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17:03, 27 March 2025 Kaltakm talk contribs created page UIJKL (Created page with "This file stores the effectively screened Coulomb integrals ::<math> U_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}' w_{i}^{*\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) U({\bf r},{\bf r}',\omega) w_{k}^{*\sigma'}({\bf r}) w_{l}^{\sigma'}({\bf r}) </math> The format is as follows: # U_ijkl = [ij,R|kl,0] # I J K L RE(V_IJKL) IM(V_IJKL) 1 1 1 1 4.3457689208 0.0000000000 2 1 1 1 0.00000213...")
16:42, 27 March 2025 Kaltakm talk contribs created page VIJKL (Created page with "This file stores the Coulomb integrals ::<math> V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}' \frac{ w_{i}^{*\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) w_{k}^{*\sigma'}({\bf r}) w_{l}^{\sigma'}({\bf r})}{|{\bf r}-{\bf r}'|} </math> The format is as follows: # V_ijkl = [ij,R|kl,0] # I J K L RE(V_IJKL) IM(V_IJKL) 1 1 1 1 14.4576272582 0.0000000000 2 1 1 1 0.0000010313 0.00000310...")
15:33, 27 March 2025 Kaltakm talk contribs created page LDOWNSAMPLE (Created page with "{{DISPLAYTITLE:LDOWNSAMPLE}} {{TAGDEF|LDOWNSAMPLE|[logical]|.FALSE.}} Description: {{TAG|LDOWNSAMPLE}} selects a sub-grid of k-points defined in {{FILE|KPOINTS}} from {{FILE|WAVECAR}}. ---- If {{TAG|LDOWNSAPMLE}} is present, VASP selects a sub-grid of k-points defined in {{FILE|KPOINTS}} and found in {{FILE|WAVECAR}}. This option is automatically selected for cRPA calculations, but can be used for other computational...")
15:17, 27 March 2025 Kaltakm talk contribs uploaded a new version of File:CRPA of SrVO3.zip (updates related to vasp.6.5.2)
15:00, 27 March 2025 Kaltakm talk contribs created page File:SrVO3 U omega acont.png (Effectively screened Coulomb interaction (one-site) of SrVO3 evaluated in minimal Wannier basis using 3 t2g states centered on V. The real-frequency dependence has been obtained from 24 imaginary (compressed) Matsubara points evaluated using the euclidean GW implementation.)
15:00, 27 March 2025 Kaltakm talk contribs uploaded File:SrVO3 U omega acont.png (Effectively screened Coulomb interaction (one-site) of SrVO3 evaluated in minimal Wannier basis using 3 t2g states centered on V. The real-frequency dependence has been obtained from 24 imaginary (compressed) Matsubara points evaluated using the euclidean GW implementation.)
16:04, 26 March 2025 Kaltakm talk contribs created page URijkl (Created page with "This file stores the effectively screened off-centre Coulomb integrals ::<math> U_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}' w_{i}^{*\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) U({\bf r},{\bf r}',\omega) w_{k}^{*\sigma'}({\bf r}+{\bf R}) w_{l}^{\sigma'}({\bf r}+{\bf R}) </math> The format is as follows: # U_ijkl = [ij,R|kl,0] # I J K L RE(V_IJKL) IM(V_IJKL) # R: 1 0.000000 0.000000 0.000000 1 1 1 1 1...")
16:02, 26 March 2025 Kaltakm talk contribs created page VRijkl (Created page with "This file stores the off-centre Coulomb integrals ::<math> V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}' \frac{ w_{i}^{*\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) w_{k}^{*\sigma'}({\bf r}+{\bf R}) w_{l}^{\sigma'}({\bf r}+{\bf R})}{|{\bf r}-{\bf r}'|} </math> The format is as follows: # V_ijkl = [ij,R|kl,0] # I J K L RE(V_IJKL) IM(V_IJKL) # R: 1 0.000000 0.000000 0.000000 1 1 1 1 14.4576272582...")
15:03, 25 March 2025 Kaltakm talk contribs created page Construction:LSCRPA (Created page with "{{TAGDEF|LSCRPA|[logical]|.FALSE.}} Description: {{TAG|LSCRPA}} selects the spectral cRPA method. ---- Selects the spectral cRPA method where following screening effects are subtracted from the full RPA polarizability ::<math>\tilde \chi^\sigma_{{\bf G,G}'}({\bf q},i\omega)\approx \frac 1{N_k}\sum_{nn'{\bf k}} \frac{ f_{n\bf k}-f_{n'\bf k-q} }{ \epsilon_{n{\bf k}} - \epsilon_{n'\bf k-q} - i \ome...")
14:38, 25 March 2025 Kaltakm talk contribs created page MSDGW SEED (Created page with "{{TAGDEF|MSDGW_SEED|[integer]|2}} Description: Seed for pseudo orbitals used by mixed stochastic-deterministic compression algorithm.{{cite|altman:prl:2024}} ---- When set in combination with {{TAG|MSDGW_F}}, {{TAG|MSDGW_SEED}} changes the random phases of the stochastic orbitals determined by the compression algorithm. {{TAG|MSDGW_NXI}} stochastic orbitals <math>\lbrace |\xi_1\rangle, \cdots,|\xi_{N_\xi}\rangle \rbrace </math> are determined from the original orbitals...")
14:13, 25 March 2025 Kaltakm talk contribs moved page Construction:MSDGW NP to MSDGW NP without leaving a redirect
14:13, 25 March 2025 Kaltakm talk contribs moved page Construction:MSDGW NXI to MSDGW NXI without leaving a redirect
14:11, 25 March 2025 Kaltakm talk contribs moved page Construction:MSDGW F to MSDGW F (Publication)
12:58, 18 February 2025 Kaltakm talk contribs created page Construction:MSDGW NP (Created page with "{{TAGDEF|MSDGW_NP|[integer]|2*max(NELECT/2+NIONS/2,NELECT*0.6)}} Description: Number of protected bands in mixed stochastic-deterministic compression algorithm.{{cite|altman:prl:2024}} ---- {{TAG|MSDGW_NP}} determines how many bands are protected by the mixed stochastic-deterministic compression of unoccupied bands. Bands beyond {{TAG|MSDGW_NP}} are compressed. This tag is set in combination with {{TAG|MSDGW_F}}, the constant energy ratio <math>F</math> of the compressi...")
12:36, 18 February 2025 Kaltakm talk contribs created page Construction:MSDGW NXI (Created page with "{{TAGDEF|MSDGW_NXI|[integer]|2}} Description: Number of pseudo orbitals per compressed energy of mixed stochastic-deterministic compression algorithm.{{cite|altman:prl:2024}} ---- {{TAG|MSDGW_NXI}} sets the number of stochastic orbitals per energy in the unprotected space beyond band {{TAG|MSDGW_NP}}. This tag is set in combination with {{TAG|MSDGW_F}}, the constant energy ratio <math>F</math> of the compression algorithm. If a positive value of {{TAG|MSDGW_F}} is found...")
11:26, 18 February 2025 Kaltakm talk contribs created page Construction:MSDGW F (Created page with "{{TAGDEF|MSDGW_F|[real]|-1}} Description: A positive value of {{TAG|MSDGW_F}} triggers the mixed stochastic-deterministic compression algorithm of Altman and co-workers.{{cite|altman:prl:2024}} ---- {{TAG|MSDGW_F}} is the constant energy ratio <math>F</math> of the compression algorithm. If set to a positive value, energies beyond the protected space defined by {{TAG|MSDGW_NP}} are subdivided into energy bins of width <math>\Delta E_i</math> and replaced by other energi...")
14:09, 18 December 2024 Kaltakm talk contribs moved page Construction:ESF NINTER to ESF NINTER
14:09, 18 December 2024 Kaltakm talk contribs moved page Construction:ESF SPLINES to ESF SPLINES
14:08, 18 December 2024 Kaltakm talk contribs moved page Construction:ESF CONV to ESF CONV
08:56, 13 June 2024 Kaltakm talk contribs created page File:CRPA of SrVO3.zip (Update CRPA tutorial of SrVO3 for vasp-6.4.3 and newer.)
08:56, 13 June 2024 Kaltakm talk contribs uploaded File:CRPA of SrVO3.zip (Update CRPA tutorial of SrVO3 for vasp-6.4.3 and newer.)
08:56, 13 June 2024 Kaltakm talk contribs deleted page File:CRPA of SrVO3.tgz (replaced by zip file as of vasp-6.4.3)
10:50, 12 June 2024 Kaltakm talk contribs uploaded a new version of File:SrVO3 GW band.zip (fix currupted file)
10:43, 12 June 2024 Kaltakm talk contribs created page File:SrVO3 GW band.zip (Tutorial files for GW bandstructure of SrVO3 in CRPA tutorial step. Upate to vasp-6.4.3 and newer)
10:43, 12 June 2024 Kaltakm talk contribs uploaded File:SrVO3 GW band.zip (Tutorial files for GW bandstructure of SrVO3 in CRPA tutorial step. Upate to vasp-6.4.3 and newer)
10:40, 12 June 2024 Kaltakm talk contribs deleted page File:SrVO3 GW band.tgz (wrong MIME type cannot upgrade to vasp-6.5.0 tutorial files)
14:41, 10 June 2024 Kaltakm talk contribs deleted page Construction:ESF NITER (moved to ESF_NINTER)
14:41, 10 June 2024 Kaltakm talk contribs created page 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...")
14:29, 10 June 2024 Kaltakm talk contribs created page Construction:ESF NITER (Created page with "{{TAGDEF|ESF_NITER|[integer]|15}} Description: {{TAG|ESF_NITER}} sets the number of interpolation steps for the tricubic spline interpolation in ACFDT(R) calculations. ---- {{TAG|ESF_NITER}} 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 spline interp...")
14:25, 10 June 2024 Kaltakm talk contribs created page 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...")
12:25, 10 June 2024 Kaltakm talk contribs created page 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...")
08:08, 21 February 2024 Kaltakm talk contribs deleted page Construction:DMFT BASIS (content was: "{{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 8. In...")
08:06, 21 February 2024 Kaltakm talk contribs created page 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...")
13:22, 19 January 2024 Kaltakm talk contribs deleted page Construction:Singles correlation energy (content was: "== Singles correlation energy == ---- Category:Many-body perturbation theory Category:Theory Category:VASP6 Category:Low-scaling GW and RPA Category:GW", and the only contributor was "Kaltakm" (talk))
09:44, 29 September 2023 Kaltakm talk contribs deleted page Contstruction:LSINGLES (content was: "{{TAGDEF|LSINGLES|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: calculate singles contribution to correlation energy using GW algorithms.{{cite|klimes:jcp:143}} ---- This tag can be used to calculate the singles contributions to the correlation energy that can be represented by following Feynman (time-ordered) diagrams:{{cite|kaltak:thesis2015}}{{cite|klimes:jcp:143}} File:S...", and the only contributor was "Kaltakm" (talk))
09:44, 29 September 2023 Kaltakm talk contribs created page Construction:LSINGLES (Created page with "{{TAGDEF|LSINGLES|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: calculate singles contribution to correlation energy using GW algorithms.{{cite|klimes:jcp:143}} ---- This tag c...")
07:24, 21 September 2023 Kaltakm talk contribs created page File:SinglesDiagrams.png (Feynman Diagrams of Singles contribution to the correlation energy.)
07:24, 21 September 2023 Kaltakm talk contribs uploaded File:SinglesDiagrams.png (Feynman Diagrams of Singles contribution to the correlation energy.)
12:31, 20 September 2023 Kaltakm talk contribs created page Contstruction:LSINGLES (Created page with "{{TAGDEF|LSINGLES|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: calculate singles contribution to correlation energy using GW algorithms.{{cite|klimes:jcp:143}} ---- This tag c...")
11:12, 20 September 2023 Kaltakm talk contribs created page Construction:Singles correlation energy (Created page with "== Singles correlation energy == ---- Category:Many-body perturbation theory Category:Theory Category:VASP6 Category:Low-scaling GW and RPA Category:GW")
14:48, 23 November 2022 Kaltakm talk contribs deleted page Construction:NBANDS WAVE (published)
14:47, 23 November 2022 Kaltakm talk contribs deleted page Construction:NOMEGA DUMP (published)
14:47, 23 November 2022 Kaltakm talk contribs created page NOMEGA DUMP (Created page with "{{TAGDEF|NOMEGA_DUMP|[integer]}} {{DEF|NOMEGA_DUMP|-1|}} {{NB| warning | Available as of version 6.3.2.}} Description: {{TAG|NOMEGA_DUMP}} selects the imaginary frequency poin...")
14:46, 23 November 2022 Kaltakm talk contribs deleted page Construction:LALL IN ONE (published)
14:46, 23 November 2022 Kaltakm talk contribs deleted page Construction:IALL IN ONE (published)
14:46, 23 November 2022 Kaltakm talk contribs deleted page Construction:NBANDSEXACT (published)
14:45, 23 November 2022 Kaltakm talk contribs created page NBANDS WAVE (Created page with "{{TAGDEF|NBANDS_WAVE|[integer]}} {{DEF|NBANDS_WAVE |{{TAG|NBANDSGW}} |for {{TAG|LALL_IN_ONE}}{{=}}.TRUE. and {{TAG|NBANDS}}<1 |{{TAG|NBANDS}} |for {{TAG|LALL_IN_ONE}}{{...")
14:44, 23 November 2022 Kaltakm talk contribs created page IALL IN ONE (Created page with "{{TAGDEF|IALL_IN_ONE|[integer]}} {{DEF|IALL_IN_ONE|1|for {{TAG|LALL_IN_ONE}}{{=}}.TRUE. or {{TAG|NBANDS}}<0|-1|for {{TAG|LALL_IN_ONE}}{{=}}.FALSE.}} Description: {{TAG|IALL_I...")
14:44, 23 November 2022 Kaltakm talk contribs created page LALL IN ONE (Created page with "{{TAGDEF|LALL_IN_ONE|.FALSE. {{!}} .TRUE.}} {{DEF|LALL_IN_ONE |.FALSE.|for {{TAG|NBANDS}}>0 |.TRUE.|for {{TAG|NBANDS}}<0 }} Description: {{TAG|LALL_IN_ONE}}=.TRUE. enables th...")
14:42, 23 November 2022 Kaltakm talk contribs created page NBANDSEXACT (Created page with "{{TAGDEF|NBANDSEXACT|[integer]}} {{DEF|NBANDSEXACT|-1|for {{TAG|LALL_IN_ONE}}{{=}}.FALSE.|maximum number of plane waves|for {{TAG|LALL_IN_ONE}}{{=}}.TRUE.}} Description: {{TA...")