Deletion log

Below is a list of the most recent deletions.

13:22, 24 January 2025 Karsai talk contribs deleted page Construction:Memory requirement for machine-learned force fields (content was: "The machine learning code is parallelized using MPI. It is most efficient if scaLAPACK is used since storing (and working on) large matrices, in particular the design matrix, will then be distributed over the MPI ranks. However, a LAPACK-only version exists as well. In the latter case, only a few matrices are stored in a distributed fashion, so due to the high memory demand, the...", and the only contributor was "Karsai" (talk))
14:42, 18 December 2024 Karsai talk contribs deleted page Construction:ML ICRITERIA (content was: "{{DISPLAYTITLE:ML_ICRITERIA}} {{TAGDEF|ML_ICRITERIA|[integer]}} {{DEF|ML_ICRITERIA|3|if {{TAG|ML_MODE}} {{=}} SELECT and {{TAG|ML_CALGO}} {{=}} 1|1| if {{TAG|ML_MODE}} !{{=}} SELECT and {{TAG|ML_CALGO}} {{=}} 1|0|if {{TAG|ML_CALGO}}{{=}} 0 }} Description: Decides how the error threshold ({{TAG|ML_CTIFOR}}) is updated within the machine learning force field method. {{TAG|ML_CTIF...", and the only contributor was "Karsai" (talk))
14:41, 18 December 2024 Karsai talk contribs deleted page Construction:ML CTIFOR (content was: "{{DISPLAYTITLE:ML_CTIFOR}} {{DEF|ML_CTIFOR|0.002|if {{TAG|ML_CALGO}} {{=}} 0|0.02|if {{TAG|ML_CALGO}} {{=}} 1}} Description: This flag sets the threshold for the error estimation in the machine learning force field method. ---- The use of this tag in combination with the learning algorithms is described here: Machine learning force field calculations: Basics#Sampling of traini...", and the only contributor was "Karsai" (talk))
14:39, 18 December 2024 Karsai talk contribs deleted page Construction:ML CALGO (content was: "{{DISPLAYTITLE:ML_CALGO}} {{TAGDEF|ML_CALGO|[integer]|0}} Description: Chooses error estimation type for on-the-fly training or reselection of local referenc configurations. ---- This tag chooes which algorithm is employed for the error estimation in {{TAG|ML_MODE}}=''TRAIN'' or ''SELECT''. The following two choices are available: *{{TAG|ML_CALGO}}=0: Bayesian error estimation....", and the only contributor was "Karsai" (talk))
14:39, 18 December 2024 Karsai talk contribs deleted page Construction:ML IERR (content was: "{{DISPLAYTITLE:ML_IERR}} {{TAGDEF|ML_IERR|[integer]|0}} Description: Calculation and output frequency of error estimates for {{TAG|ML_MODE}}=''RUN'' computations. ---- This tag sets the interval in units of molecular-dynamics steps at which the error estimates are written to the {{TAG|ML_LOGFILE}}. The error estimate is computed by utilizing the spilling factor if a refit with {{TAG|ML_MODE}}=''REFIT'' was done. The Ma...")
14:34, 18 December 2024 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 appli...", and the only contributor was "Karsai" (talk))
14:11, 18 December 2024 Huebsch talk contribs deleted page Construction:LPARDH5 (content was: "{{TAGDEF|LPARDH5|[logical]|.FALSE.}} Description: {{TAG|LPARDH5}} determines whether the partial charges are written to {{FILE|PARCHG}} or {{FILE|vaspout.h5}}. {{NB|mind|This tag is only available as of VASP.6.5.0.}} ---- Partial charges can be calculated as a postprocessing step when {{TAG|LPARD}} = .TRUE.. The output is written to one or...", and the only contributor was "Wolloch" (talk))
13:13, 18 December 2024 Huebsch talk contribs deleted page Category:Electron-phonon interactions (Deleted to make way for move from "Construction:Category:Electron-phonon interactions")
10:59, 18 December 2024 Jona talk contribs deleted page Construction:Müller-Plathe method (content was: "The thermal conductivity <math>\lambda</math> can be obtained by Fourier's law <math> \mathbf{J} = -\lambda \nabla T </math>, where <math>\mathbf{J}</math> is the heat-flux vector and <math> \nabla T=\partial T/\partial \mathbf{a}_i</math> is the temperature gradient. In reverse nonequilibrium molecular dynamics proposed by Müller-Plathe{{Cite|mueller-plathe:jcp:1997}}, a temperature gradient (<math>\partial T/\partial \mathbf{a}_i </math>) along selected lattice axis <math...")
10:59, 18 December 2024 Jona talk contribs deleted page Construction:FMP DIRECTION (content was: "{{DISPLAYTITLE:FMP_DIRECTION}} {{TAGDEF|FMP_DIRECTION|1 {{!}} 2 {{!}} 3 | 3}} Description: Index of the lattice vector <math>\mathbf{a}_i</math> along which the temperature gradient is created in the (Müller-Plathe method). ----- {{TAG|FMP_DIRECTION}} defines the index of the lattice vector <math>\mathbf{a}_i</math> along which the gradient <math>\partial T/\partial \mathbf{a}_i </math> is created during the reverse nonequilibrium molecular-dynamics run using the Mül...")
10:58, 18 December 2024 Jona talk contribs deleted page Construction:FMP PERIOD (content was: "{{DISPLAYTITLE:FMP_PERIOD}} {{TAGDEF|FMP_PERIOD|integer | 10}} Description: Number of time steps between two swapping events in the Müller-Plathe method. ----- This tag defines how many MD steps are done between two consecutive velocity-swapping events. The period is counted in MD steps and not in simulation time. {{NB|mind|This tag will only be available from VASP 6.4.4}} == Related tags and articles == Müller-Plathe method, {{TAG|FMP_ACTIVE}}, {{TAG|FMP_DIRECTION...")
10:57, 18 December 2024 Jona talk contribs deleted page Construction:FMP SNUMBER (content was: "{{DISPLAYTITLE:FMP_SNUMBER}} {{TAGDEF|FMP_SNUMBER|integer | 10}} Description: Number of slabs perpendicular to the temperature gradient in the Müller-Plathe method. ----- {{TAG|FMP_SNUMBER}} defines the number of slabs perpendicular to the lattice vector <math>\mathbf{a}_i</math> along which the gradient <math>\partial T/\partial \mathbf{a}_i </math> is created during the reverse nonequilibrium molecular dynamics run using the Müller-Plathe method. {{NB|mind|This t...")
10:57, 18 December 2024 Jona talk contribs deleted page Construction:FMP SWAPNUM (content was: "{{DISPLAYTITLE:FMP_SWAPNUM}} {{TAGDEF|FMP_SWAPNUM|integer | 1}} Description: Number of pairs that are exchanged in a single swapping event in the Müller-Plathe method. ----- {{TAG|FMP_SWAPNUM}} defines the number of pairs of particles exchanged in a single swapping event of the reverse nonequilibrium molecular dynamics run using the Müller-Plathe method. Only the particles of the same type are selected. {{NB|mind|This tag will only be available from VASP 6.4.4}} =...")
10:56, 18 December 2024 Jona talk contribs deleted page Construction:FMP ACTIVE (content was: "{{DISPLAYTITLE:FMP_ACTIVE}} {{TAGDEF|FMP_ACTIVE|logical (aray)}} {{DEF|FMP_ACTIVE|NIONS * False|}} Description: Select which atom types in the {{FILE|POSCAR}}-file participate in swapping within the Müller-Plathe method. ----- {{TAG|FMP_ACTIVE}} specifies whether or not (.TRUE. or .FALSE., respectively) an atomic type allowed for swapping within the Müller-Plathe method. One item for each of the atomic types defined in {{FILE|POSCAR}} must be supplied. {{NB|mind|Th...")
12:20, 18 October 2024 Huebsch talk contribs deleted page Category:Ionic Minimization Methods (content was: "Tags and articles that deal with ionic minimization. ---- Category:VASP Category:Structural Optimization", and the only contributor was "Karsai" (talk))
06:24, 16 October 2024 Huebsch talk contribs deleted page This is a test (content was: "<math>\mathbf A</math> <math>supersecret \mathbf A</math> <math>1+1</math> This is a test edit This is a second test edit", and the only contributor was "Ces" (talk))
09:53, 15 July 2024 Vaspmaster talk contribs deleted page Construction:Charge sloshing (Moved into main namespace)
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)
14:15, 12 June 2024 Wolloch talk contribs deleted redirect ENMIN by overwriting (Deleted to make way for move from "Construction:ENMIN")
13:04, 12 June 2024 Jona talk contribs deleted page File:FMP method convergence.png (Deleted old revision 20240612125940!FMP_method_convergence.png: not needed, updated graphic available)
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)
15:49, 11 June 2024 Huebsch talk contribs deleted page Construction:POTCAR (content was: "The {{FILE|POTCAR}} file is a mandatory input file. It contains the pseudopotential for each atomic species used in the calculation. Simple instructions to set up a {{FILE|POTCAR}} file with the correct format: Prepare a POTCAR. Guide on checking which pseudopotential flavor is appropriate for a specific calculation: Choosing pseudopotentials. {{NB|important...", and the only contributor was "Wolloch" (talk))
14:41, 10 June 2024 Kaltakm talk contribs deleted page Construction:ESF NITER (moved to ESF_NINTER)
13:29, 10 June 2024 Jona talk contribs deleted page FML PERIOD (not needed)
13:27, 10 June 2024 Jona talk contribs deleted page FML SWAPNUM (no needed)
13:24, 10 June 2024 Jona talk contribs deleted page FML SNUMBER (not needed)
11:36, 10 June 2024 Jona talk contribs deleted page FMP ACTIVE (testing)
11:30, 10 June 2024 Vaspmaster talk contribs deleted page FML DIRECTION (content was: "#REDIRECT Construction:FMP DIRECTION", and the only contributor was "Wolloch" (talk))
11:28, 10 June 2024 Vaspmaster talk contribs deleted page FML ACTIVE (content was: "#REDIRECT Construction:FMP ACTIVE", and the only contributor was "Wolloch" (talk))
07:32, 17 May 2024 Huebsch talk contribs deleted page Construction:Electrostatics (content was: "#REDIRECT Category:Electrostatics", and the only contributor was "Svijay" (talk))
06:25, 8 May 2024 Huebsch talk contribs deleted page Construction:Ensembles (content was: "Intro == Theory == == HowTo == == References == <references/> Ensembles Category:Molecular dynamics", and the only contributor was "Huebsch" (talk))
14:10, 20 March 2024 Karsai talk contribs deleted page Construction:ML NRANK SPARSDES (content was: "{{DISPLAYTITLE:ML_NRANK_SPARSDES}} {{TAGDEF|ML_NRANK_SPARSDES|[integer]|5}} Description: This tag sets the number of highest eigenvalues to which the correlation is measured within the angular descriptor sparsification (within the machine learning force field method). {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- This tag usually does not need to be changed by th...", and the only contributor was "Karsai" (talk))
14:09, 20 March 2024 Karsai talk contribs deleted page Construction:ML RDES SPARSDES (content was: "{{DISPLAYTITLE:ML_RDES_SPARSDES}} {{TAGDEF|ML_RDES_SPARSDES|[real]|0.5}} Description: Sets the ratio of descriptors kept during angular-descriptor sparsification. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- During angular-descriptor sparsification ({{TAG|ML_LSPARSDES}}=T), insignifi...", and the only contributor was "Karsai" (talk))
14:08, 20 March 2024 Karsai talk contribs deleted page Construction:ML LSPARSDES (content was: "{{DISPLAYTITLE:ML_LSPARSDES}} {{TAGDEF|ML_LSPARSDES|[logical]|.FALSE.}} Description: Specifies whether angular-descriptor sparsification is enabled within the machine learning force field method. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- To use the Machine learning force field: Theory#Sparsification of angular descriptors|sparsification of angular descripto...", and the only contributor was "Karsai" (talk))
14:07, 20 March 2024 Karsai talk contribs deleted page Construction:ML DESC TYPE (content was: "{{DISPLAYTITLE:ML_DESC_TYPE}} {{TAGDEF|ML_DESC_TYPE|[integer]|0}} Description: This tag selects the descriptor type of the three-body descriptor used in machine learning force fields. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- {{NB|mind|This tag is only available for {{TAG|ML_MODE}}{{=}}'refit' and {{TAG|ML_MODE}}{{=}}'run'}}. This tag selects how the three-bo...", and the only contributor was "Karsai" (talk))
13:17, 19 March 2024 Huebsch talk contribs deleted page METAGGA (Deleted to make way for move from "Construction:METAGGA")
12:29, 19 March 2024 Huebsch talk contribs deleted page PARAM2 (Deleted to make way for move from "Construction:PARAM2")
12:28, 19 March 2024 Huebsch talk contribs deleted page PARAM1 (Deleted to make way for move from "Construction:PARAM1")
12:16, 19 March 2024 Huebsch talk contribs deleted page Nonlocal vdW-DF functionals (Deleted to make way for move from "Construction:Nonlocal vdW-DF functionals")
12:12, 19 March 2024 Huebsch talk contribs deleted page Construction:Precompiler options (content was: "Precompiler flags are used to activate/deactivate certain code features at the time of compilation, e.g., the use of MPI, the advanced molecular dynamics features, etc. Many precompiler flags are set by default in the templates provided for the makefile.include file. The commands are as follows: ;CPP :The command to invoke the precompiler yo...", and the only contributor was "Ftran" (talk))
12:11, 19 March 2024 Huebsch talk contribs deleted page Construction:Makefile.include (content was: "{{DISPLAYTITLE:makefile.include}} Writing a <code>makefile.include</code> file from scratch is not easy, so we suggest taking one of archetypical files that closely resembles your system as a starting point. It is necessary to customize it anyways to set appropriate paths etc. Optionally, you can enable additional features by setting precompiler flags or lin...", and the only contributor was "Ftran" (talk))
07:48, 26 February 2024 Huebsch talk contribs deleted page IBAND (Deleted to make way for move from "Construction:IBAND")
07:47, 26 February 2024 Huebsch talk contribs deleted page KPUSE (Deleted to make way for move from "Construction:Kpuse")
09:07, 21 February 2024 Huebsch talk contribs deleted page Category:VASP6 (content was: "Features that are likely to be released and already documented are enumerated below. However, it needs to be understood that some features that are listed below might not become available in the first release of VASP.6, though, they likely to become available in the long run. Features that are scheduled for release with VASP.6 include * Combining MPI and OpenMP * OpenACC to support GPUs * X-ray absorption spectroscopy (XAS)...")
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...")
07:36, 14 February 2024 Huebsch talk contribs deleted page PARCHG (Deleted to make way for move from "Construction:PARCHG")
12:02, 9 February 2024 Huebsch talk contribs deleted page LPARD (Deleted to make way for move from "Construction:LPARD")
12:01, 9 February 2024 Huebsch talk contribs deleted page LSEPK (Deleted to make way for move from "Construction:LSEPK")
11:59, 9 February 2024 Huebsch talk contribs deleted page Construction:LSEPB (content was: "{{TAGDEF|LSEPB|[logical]|.FALSE.}} Description: Specifies whether the partial charge density is summed up for all selected bands or separated and printed out in different files. ---- If {{TAG|LPARD}} = .TRUE. the partial charge density is calculated for a subset of bands selected via the {{TAG|IBAND}}, {{TAG|NBMOD}}, and {{TAG|EINT}} tags. If {{TAG|LSEPB}} is set to .TRUE., s...", and the only contributor was "Wolloch" (talk))
11:57, 9 February 2024 Huebsch talk contribs deleted page NBMOD (Deleted to make way for move from "Construction:NBMOD")