SrVO3 in GW ‎ →‎Bandstructure with wannier90
• 09:2609:26, 12 June 2024 diff hist +221‎ Bandstructure of SrVO3 in GW ‎ →‎Bandstructure with wannier90
• 06:5606:56, 12 June 2024 diff hist +2‎ ACFDT/RPA calculations ‎ →‎K-point convergence: Spline interpolation
• 06:5506:55, 12 June 2024 diff hist +59‎ ACFDT/RPA calculations ‎ →‎K-point convergence: Spline interpolation
• 06:5406:54, 12 June 2024 diff hist 0‎ Construction:ESF SPLINES ‎No edit summary
• 06:5306:53, 12 June 2024 diff hist +39‎ Construction:ESF SPLINES ‎No edit summary
• 06:5106:51, 12 June 2024 diff hist −16‎ ACFDT/RPA calculations ‎ →‎K-point convergence: Spline interpolation

11 June 2024

• 15:2415:24, 11 June 2024 diff hist +122‎ ACFDT/RPA calculations ‎ →‎Related Tags and Sections
• 15:0815:08, 11 June 2024 diff hist +6‎ ACFDT/RPA calculations ‎ →‎K-point convergence: Spline interpolation
• 14:5114:51, 11 June 2024 diff hist −2‎ ACFDT/RPA calculations ‎ →‎K-point convergence: Spline interpolation
• 14:4614:46, 11 June 2024 diff hist −4‎ ACFDT/RPA calculations ‎ →‎K-point convergence: Spline interpolation
• 14:3414:34, 11 June 2024 diff hist +3,169‎ ACFDT/RPA calculations ‎ →‎Possible tests and known issues
• 13:2813:28, 11 June 2024 diff hist −68‎ CRPA of SrVO3 ‎ →‎CRPA Calculation
• 11:1011:10, 11 June 2024 diff hist −2‎ Bandgap of Si in GW ‎ →‎Step 1: a DFT groundstate calculation current
• 10:5810:58, 11 June 2024 diff hist −75‎ CRPA of SrVO3 ‎ →‎CRPA calculation with spacetime Algorithm
• 07:5107:51, 11 June 2024 diff hist +12‎ ACFDT/RPA calculations ‎No edit summary
• 07:5107:51, 11 June 2024 diff hist +6‎ Construction:ESF SPLINES ‎No edit summary
• 07:5007:50, 11 June 2024 diff hist +8‎ Construction:ESF SPLINES ‎No edit summary
• 07:5007:50, 11 June 2024 diff hist +81‎ Construction:ESF SPLINES ‎No edit summary

10 June 2024

• 14:4114:41, 10 June 2024 diff hist +1,233‎ N Construction:ESF NINTER ‎ Created page with "{{TAGDEF|ESF_NINTER|[integer]|15}} Description: {{TAG|ESF_NINTER}} sets the number of interpolation steps for the tricubic spline interpolation in ACFDT/RPA calculations. ---- {{TAG|ESF_NINTER}} sets the number of tricubic interpolation steps in ACFDT/RPA calculations. This tag is used in conjunction with {{TAG|ESF_SPLINES}} and {{TAG|ESF_CONV}}. If {{TAG|ESF_SPLINES}}=T is set the RPA correlation energy is interpolated to finer k-point meshes using a tricubic s..."
• 14:4014:40, 10 June 2024 diff hist +3‎ Construction:ESF CONV ‎No edit summary
• 14:4014:40, 10 June 2024 diff hist +3‎ Construction:ESF SPLINES ‎No edit summary
• 14:3214:32, 10 June 2024 diff hist +4‎ Construction:ESF SPLINES ‎No edit summary
• 14:3114:31, 10 June 2024 diff hist +5‎ Construction:ESF CONV ‎No edit summary
• 14:2514:25, 10 June 2024 diff hist +1,234‎ N Construction:ESF CONV ‎ Created page with "{{TAGDEF|ESF_CONV|[real]|0.01}} Description: {{TAG|ESF_CONV}} sets the convergence criterion for the tricubic spline interpolation in ACFDT(R) calculations. ---- {{TAG|ESF_CONV}} sets the convergence criterion in the tricubic spline interpolation of the RPA correlation energy. This tag is used in conjunction with {{TAG|ESF_SPLINES}} and {{TAG|ESF_NITER}}. If {{TAG|ESF_SPLINES}}=T is set the RPA correlation energy is interpolated to finer k-point meshes using a tricubic..."
• 14:0814:08, 10 June 2024 diff hist −91‎ ACFDT/RPA calculations ‎ →‎Related Tags and Sections Tag: Manual revert
• 14:0714:07, 10 June 2024 diff hist +91‎ ACFDT/RPA calculations ‎ →‎Related Tags and Sections Tag: Reverted
• 14:0314:03, 10 June 2024 diff hist +1,223‎ Construction:ESF SPLINES ‎No edit summary
• 13:5713:57, 10 June 2024 diff hist +176‎ Template:Cite ‎No edit summary
• 12:4312:43, 10 June 2024 diff hist −10‎ ACFDT/RPA calculations ‎No edit summary
• 12:4212:42, 10 June 2024 diff hist +11‎ ACFDT/RPA calculations ‎No edit summary
• 12:2512:25, 10 June 2024 diff hist +774‎ N Construction:ESF SPLINES ‎ Created page with "{{TAGDEF|ESF_SPLINES|.FALSE. {{!}} .TRUE. |.FALSE.}} Description: {{TAG|ESF_SPLINES}} selects k-point interpolation in ACFDT(R) calculations using tri-cubic splines. ---- Interpolates the electronic structure factor in ACFDT/RPA calculations using tri-cubic splines to accelerate k-point convergence of the RPA correlation energy. This feature follows the same idea as in coupled cluster calculations.{{cit..."
• 12:1912:19, 10 June 2024 diff hist +159‎ Template:Cite ‎No edit summary

3 June 2024

• 12:4112:41, 3 June 2024 diff hist +1‎ Bandstructure of Si in GW (VASP2WANNIER90) ‎ →‎Step 3: GW calculation including LWANNIER90 TAG current

23 May 2024

• 14:0614:06, 23 May 2024 diff hist −2‎ IBRION ‎ →‎{{TAG|IBRION}}=3: ionic relaxation (damped molecular dynamics). current

27 February 2024

• 14:0614:06, 27 February 2024 diff hist −3‎ Makefile.include ‎ →‎DFT-D4 (optional)
• 14:0014:00, 27 February 2024 diff hist +616‎ Makefile.include ‎ →‎DFT-D4 (optional)

21 February 2024

• 08:0908:09, 21 February 2024 diff hist +6‎ IALL IN ONE ‎No edit summary current
• 08:0608:06, 21 February 2024 diff hist +1,021‎ N DMFT BASIS ‎ Created page with "{{DISPLAYTITLE:DMFT_BASIS}} {{TAGDEF|DMFT_BASIS|MLWF {{!}} BLOCH {{!}} LOCPROJ}} Description: Specifies which basis is used for Coulomb matrix elements in CRPA calculations. ---- This tag is effective for {{TAG|ALGO}}=CRPA[R] and {{TAG|ALGO}}=2E4W and is ignored otherwise. The tag affects how {{TAG|NTARGET_STATES}} is interpreted. For instance DMFT_BASIS = BLOCH NTARGET_STATES = 1 4 5 8 evaluates the Coulomb matrix elements in the Bloch basis for band 1, 4, 5 and..." current

22 January 2024

• 13:3813:38, 22 January 2024 diff hist +230‎ LFINITE TEMPERATURE ‎No edit summary