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10:36, 31 January 2024 Huebsch talk contribs created page Construction:LWRITE SPN (Created page with "{{TAGDEF|LWRITE_SPN|.TRUE. {{!}} .FALSE.|.FALSE.}} {{DISPLAYTITLE:LWRITE_SPN}} Description: Write '''wannier90.spn''' file for noncollinear calculations. ---- For noncollinear calculations ({{TAG|LNONCOLLINEAR}}=T using vasp_ncl) the '''wannier90.spn''' file is written when {{TAGBL|LWANNIER90}}=T ! switch on Wannier90 interface {{TAGBL|LWRITE_SPN}}=T The file is formatted, and the appropriate line (<code>spn_formatted = .true.</code>) is automatically added to...")
16:30, 30 January 2024 Wolloch talk contribs created page Construction:EINT (Created page with "{{TAGDEF|EINT| [real] [real]| not set}} Description: {{TAG|EINT}} sets the energy interval for the calculation of the partial charge density in eV. Only bands within the energy interval {{TAG|EINT}} contribute to the partial charge density. {{NB| mind | The energies set in {{TAG|EINT}} are interpreted as total energies if {{TAGO|NBMOD|-2}}, but as relative to the Fermi energy <math>\epsilon_f</math> if {{TAGO|NBMOD|-3}}.}} ---- *{{TAG|EINT}}= [real1] [real2]: :If two v...")
13:32, 30 January 2024 Ftran talk contribs created page Construction:Nonlocal vdW-DF functionals (Created page with "The vdW-DF method originally proposed by Dion ''et al.''{{cite|dion:prl:2004}} consists of a semilocal exchange-correlation functional that is augmented with a nonlocal correlation functional <math>E_{\text{c,disp}}</math> that approximately accounts for dispersion interactions. In VASP, the nonlocal functional is implemented using the algorithm of Román-Pérez and Soler{{cite|romanperez:prl:09}} that is based on FFTs and the convolution theorem to calculate efficiently...")
10:18, 30 January 2024 Ftran talk contribs created page Construction:PARAM2 (Created page with "{{TAGDEF|PARAM2|[real]|1.0}} Description: The {{TAG|PARAM2}} tag determines the value corresponding to either <math>\kappa</math> in the exchange GGA optB86b{{cite|klimes:prb:2011}}/B86R{{cite|hamada:prb:2014}} ({{TAG|GGA}}=MK) or <math>\mu</math> in the exchange GGA optB88{{cite|klimes:jpcm:2010}} ({{TAG|GGA}}=BO). ---- Note that {{TAG|PARAM2}} should be set to 1.0 (the default) for the nonlocal optB86b-vdW functional, to 0.711357 for the nonlocal rev-vdW-DF2 functiona...")
10:05, 30 January 2024 Ftran talk contribs created page Construction:PARAM1 (Created page with "{{TAGDEF|PARAM1|[real]|0.1234}} Description: The {{TAG|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG|GGA}} functional that is chosen: *<math>\mu</math> in the exchange GGA optB86b{{cite|klimes:prb:2011}}, B86R{{cite|hamada:prb:2014}}, and DF3-opt2{{cite|chakraborty:jctc:2020}}, which have the same analytical form and correspond to {{TAG|GGA}}=MK. {{TAG|PARAM1}} should in principle be set to 0.1234 for the nonlocal optB86b...")
21:03, 29 January 2024 Ftran talk contribs created page Construction:GAMMA VDW (Created page with "{{DISPLAYTITLE:GAMMA_VDW}} {{TAGDEF|GAMMA_VDW|[real]}} {{DEF|GAMMA_VDW|1.12|for {{TAG|IVDW_NL}}{{=}}3 or |1.29|for {{TAG|IVDW_NL}}{{=}}4}} Description: The tag {{TAG|ALPHA_VDW}} allows to specify the value of the parameter <math>\alpha</math> in the kernel of the nonlocal vdW-DF3-opt1 or vdW-DF3-opt2 correlation functional.{{cite|chakraborty:jctc:2020}} ---- == Related tags and articles == {{TAG|ALPHA_VDW}}, {{TAG|Nonlocal vdW-DF functionals}} {{sc|GAMMA_VDW|Examples|...")
20:36, 29 January 2024 Ftran talk contribs created page Construction:ALPHA VDW (Created page with "{{DISPLAYTITLE:ALPHA_VDW}} {{TAGDEF|ALPHA_VDW|[real]}} {{DEF|ALPHA_VDW|-1|for {{TAG|NSW}}{{=}}−1 or 0|0|else}}")
19:29, 29 January 2024 Ftran talk contribs created page Construction:XC C (Created page with "{{DISPLAYTITLE:XC_C}} {{TAGDEF|XC_C|[real] | 1.0}} Description: {{TAG|XC_C}} allows to specify the factors that multiply the functionals specified with the {{TAG|XC}}. ---- For many of the functionals implemented in the library of exchange-correlation functionals Libxc{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}} it is possible to modify the parameters if one does not want to use the default values. If a functional from Libxc has parameters that can b...")
15:10, 29 January 2024 Tal talk contribs created page Construction:Plot exciton wavefunction (Created page with "The exciton wavefunction can be written as <math>\psi_\lambda\left(r_e,r_h\right)=\sum_{vc} A_{vc}^\lambda \psi_v(r_h)\psi_c^*(r_e)</math> and depends on coordinates of a hole as well as an electron, thus two coordinates. In order to represent this function in 3D space we need to fix either the position of the electron $\psi_\lambda(r^*_e,r_h)$ or that of the hole $\psi_\lambda(r_e,r^*_h)$ File:HBN exciton.png|500px|thumb|Charge density of the first bright exciton...")
15:01, 29 January 2024 Tal talk contribs created page File:HBN exciton.png (Charge-density of the first bright exciton in hBN.)
15:01, 29 January 2024 Tal talk contribs uploaded File:HBN exciton.png (Charge-density of the first bright exciton in hBN.)
14:58, 29 January 2024 Ftran talk contribs created page Construction:XC (Created page with "{{TAGDEF|XC|PE | exchange-correlation functional in accordance with the {{FILE|POTCAR}} file}} Description: {{TAG|XC}} specifies a LDA, GGA exchange-correlation functional. ---- This tag was added to perform GGA calculations with pseudopotentials generated with conventional LDA reference configurations. {{NB| important| VASP recalculates the exchange-correlation energy inside the PAW sphere and corrects the atomic energies given by the {{FILE|POTCAR}} file. For this to...")
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))
10:51, 19 January 2024 Tbucko talk contribs created page LTSSURF (Created page with "{{TAGDEF|LTSSURF|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: if {{TAGDEF|LTSSURF}} set to .TRUE., the standard parametrization of the Tkatchenko-Scheffler method is replaced by the one designed to enable reliable modeling of structure and stability for a broad class of organic molecules adsorbed on metal surfaces is activated<ref>[https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.035118 V. G. Ruiz, W. Liu, and A. Tkatchenko, Phys. Rev. B 93, 035118 (2016).]</ref...")
14:45, 10 January 2024 Karsai talk contribs created page Construction:ML NRANK SPARSDES (Created page with "{{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). ---- This tag usually should not be changed by the user! For details on the theory of angular descriptor sparsification see Machine learning force field: Theory#Sparsification of angular descriptors|her...")
14:43, 10 January 2024 Karsai talk contribs created page Construction:ML RDES SPARSDES (Created page with "{{DISPLAYTITLE:ML_RDES_SPARSDES}} {{TAGDEF|ML_RDES_SPARSDES|[real]|0.5}} Description: Sets the ratio of descriptors kept during angular-descriptor sparsification. ---- During angular-descriptor sparsification ({{TAG|ML_LSPARSDES}}=T), insignificant angular descriptors are removed based on a leverage scoring. The percentage of angular descriptors that are kept is determined by the value of {{...")
12:30, 10 January 2024 Karsai talk contribs created page Construction:ML LSPARSDES (Created page with "{{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 6.5.0.}} ---- To use the sparsification of angular descriptors set the following tags: *{{TAG|ML_LSPARSDES}}=''.TRUE.''. *The ratio of the selected de...")
11:40, 8 January 2024 Karsai talk contribs created page Construction:ML DESC TYPE (Created page with "{{DISPLAYTITLE:ML_DESC_TYPE}} {{TAGDEF|ML_DESC_TYPE|[integer]|1}} Description: This tag selects the descriptor type used in machine learning force fields. ---- This tag is only available for {{TAG|ML_MODE}}='refit' and {{TAG|ML_MODE}}='run'. == Related tags and articles == {{TAG|ML_LMLFF}}, {{TAG|ML_MODE}}, {{TAG|ML_LSPARSDES}}, {{TAG|ML_RDES_SPARSDES}} {{sc|ML_IALGO_LINREG|Examples|Examples that use this tag}} ---- Category:INCAR tagCategory:Machine-learned fo...")
12:20, 3 January 2024 Huebsch talk contribs created page Minimal reproducible example (Created page with "A '''minimal reproducible example''' is a set of input and output files that allow a bug, problem, or result to be demonstrated and reproduced. A crucial point is that the '''minimal reproducible example''' should be as small and simple as possible. It is helpful to create a '''minimal reproducible example''' when reporting an issue to a colleague, supervisor, or on the [https://www.vasp.at/forum/ VASP forum], but also as a starting point to explore more options and fe...")
16:03, 30 November 2023 Tbucko talk contribs created page File:IrcExample1.png (an IRC profile generated in a practical example)
16:03, 30 November 2023 Tbucko talk contribs uploaded File:IrcExample1.png (an IRC profile generated in a practical example)
15:39, 30 November 2023 Tbucko talk contribs created page File:GenerateMLFF.zip
15:39, 30 November 2023 Tbucko talk contribs uploaded File:GenerateMLFF.zip
08:02, 29 November 2023 Ces talk contribs created page File:New wiki logo scaled.png (This is a test upload after the update to MW 1.40)
08:02, 29 November 2023 Ces talk contribs uploaded File:New wiki logo scaled.png (This is a test upload after the update to MW 1.40)
10:17, 16 November 2023 Vaspmaster talk contribs created page Talk:ISMEAR (Created page with "* {{TAG|ISMEAR}} = -15 needs to be documented")
09:10, 14 November 2023 Huebsch talk contribs created page Symmetry (Redirected page to Category:Symmetry) Tag: New redirect
17:31, 13 November 2023 Vaspmaster talk contribs uploaded a new version of File:SCC.png
08:11, 13 November 2023 Huebsch talk contribs moved page Category:Thermodynamic integration with harmonic reference to Thermodynamic integration with harmonic reference without leaving a redirect
07:56, 13 November 2023 Huebsch talk contribs created page Mueller-Plathe method (Redirected page to Müller-Plathe method) Tag: New redirect
12:26, 12 November 2023 Huebsch talk contribs moved page IRC calculations to Intrinsic-reaction-coordinate calculations
10:31, 6 November 2023 Tbucko talk contribs created page IRC VNORM0 (Created page with "{{DISPLAYTITLE:IRC_VNORM0}} {{TAGDEF|IRC_VNORM0|real | 0.002}} Description: in the damped velocity Verlet algorithm for the {{TAG|IRC calculations}}, the damping is realized...")
10:20, 6 November 2023 Tbucko talk contribs created page IRC MAXSTEP (Created page with "{{DISPLAYTITLE:IRC_MAXSTEP}} {{TAGDEF|IRC_MAXSTEP|real | 3.000}} Description: {{TAG|IRC_MAXSTEP}} defines the smallest allowed size of step (in fs) used in the {{TAG|IRC calc...")
10:19, 6 November 2023 Tbucko talk contribs created page IRC MINSTEP (Created page with "{{DISPLAYTITLE:IRC_MINSTEP}} {{TAGDEF|IRC_MINSTEP|real | 0.0250}} Description: {{TAG|IRC_MINSTEP}} defines the smallest allowed size of step used in the {{TAG|IRC calculation...")
10:16, 6 November 2023 Tbucko talk contribs created page IRC DELTA0 (Created page with "{{DISPLAYTITLE:IRC_DELTA0}} {{TAGDEF|IRC_STOP|real | 0.0015}} Description: {{TAG|IRC_DELTA0}} defines the tolerance factor <math>\Delta_0</math> in Å used in the {{TAG...")
10:13, 6 November 2023 Tbucko talk contribs created page IRC STOP (Created page with "{{DISPLAYTITLE:IRC_STOP}} {{TAGDEF|IRC_STOP|integer | 20}} Description: {{TAG|IRC_STOP}} defines the number of steps taken in the {{TAG|IRC calculations}} in which the energy...") Tag: Visual edit: Switched
10:02, 6 November 2023 Tbucko talk contribs created page IRC DIRECTION (Created page with "{{DISPLAYTITLE:IRC_DIRECTION}} {{TAGDEF|IRC_DIRECTION|-1 {{!}} 1 {{!}} | 1}} Description: {{TAG|TI_LAMBDA}} defines the coupling parameter <math>\lambda</math> used in :Cat...") Tag: Visual edit: Switched
11:01, 2 November 2023 Tbucko talk contribs created page HESSEMAT (Created page with "{{FILE|HESSEMAT}}) defines the Hesse matrix in Cartesian coordinates for the use in :Category:Thermodynamic integration with harmonic reference|Thermodynamic integration wi...") Tag: Visual edit: Switched
08:45, 2 November 2023 Tbucko talk contribs created page TI LAMBDA (Created page with "{{DISPLAYTITLE:TI_LAMBDA}} {{TAGDEF|TI_LAMBDA|real | 0.0}} Description: {{TAG|TI_LAMBDA}} defines the coupling parameter <math>\lambda</math> used in :Category:Thermodynam...")
07:31, 1 November 2023 Tbucko talk contribs created page Category:Thermodynamic integration with harmonic reference (Created page with "The Helmholtz free energy (<math>A</math>) of a fully interacting system (1) can be expressed in terms of that of harmonic system (0) as follows :<math> A_{1} = A_{0} + \Delt...")
15:38, 31 October 2023 Huebsch talk contribs deleted page Construction:GGA COMPAT (content was: "{{DISPLAYTITLE:GGA_COMPAT}} {{TAGDEF|GGA_COMPAT|.TRUE. {{!}} .FALSE. |.TRUE.}} Description: If set to {{TAG|GGA_COMPAT}} = .''FALSE''., this flag restores the full lattice symmetry for gradient corrected functionals. ---- Gradient corrected functionals might break the symmetry of the Bravais lattice slightly for non cubic cells (this includes primitive fcc and bcc lattices). The o...", and the only contributor was "Ftran" (talk))
15:38, 31 October 2023 Huebsch talk contribs deleted page Construction:PREC (content was: "{{TAGDEF|PREC|Normal {{!}} Single {{!}} SingleN {{!}} Accurate {{!}} Low {{!}} Medium {{!}} High}} {{DEF|PREC|Medium|for VASP.4.X|Normal|since VASP.5.X}} Description: {{TAG|PREC}} specifies the "precision" mode. ---- {{TAG|PREC}} sets default values for the energy cutoff {{TAG|ENCUT}}, the FFT grids ({{TAG|NGX}},{{TAG|NGY}},{{TAG|NGZ}}) and ({{TAG|NGXF}},{{TAG|NGYF}},{{TAG|NGZF}}),...", and the only contributor was "Ftran" (talk))
15:38, 31 October 2023 Tbucko talk contribs created page FML ACTIVE (Created page with "{{DISPLAYTITLE:FML_ACTIVE}} {{TAGDEF|FML_ACTIVE|logical (aray)}} Description: {{TAG|FML_ACTIVE}} specifies whether or not (.TRUE. or .FALSE., respectively) an atomic types a...")
15:32, 31 October 2023 Tbucko talk contribs created page FML PERIOD (Created page with "{{DISPLAYTITLE:FML_PERIOD}} {{TAGDEF|FML_PERIOD|integer | 10}} Description: {{TAG|FML_PERIOD}} defines the number of time steps between two swapping events == Related tags...")
15:23, 31 October 2023 Tbucko talk contribs created page FML SWAPNUM (Created page with "{{DISPLAYTITLE:FML_SWAPNUM}} {{TAGDEF|FML_SWAPNUM|integer | 1}} Description: {{TAG|FML_SWAPNUM}} defines the number pairs of particles exchanged in a single swapping event of...")
15:10, 31 October 2023 Tbucko talk contribs created page FML SNUMBER (Created page with "{{DISPLAYTITLE:FML_SNUMBER}} {{TAGDEF|FML_SNUMBER|integer {{!}} | 10}} Description: {{TAG|FML_SNUMBER}} defines the index of the lattice vector <math>a_i</math> along which t...")
15:05, 31 October 2023 Tbucko talk contribs created page FML DIRECTION (Created page with "{{DISPLAYTITLE:FML_DIRECTION}} {{TAGDEF|VDW_RADIUS|1 {{!}} 2{{!}} 3{{!}}}} Description: {{TAG|FML_RADIUS}} defines the")
14:31, 30 October 2023 Tbucko talk contribs created page Müller-Plathe method (Created page with "The thermal conductivity $\lambda$ is defined by equation $J = \lambda \nabla T$")
12:30, 30 October 2023 Huebsch talk contribs moved page LDISENTANGLE to LDISENTANGLED without leaving a redirect
09:04, 26 October 2023 Tal talk contribs moved page Plot BSE fatband to Plot BSE fatbands