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Combined display of all available logs of VASP Wiki. You can narrow down the view by selecting a log type, the username (case-sensitive), or the affected page (also case-sensitive).

• 11:37, 24 April 2023 Huebsch talk contribs created page Ensembles (Redirected page to Category:Ensembles) Tag: New redirect
• 09:54, 24 April 2023 Huebsch talk contribs moved page NHC thermostat to Nose-Hoover-chain thermostat
• 08:05, 24 April 2023 Huebsch talk contribs created page Thermostats (Redirected page to Category:Thermostats) Tag: New redirect
• 07:16, 24 April 2023 Huebsch talk contribs deleted page SPRING V (content before blanking was: "{{DISPLAYTITLE:SPRING_V0}} {{TAGDEF|SPRING_V0|[real (array)]}} Description: The parameter {{TAG|SPRING_V0}} defines the rate at which the position of minimum (<math>\xi_{0\mu}</math>) of the harmonic bias potential of the form: <math> \tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \; </math> is shifted, where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)...")
• 07:45, 22 April 2023 Tbucko talk contribs created page NHC PERIOD (Created page with "{{DISPLAYTITLE:NHC_PERIOD}} {{TAGDEF|NHC_NCHAINS|[real]|40}} The only parameter of the Nose-Hoover chains thermostat {{TAG|NHC_thermostat}} is the time scale (<math>\tau</ma...")
• 07:35, 22 April 2023 Tbucko talk contribs created page NHC NCHAINS (Created page with "{{DISPLAYTITLE:NHC_NCHAINS}} {{TAGDEF|NHC_NCHAINS|[integer]|0}} The flag controls the length of chain in {{TAG|NHC_NCHAINS}} thermostat. Typically, this flag is set to a valu...")
• 11:52, 17 April 2023 Tbucko talk contribs created page NHC thermostat (Created page with "The standard Nose Hoover suffers from well known issues, such as the ergodicity violation in the case of simple harmonic oscillator. As proposed by Martyna and Klein, these pr...")
• 14:42, 14 April 2023 Tbucko talk contribs created page FBIAS D (Created page with "{{DISPLAYTITLE:FBIAS_D}} {{TAGDEF|FBIAS_D|[real (array)]}} Description: The flag {{TAG|FBIAS_D}} defines the parameter <math>D_{\mu}</math>, which controls the slope of the c...")
• 14:38, 14 April 2023 Tbucko talk contribs created page FBIAS A (Created page with "{{DISPLAYTITLE:FBIAS_A}} {{TAGDEF|FBIAS_A|[real (array)]}} Description: The parameter {{TAG|FBIAS_A}} defines the size of step (<math>A_{\mu}</math>) for the Fermi-like step-...")
• 14:35, 14 April 2023 Tbucko talk contribs created page FBIAS R0 (Created page with "{{DISPLAYTITLE:FBIAS_R0}} {{TAGDEF|FBIAS_R0|[real (array)]}} Description: The parameter {{TAG|FBIAS_R0}} defines the half-step position (<math>\xi_{0\mu}</math>) for the Ferm...")
• 09:13, 14 April 2023 Karsai talk contribs deleted page Construction:Best practices for machine-learned force fields (content was: "Using the machine-learning-force-fields method, VASP can construct force fields based on ab-initio simulations. When constructing, testing, re-learning, and applying a force field, many aspects must be carefully considered. Some best practices are listed here, but note that the list is not exhaustive and the method has not yet been applied to...", and the only contributor was "Jona" (talk))
• 09:12, 14 April 2023 Karsai talk contribs deleted page Construction:ML MODE (content was: "{{DISPLAYTITLE:ML_MODE}} {{TAGDEF|ML_MODE|[string]|NONE}} Description: String-based tag selecting operation mode for machine learning force fields. {{NB|mind|This tag is only available as of VASP.6.4.0.}} ---- This tag acts as a "super tag" and selects the operation mode by selecting the defaults for all other tags. Every tag that is affected by this "super tag" can be overwritt...", and the only contributor was "Karsai" (talk))
• 09:11, 14 April 2023 Karsai talk contribs deleted page Construction:ML MB (content was: "{{DISPLAYTITLE:ML_MB}} {{TAGDEF|ML_MB|[integer]|see below}} Description: This tag sets the maximum number of local reference configurations (i.e. basis functions in the kernel) in the machine learning force field method. ---- The defaults for {{TAG|ML_MB}} are different for each different {{TAG|ML_MODE}} setting. Here are the defaults for each mode: *{{TAG|ML_MODE}}='TRAIN': **...", and the only contributor was "Karsai" (talk))
• 09:10, 14 April 2023 Karsai talk contribs deleted page Construction:ML ICRITERIA (content was: "{{DISPLAYTITLE:ML_ICRITERIA}} {{TAGDEF|ML_ICRITERIA|[integer]}} {{DEF|ML_ICRITERIA|3|for {{TAG|ML_MODE}} {{=}} SELECT|1|else}} Description: Decides whether ({{TAG|ML_ICRITERIA}}>0) or how the Bayesian error threshold ({{TAG|ML_CTIFOR}}) is updated within the machine learning force field method. {{TAG|ML_CTIFOR}} determines whether a first-principles calculation is performed. ---- The use of this tag in combination with the learning algorithms is described here: Machine lear...")
• 08:31, 11 April 2023 Tbucko talk contribs created page SPRING V0 (Created page with "{{DISPLAYTITLE:SPRING_V0}} {{TAGDEF|SPRING_V0|[real (array)]}} Description: The parameter {{TAG|SPRING_V0}} defines the rate at which the position of minimum (<math>\xi_{0\mu...")
• 08:11, 11 April 2023 Tbucko talk contribs created page SPRING V (Created page with "{{DISPLAYTITLE:SPRING_V}} {{TAGDEF|SPRING_V|[real (array)]}} Description: The parameter {{TAG|SPRING_V}} defines the rate at which the position of minimum (<math>\xi_{0\mu}</...")
• 08:05, 11 April 2023 Tbucko talk contribs created page SPRING R0 (Created page with "{{DISPLAYTITLE:SPRING_R0}} {{TAGDEF|SPRING_R0|[real (array)]}} Description: The parameter {{TAG|SPRING_R0}} defines position of minimum (<math>\xi_{0\mu}</math>) for the harm...")
• 07:53, 11 April 2023 Tbucko talk contribs created page SPRING K (Created page with "The parameter SPRING_K defines force constants <math>\kappa_{\mu}</math> for the harmonic bias of the following form: <math> \tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M...")
• 11:41, 6 April 2023 Tbucko talk contribs created page File:Bias potentials.png
• 11:41, 6 April 2023 Tbucko talk contribs uploaded File:Bias potentials.png
• 13:34, 3 April 2023 Jona talk contribs created page Construction:ML ICRITERIA (Created page with "{{DISPLAYTITLE:ML_ICRITERIA}} {{TAGDEF|ML_ICRITERIA|[integer]}} {{DEF|ML_ICRITERIA|0|for {{TAG|ML_MODE}} {{=}} SELECT|1|else}} {{TAGDEF|ML_ICRITERIA|[integer]|1}} Descriptio...")
• 11:12, 31 March 2023 Karsai talk contribs created page Construction:ML MB (Created page with "{{DISPLAYTITLE:ML_MB}} {{TAGDEF|ML_MB|[integer]|1500}} Description: This tag sets the maximum number of local reference configurations (i.e. basis functions in the kernel) in...")
• 08:44, 29 March 2023 Singraber talk contribs created page Construction:Machine learning force field calculations: Basics (Copy from Basics page)
• 20:12, 28 March 2023 Karsai talk contribs created page Construction:ML MODE (Created page with "{{DISPLAYTITLE:ML_MODE}} {{TAGDEF|ML_MODE|[string]|NONE}} Description: String based tag selecting operation mode for machine learning force fields. {{NB|warning|The descripti...")
• 14:08, 28 March 2023 Jona talk contribs created page Construction:Best practices for machine-learned force fields (Created page with "Using the machine-learning–force-fields method, VASP can construct force fields based on ab-initio simulations. There are many asp...")
• 19:01, 16 March 2023 Miranda.henrique talk contribs created page 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...")
• 10:25, 15 March 2023 User account Wolloch talk contribs was created by Vaspmaster talk contribs
• 14:28, 20 February 2023 Schlipf talk contribs moved page VASP Wiki:EFERMI to EFERMI
• 14:27, 20 February 2023 Schlipf talk contribs moved page Construction:EFERMI to Vaspwiki:EFERMI
• 13:47, 16 February 2023 Gilles talk contribs created page LVGVAPPL (Created page with "{{TAGDEF|LVGVAPPL|.TRUE. {{!}} .FALSE. | .FALSE.}} Description: {{TAG|LVGVAPPL}} determines whether the ''vGv'' orbital magnetic susceptibility is applied in the calculation...")
• 12:56, 16 February 2023 Gilles talk contribs created page LVGVCALC (Created page with "{{TAGDEF|LVGVCALC|.TRUE. {{!}} .FALSE. | .TRUE.}} WARNING: under construction. Description: {{TAG|LVGVCALC}} calculates the two-center contributions to the chemical shift t...")
• 15:26, 15 February 2023 Ftran talk contribs created page ALDAX (Created page with "{{TAGDEF|ALDAX|[real]|1.0-{{TAG|AEXX}} if {{TAG|LHFCALC}}{{=}}.TRUE. or 1.0 if {{TAG|LHFCALC}}{{=}}.FALSE.}} Description: {{TAG|ALDAX}} is a parameter that multiplies the LDA...")
• 14:23, 15 February 2023 Ftran talk contribs created page AMGGAC (Created page with "{{TAGDEF|AMGGAC|[real]|1.0 - {{TAG|AEXX}} if LHFCALC=.TRUE}} Description: {{TAG|AMGGAX}} specifies the fraction of meta-GGA exchange in a Hartree-Fock/meta-GGA hybrid functio...")
• 12:29, 15 February 2023 Ftran talk contribs created page AMGGAX (Created page with "{{TAGDEF|AMGGAX|[real]|1.0-{{TAG|AEXX}}}} Description: {{TAG|AMGGAX}} specifies the fraction of meta-GGA exchange in a Hartree-Fock/meta-GGA hybrid functional type calculatio...")
• 10:18, 15 February 2023 Ftran talk contribs created page RSMBJ (Created page with "{{TAGDEF|RSMBJ|[real]|7}} Description: sets the <math>r_{s}^{\mathrm{th}}</math> parameter (in bohr) in the LMBJ potential. ---- See the description of the {{TAG|METAGGA}} ta...")
• 10:15, 15 February 2023 Ftran talk contribs created page SMBJ (Created page with "{{TAGDEF|SMBJB|[real]|2}} Description: sets the <math>\sigma</math> parameter in the LMBJ potential. ---- See the description of the {{TAG|METAGGA}} tag. == Related tags and...")
• 08:08, 15 February 2023 Ftran talk contribs created page CMBJE (Created page with "{{TAGDEF|CMBJE|[real]|0.5}} Description: sets the <math>\alpha</math> parameter in the MBJ potential. ---- See the description of the {{TAG|METAGGA}} tag. == Related tags an...")
• 16:32, 14 February 2023 Ftran talk contribs created page LSPIN VDW (Created page with "{{DISPLAYTITLE:LSPIN_VDW}} {{TAGDEF|LSPIN_VDW|[logical]|.FALSE.}} Description: {{TAG|LSPIN_VDW}}=.TRUE. switches on the use of the {{cite|Thonhauser:prl:2015}} ---- For LDA...")
• 15:12, 14 February 2023 Ftran talk contribs created page IVDW NL (Created page with "{{DISPLAYTITLE:IVDW_VDW}} {{TAGDEF|IVDW_NL|[integer]|0}} Description: {{TAG|LUSE_VDW}}=.TRUE. switches on the use of a nonlocal vdW-DF functional. These functionals depend on...")
• 15:06, 1 February 2023 Ftran talk contribs created page DFT-ulg (Created page with "In the DFT-ulg method of Grimme{{cite|grimme:jcc:06}}, the correction term takes the form: :<math>E_{\mathrm{disp}} = -\frac{1}{2} \sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \...")
• 12:10, 1 February 2023 Ftran talk contribs uploaded a new version of File:Si HSE band.tgz
• 08:17, 9 January 2023 Karsai talk contribs created page ML MODE (Created page with "{{DISPLAYTITLE:ML_MODE}} {{TAGDEF|ML_MODE|[string]|NONE}} == Related tags and articles == {{TAG|ML_LMLFF}}, {{TAG|ML_ISTART}}, {{TAG|ML_LFAST}}, {{TAG|ML_IERR}}, {{TAG|ML_OUT...")
• 13:47, 7 December 2022 Karsai talk contribs created page ML LERR (Created page with "{{DISPLAYTITLE:ML_LERR}} {{TAGDEF|ML_LERR|[logical]|.TRUE.}} Description: Decides whether the Bayesian error estimates are calculated and written out or not. ---- If the Baye...")
• 10:22, 7 December 2022 Tbucko talk contribs created page IRC calculations (Created page with "The potential energy profiles along intrinsic reaction coordinate (IRC) can be computed via damped velocity Verlet algorithm of Hratchian and Schlegel. Experienced users c...")
• 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)