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15:08, 20 December 2024 ‎ELPH TRANSPORT (hist | edit) ‎[1,018 bytes] ‎Mani (talk | contribs) (Create page)
14:58, 20 December 2024 ‎ELPH MODE (hist | edit) ‎[1,830 bytes] ‎Mani (talk | contribs) (Create page)
07:25, 20 December 2024 ‎LSFBXC (hist | edit) ‎[690 bytes] ‎Huebsch (talk | contribs) (Created page with "{{TAGDEF| LSFBXC |.TRUE. {{!}} .FALSE.|.FALSE.}} Description: Removes sources and drains from the exchange-correlation B field. ---- With {{TAG|LSFBXC}}=T, the sources and drains are removed from the exchange-correlation (XC) B field{{cite|sharma:jctc:2018}} at each step of the electronic minimization. Thus, any XC potential can be constrained to correspond to a Maxwellian magnetic field at the cost of becoming a potential-only XC functional, sinc...")
16:24, 19 December 2024 ‎KPOINTS OPT MODE (hist | edit) ‎[991 bytes] ‎Mani (talk | contribs) (Create page)
16:06, 19 December 2024 ‎ELPH PREPARE (hist | edit) ‎[1,102 bytes] ‎Mani (talk | contribs) (Create page)
08:18, 19 December 2024 ‎LSYNCH5 (hist | edit) ‎[668 bytes] ‎Schlipf (talk | contribs) (Created page with "{{TAGDEF|LSYNCH5|[logical]|.FALSE.}} Description: {{TAG|LSYNCH5}} determines whether the output in {{FILE|vaspout.h5}} is always synchronized with the VASP code. ----- If you set this flag, VASP will enable single-writer-multiple-reader mode for the HDF5 file. This allows you to monitor the output using {{py4vasp}} while the calculation is still running. {{NB|mind|Synchronizing the HDF5 file continuously comes with a computational cost. Please do your own testing whet...")
08:07, 19 December 2024 ‎PLUGINS/MACHINE LEARNING (hist | edit) ‎[1,821 bytes] ‎Schlipf (talk | contribs) (Created page with "{{TAGDEF|PLUGINS/MACHINE_LEARNING| .True. {{!}} .False.|.False.}} Description: {{TAG|PLUGINS/MACHINE_LEARNING}} calls the Python plugin for the machine learning interface for each ionic relaxation step ---- When {{TAG|PLUGINS/MACHINE_LEARNING}}=.TRUE., VASP calls the <code>machine_learning</code> Python function at the end of each ionic relaxation step. You can use this tag to replace VASP forces and the stress tensor to represent an external machine-learned interatom...")
18:06, 18 December 2024 ‎ELPH POT FFT MESH (hist | edit) ‎[1,152 bytes] ‎Mani (talk | contribs) (Create page)
17:46, 18 December 2024 ‎ELPH POT LATTICE (hist | edit) ‎[1,389 bytes] ‎Mani (talk | contribs) (Create page)
16:36, 18 December 2024 ‎ELPH POT GENERATE (hist | edit) ‎[1,031 bytes] ‎Mani (talk | contribs) (Create page)
15:08, 18 December 2024 ‎ELPH TRANSPORT EMAX (hist | edit) ‎[946 bytes] ‎Mani (talk | contribs) (Create page)
15:07, 18 December 2024 ‎ELPH TRANSPORT EMIN (hist | edit) ‎[942 bytes] ‎Mani (talk | contribs) (Create page)
14:39, 18 December 2024 ‎ML CALGO (hist | edit) ‎[1,133 bytes] ‎Karsai (talk | contribs) (Created page with "{{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. Constant or variable threshold. Default. *{{TAG|ML_CALGO}}=1: Spilling factor. Constant thr...")
11:23, 18 December 2024 ‎LPARDH5 (hist | edit) ‎[1,208 bytes] ‎Wolloch (talk | contribs) (Created page with "{{TAGDEF|LPARDH5|[logical]|.FALSE.}} Description: Determines whether partial (band and/or '''k'''-point-decomposed) charge densities are written to {{FILE|vaspout.h5}} instead of {{FILE|PARCHG}}. {{NB|mind|This tag is only available as of VASP.6.5.0.}} ---- IF {{TAG|LPARDH5}} = .TRUE., the partial charge density from a post-processing run with {{TAG|LPARD}} = .TRUE. can be analyzed with {{py4vasp}}. E.g. for the simulation of scanning tunneling microscopy (STM) images....")
10:18, 18 December 2024 ‎FMP DIRECTION (hist | edit) ‎[789 bytes] ‎Jona (talk | contribs) (Created page with "{{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...")
10:17, 18 December 2024 ‎FMP PERIOD (hist | edit) ‎[613 bytes] ‎Jona (talk | contribs) (Created page with "{{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_DI...")
10:16, 18 December 2024 ‎Müller-Plathe method (hist | edit) ‎[400,480 bytes] ‎Jona (talk | contribs) (Created page with "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 axi...")
10:14, 18 December 2024 ‎FMP SNUMBER (hist | edit) ‎[754 bytes] ‎Jona (talk | contribs) (Created page with "{{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...")
10:13, 18 December 2024 ‎FMP SWAPNUM (hist | edit) ‎[709 bytes] ‎Jona (talk | contribs) (Created page with "{{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....")
10:12, 18 December 2024 ‎FMP ACTIVE (hist | edit) ‎[760 bytes] ‎Jona (talk | contribs) (Created page with "{{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|...")
16:32, 21 October 2024 ‎ELPH DRIVER (hist | edit) ‎[683 bytes] ‎Mani (talk | contribs) (Create page)
13:00, 18 October 2024 ‎ELPH TRANSPORT DFERMI TOL (hist | edit) ‎[1,279 bytes] ‎Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_TRANSPORT_DFERMI_TOL}} {{TAGDEF|ELPH_TRANSPORT_DFERMI_TOL|[real]|1e-6}} Description: choose the percentage of the integral of the derivative of the Fermi-dirac distribution with respect to the energy that is excluded from the integral that yields the Onsager coefficients. ---- Using this parameter, the values of {{TAG|ELPH_TRANSPORT_EMIN}} and {{TAG|ELPH_TRANSPORT_EMAX}} are automatically computed based on the list of chemical poten...")
12:18, 18 October 2024 ‎ELPH DECOMPOSE (hist | edit) ‎[4,170 bytes] ‎Mani (talk | contribs) (Create page)
11:59, 18 October 2024 ‎ELPH TRANSPORT DRIVER (hist | edit) ‎[1,259 bytes] ‎Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_TRANSPORT_DRIVER}} {{TAGDEF|ELPH_TRANSPORT_DRIVER|[integer]|{{TAG|ELPH_TRANSPORT_DRIVER}}}} Description: choose method to compute the Onsager coefficients, which are then used to compute the transport coefficients. ---- The transport coefficients can be computed using either of the options bellow, each with its own advantages and disadvantages. ; {{TAGO|ELPH_TRANSPORT_DRIVER|1|op==}} : Use a linear grid of energies with {{TAG|TRANS...")
11:26, 18 October 2024 ‎ELPH USEBLAS (hist | edit) ‎[576 bytes] ‎Mani (talk | contribs) (Create page)
11:17, 18 October 2024 ‎ELPH LR (hist | edit) ‎[1,110 bytes] ‎Mani (talk | contribs) (Create page)
10:00, 18 October 2024 ‎ELPH SELFEN MU (hist | edit) ‎[2,695 bytes] ‎Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_MU}} {{TAGDEF|ELPH_SELFEN_MU|[real array]|0.0}} Description: list of chemical potentials at which to compute the electron-phonon self-energy and transport coefficients. ---- Each chemical potential specified in the list will be added to the Fermi energy determined for the k point grid {{FILE|KPOINTS_ELPH}}. This Fermi energy might be different from the one determined in the self-consistent calculation if the k...")
09:42, 18 October 2024 ‎IFC LR (hist | edit) ‎[1,293 bytes] ‎Mani (talk | contribs) (Create page)
09:23, 18 October 2024 ‎IFC ASR (hist | edit) ‎[1,122 bytes] ‎Mani (talk | contribs) (Create page)
09:15, 18 October 2024 ‎ELPH SELFEN CARRIER PER CELL (hist | edit) ‎[2,675 bytes] ‎Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_CARRIER_PER_CELL}} {{TAGDEF|ELPH_SELFEN_CARRIER_PER_CELL|[real array]|0.0}} Description: list of additional number of carriers at which to compute the electron-phonon self-energy and transport coefficients. ---- Each number of carriers specified in the array is added to the value of {{TAG|NELECT}} and the chemical potential computed for the list of temperatures specified by {{TAG|ELPH_SELFEN_TEMPS}}. A positive number adds e...")
08:41, 18 October 2024 ‎ELPH SELFEN CARRIER DEN (hist | edit) ‎[2,727 bytes] ‎Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_CARRIER_DEN}} {{TAGDEF|ELPH_SELFEN_CARRIER_DEN|[real array]|0.0}} Description: list of additional carrier densities in units of <math>m^{-3}</math> at which to compute the electron-phonon self-energy and transport coefficients. ---- From each carrier density specified in the array, a positive (electron doping) or negative (hole doping) number of electrons is added to the value of {{TAG|NELECT}} and the chemical potential com...")
08:39, 18 October 2024 ‎ELPH IGNORE IMAG PHONONS (hist | edit) ‎[1,299 bytes] ‎Mani (talk | contribs) (Create page)
08:13, 18 October 2024 ‎WANPROJ (hist | edit) ‎[2,793 bytes] ‎Mani (talk | contribs) (Create page)
07:43, 18 October 2024 ‎ELPH SELFEN TEMPS (hist | edit) ‎[1,201 bytes] ‎Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_TEMPS}} {{TAGDEF|ELPH_SELFEN_TEMPS|[real array]|0 100 200 300 400 500}} Description: list of temperatures for which to compute the electron self-energy due to electron-phonon coupling. ---- This list of temperatures is used to determine the chemical potential, the occupation factors entering the electron self-energy due to electron-phonon coupling as well as the transport coefficients in the context of a Transport_coeffici...")
07:28, 18 October 2024 ‎ELPH ISMEAR (hist | edit) ‎[1,772 bytes] ‎Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_ISMEAR}} {{TAGDEF|ELPH_ISMEAR|[integer]|{{TAG|ISMEAR}}}} Description: Choose the smearing method to determine the fermi level and chemical potential before an electron-phonon calculation. ---- The possible values and their meaning are documented in {{TAG|ISMEAR}}. The difference between {{TAG|ISMEAR}} and this tag is that this tag refers to the step where the chemical potential is determined for the Kohn-Sham states on a k p...")
14:47, 17 October 2024 ‎ELPH SELFEN WRANGE (hist | edit) ‎[872 bytes] ‎Mani (talk | contribs) (Create page)
14:06, 17 October 2024 ‎TILAMBDA (hist | edit) ‎[691 bytes] ‎Karsai (talk | contribs) (Created page with "{{DISPLAYTITLE:TILAMBDA}} {{TAGDEF|TILAMBDA|real | 0.0}} Description: {{TAG|TILAMBDA}} defines the coupling parameter <math>\lambda</math> used in Thermodynamic integration with harmonic reference. The value of <math>\lambda</math> must be from the inverval <math>\langle 0, 1 \rangle</math>. == Related tags and articles == {{TAG|HESSEMAT}}, {{TAG|REPORT}} Category:INCARCategory:Adva...")
13:37, 17 October 2024 ‎ELPH SELFEN NW (hist | edit) ‎[1,902 bytes] ‎Mani (talk | contribs) (Create page)
11:35, 17 October 2024 ‎ELPH NBANDS SUM (hist | edit) ‎[1,699 bytes] ‎Mani (talk | contribs) (Create page) Tag: Visual edit: Switched
10:08, 17 October 2024 ‎Category:Electronic occupancy (hist | edit) ‎[515 bytes] ‎Huebsch (talk | contribs) (Created page with "Within the PAW method there is the occupation <math>f_k</math> for the plane-wave part and the on-site occupation matrix <math>\rho</math> that characterize the electronic state. Below we list tags and sections that can be used to influence the occupation, besides the obvious influence of the specific structure and exchange-correlation effects.") originally created as "Electronic occupancy"
09:58, 17 October 2024 ‎TRANSPORT NEDOS (hist | edit) ‎[1,297 bytes] ‎Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:TRANSPORT_NEDOS}} {{TAGDEF|TRANSPORT_NEDOS|[integer]|501}} Description: Choose the number of points in the Gauss-Legendre integration grid for the computation of the Onsager coefficients, which in turn are used to compute the transport coefficients. ---- By a variable change in the integral of the transport function, it is possible to use Gauss-Legendre quadrature to evaluate the Onsager coefficients. By increasing the number of points,...")
09:45, 17 October 2024 ‎ELPH RUN (hist | edit) ‎[1,305 bytes] ‎Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_RUN}} {{TAGDEF|ELPH_RUN|[logical]|.false.}} Description: Select whether to run and electron-phonon calculation. ---- This flag determined whether an electron-phonon calculation should be performed. The most fundamental quantity we compute are the electron-phonon matrix elements. These can simply be written to file when {{TAGO|ELPH_DRIVER|MELS}} for further post-processing. Additionally, one can directly use these matrix elements to...")
09:17, 17 October 2024 ‎ELPH SELFEN DW (hist | edit) ‎[1,176 bytes] ‎Mani (talk | contribs) (Create page)
09:15, 17 October 2024 ‎ELPH SELFEN FAN (hist | edit) ‎[1,046 bytes] ‎Mani (talk | contribs) (Create page)
08:29, 17 October 2024 ‎ELPH SELFEN STATIC (hist | edit) ‎[840 bytes] ‎Mani (talk | contribs) (Create page)
15:28, 16 October 2024 ‎ELPH SELFEN IKPT (hist | edit) ‎[1,279 bytes] ‎Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_IKPT}} {{TAGDEF|ELPH_SELFEN_IKPT|[real array]|All k-points}} Description: Compute the electron self-energy due to electron-phonon for a list of k-points specified by their index in the irreducible Brillouin zone generated from {{FILE|KPOINTS_ELPH}}. ---- For example, to select to compute for 4 different k points we specify their index in the {{FILE|INCAR}} file {{TAGBL|ELPH_SELFEN_IKPT}} = 1 3 6 8 This tag can be u...")
15:24, 16 October 2024 ‎ELPH SELFEN KPTS (hist | edit) ‎[1,453 bytes] ‎Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_KPTS}} {{TAGDEF|ELPH_SELFEN_KPTS|[real array]|All k-points}} Description: Compute the electron self-energy due to electron-phonon for a list of k-points specified by their reduced coordinates. ---- For example, to select to compute for 4 different k points we specify their coordinates in the {{FILE|INCAR}} file {{TAGBL|ELPH SELFEN KPTS}} = 0.0 0.0 0.0\ 0.5 0.5 0.0\ 0.5 0....")
15:10, 16 October 2024 ‎ELPH SELFEN BAND START (hist | edit) ‎[911 bytes] ‎Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_BAND_START}} {{TAGDEF|ELPH_SELFEN_BAND_START|[real]|1}} Description: Compute the electron self-energy due to electron-phonon coupling only for bands with indexes starting from ELPH_SELFEN_START. ---- This tag can be used in combination with {{TAG|ELPH_SELFEN_KPTS}}, {{TAG|ELPH_SELFEN_IKPT}} or {{TAG|ELPH_SELFEN_BAND_STOP}} to select the calculation of the electron-phonon self-energy for a particular set of k points an...")
15:08, 16 October 2024 ‎ELPH SELFEN BAND STOP (hist | edit) ‎[920 bytes] ‎Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_BAND_STOP}} {{TAGDEF|ELPH_SELFEN_BAND_STOP|[real]|1}} Description: Compute the electron self-energy due to electron-phonon coupling only for bands with indexes until ELPH_SELFEN_STOP. ---- This tag can be used in combination with {{TAG|ELPH_SELFEN_KPTS}}, {{TAG|ELPH_SELFEN_IKPT}} or {{TAG|ELPH_SELFEN_BAND_START}} to select the calculation of the electron-phonon self-energy for a particular set of k points and bands.")
14:02, 16 October 2024 ‎Thermodynamic integration calculations (hist | edit) ‎[3,612 bytes] ‎Karsai (talk | contribs) (Created page with "A detailed description of calculations using thermodynamic integration within VASP is given in the supplemental information of reference {{cite|dorner:PRL:2018}} ('''caution''': the tag ''ISPECIAL''=0 used in that reference is not valid anymore, instead the tag {{TAG|PHON_NSTRUCT}}=-1 is used). The tag {{TAG|SCALEE}} sets the coupling parameter <math>\lambda</math> and hence controls the Hamiltonian of the calculation. By default {{TAG|SCALEE}}=1 and the scaling of the...")