All public logs

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).

09:28, 21 September 2023 Huebsch talk contribs uploaded File:Saxis-angles.png
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")
08:26, 10 September 2023 Tbucko talk contribs created page CSVR PERIOD (Created page with "{{DISPLAYTITLE:CSVR_PERIOD}} {{TAGDEF|CSVR_NCHAINS|[real]|40}} Description: Time scale of the CSVR thermostat in terms of the number of MD steps. ----...") Tag: Visual edit: Switched
07:55, 9 September 2023 Tbucko talk contribs created page CSVR thermostat (Created page with "One popular strategy to control temperature in NVT MD is to rescale atomic velocities at a certain predefined frequency by some factor in such a way that the total kinetic ene...")
10:34, 10 August 2023 Karsai talk contribs deleted page Construction:ISIF (content was: "{{TAGDEF|ISIF|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4 {{!}} 5 {{!}} 6 {{!}} 7}} {{DEF|ISIF|0|for {{TAG|IBRION}}{{=}}0 (molecular dynamics) or {{TAG|LHFCALC}}{{=}}.TRUE.|2|else}} Description: {{TAG|ISIF}} determines whether the stress tensor is calculated and which principal degrees-of-freedom are allowed to change in relaxation and molecular dynamics runs. ---- {{TAG|ISIF}} determines whet...", and the only contributor was "Jona" (talk))
09:35, 10 August 2023 Jona talk contribs created page Construction:ISIF (Created page with "{{TAGDEF|ISIF|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4 {{!}} 5 {{!}} 6 {{!}} 7}} {{DEF|ISIF|0|for {{TAG|IBRION}}{{=}}0 (molecular dynamics) or {{TAG|LHFCALC}}{{=}}.TRUE.|2|else}} De...")
10:23, 10 July 2023 Karsai 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. When constructing, t...")
15:34, 3 July 2023 Karsai talk contribs moved page Construction:Machine learning force field: Theory to Machine learning force field: Theory
15:34, 3 July 2023 Karsai talk contribs deleted page Machine learning force field: Theory (content was: "Here we present the theory for on-the-fly machine learning force fields. The theory will be presented in a very condensed manner and for a more detailed description of the methods, we refer the readers to Refs. {{cite|jinnouchi:prl:2019}}, {{cite|jinnouchi2:arx:2019}} and {{cite|jinnouchi:jcm:20}}. == Introduction == Molecular dynamics is one of the most important methods for th...", and the only contributor was "Karsai" (talk))
12:52, 16 June 2023 Karsai talk contribs created page Construction:Machine learning force field: Theory (Created page with "Here we present the theory for on-the-fly machine learning force fields. The theory will be presented in a very condensed manner and for a more detailed description of the met...")
13:32, 17 May 2023 Tbucko talk contribs created page NHC NS (Created page with "{DISPLAYTITLE:NHC_NS}} {{TAGDEF|NHC_NS|[integer]|1|3|7}} Description: The number of subdivisions of each RESPA step used in the integration step used in propagation of thermo...")
13:25, 17 May 2023 Tbucko talk contribs created page NHC NRESPA (Created page with "{{DISPLAYTITLE:NHC_NRESPA}} {{TAGDEF|NHC_NRESPA|[integer]|1}} Description: The number of subdivisions of the integration step used in propagation of thermostat variables in [...") Tag: Visual edit: Switched
20:49, 12 May 2023 Schlipf talk contribs created page Template:SNIPPET (Created page with "<includeonly><div class="snippet"> {{{1}}} {{{2}}} </div></includeonly><noinclude> == Example == {{SNIPPET| running on 8 total cores distrk: each k-point on 8 cores,...")
20:47, 12 May 2023 Schlipf talk contribs created page Template:Stdout (Created page with ":{| cellpadding="5" cellspacing="0" border="1" |N|| iteration count |- |E|| total energy |- |dE|| change of total energy |- |d eps|| change of the eigenvalues (fixed potentia...")
14:01, 5 May 2023 Huebsch talk contribs moved page Construction:Machine learning force field calculations: Basics to Machine learning force field calculations: Basics without leaving a redirect
14:01, 5 May 2023 Huebsch talk contribs deleted page Machine learning force field calculations: Basics (Deleted to make way for move from "Construction:Machine learning force field calculations: Basics")
13:06, 3 May 2023 Huebsch talk contribs created page Ensemble (Redirected page to Category:Ensembles) Tag: New redirect
13:04, 3 May 2023 Huebsch talk contribs moved page Construction:Category:Ensembles to Category:Ensembles without leaving a redirect
13:04, 3 May 2023 Huebsch talk contribs deleted page Category:Ensembles (Deleted to make way for move from "Construction:Category:Ensembles")
09:03, 28 April 2023 Karsai talk contribs deleted page Construction:ML MCONF (content before blanking was: "{{DISPLAYTITLE:ML_MCONF}} {{TAGDEF|ML_MCONF|[integer]|see below}} Description: This tag sets the maximum number of structures stored in memory that are used for training in the machine learning force field method. ---- The defaults for {{TAG|ML_MCONF}} are different for each different {{TAG|ML_MODE}} setting. Here are the defaults for each mode: *{{TAG|ML_MODE}}='TRAIN': **No {{TAG|ML_AB}} present (learning from scratch): <math>\quad</math> min(1500, max(1,{{T...")
16:41, 27 April 2023 Karsai talk contribs created page Construction:ML MCONF (Created page with "{{DISPLAYTITLE:ML_MCONF}} {{TAGDEF|ML_MCONF|[integer]|1500}} Description: This tag sets the maximum number of structures stored in memory which are used for training in the m...")
11:40, 24 April 2023 Huebsch talk contribs moved page Construction:NVT ensemble to NVT ensemble without leaving a redirect
11:40, 24 April 2023 Huebsch talk contribs deleted page NVT ensemble (Deleted to make way for move from "Construction:NVT ensemble")
11:40, 24 April 2023 Huebsch talk contribs moved page Construction:NVE ensemble to NVE ensemble without leaving a redirect
11:40, 24 April 2023 Huebsch talk contribs deleted page NVE ensemble (Deleted to make way for move from "Construction:NVE ensemble")
11:39, 24 April 2023 Huebsch talk contribs moved page Construction:NpT ensemble to NpT ensemble without leaving a redirect
11:39, 24 April 2023 Huebsch talk contribs deleted page NpT ensemble (Deleted to make way for move from "Construction:NpT ensemble")
11:38, 24 April 2023 Huebsch talk contribs moved page Construction:NpH ensemble to NpH ensemble without leaving a redirect
11:38, 24 April 2023 Huebsch talk contribs deleted page NpH ensemble (Deleted to make way for move from "Construction:NpH ensemble")
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...")