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13:00, 18 October 2024 Miranda.henrique talk contribs created page ELPH TRANSPORT DFERMI TOL (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...")
11:59, 18 October 2024 Miranda.henrique talk contribs created page ELPH TRANSPORT DRIVER (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...")
10:00, 18 October 2024 Miranda.henrique talk contribs created page ELPH SELFEN MU (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...")
09:15, 18 October 2024 Miranda.henrique talk contribs created page ELPH SELFEN CARRIER PER CELL (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 Miranda.henrique talk contribs created page ELPH SELFEN CARRIER DEN (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...")
07:43, 18 October 2024 Miranda.henrique talk contribs created page ELPH SELFEN TEMPS (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 Miranda.henrique talk contribs created page ELPH ISMEAR (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...")
09:58, 17 October 2024 Miranda.henrique talk contribs created page TRANSPORT NEDOS (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 Miranda.henrique talk contribs created page ELPH RUN (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...")
15:28, 16 October 2024 Miranda.henrique talk contribs created page ELPH SELFEN IKPT (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 Miranda.henrique talk contribs created page ELPH SELFEN KPTS (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 Miranda.henrique talk contribs created page ELPH SELFEN BAND START (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 Miranda.henrique talk contribs created page ELPH SELFEN BAND STOP (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.")
14:59, 9 October 2024 Miranda.henrique talk contribs created page ENCUTLR (Created page with "{{elph_release}} {{DISPLAYTITLE:ENCUTLR}} {{TAGDEF|ENCUTLR|[real]| 50 eV}} Description: reciprocal space cutoff for the treatment of the long-range contribution. ---- Similarly to the treatment of the long-range part of the force-constants, the potential and consequently the PAW strengths also require a special treatment{{cite|engel:prb:2022}}. == References == <references/>")
09:05, 8 October 2024 Miranda.henrique talk contribs created page TRANSPORT RELAXATION TIME (Created page with "{{elph_release}} {{DISPLAYTITLE:TRANSPORT_RELAXATION_TIME}} {{TAGDEF|TRANSPORT_RELAXATION_TIME|[real]| 1E-14}} Description: value of the constant relaxation time in unit of seconds. ---- This value is only used when {{TAG|ELPH_SCATTERING_APPROX}}=CRTA.")
08:50, 8 October 2024 Miranda.henrique talk contribs created page ELPH SCATTERING APPROX (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SCATTERING_APPROX}} {{TAGDEF|ELPH_SCATTERING_APPROX|[string]| SERTA MRTA_LAMBDA CRTA - constant relaxation time approximation SERTA - self-energy relaxation time approximation")
08:58, 1 October 2024 Miranda.henrique talk contribs created page ELPH KSPACING (Created page with "{{elph_release}} {{TAGDEF|ELPH_KSPACING|[real]|0.5}} Description: The tag {{TAG|ELPH_KSPACING}} determines the k point mesh if the {{FILE|KPOINTS_ELPH}} file is not present. ---- For additional details of how the k point mesh is generated, see the documentation of the {{TAG|KSPACING}} tag. == Related tags and articles == {{TAG|ELPH_RUN}}, {{FILE|KPOINTS_ELPH}}")
08:47, 1 October 2024 Miranda.henrique talk contribs created page KPOINTS ELPH (Created page with "{{elph_release}} {{DISPLAYTITLE:KPOINTS_ELPH}} {{FILE|KPOINTS_ELPH}} is an optional input file to perform an additional one-shot calculation after self-consistency is reached in the context of an electron-phonon calculation. The format is the same as for the {{FILE|KPOINTS}} file. VASP first performs a self-consistent calculation using the '''k''' points specified in the {{FILE|KPOINTS}} file and then performs an additional one-shot calculation to obtain the Kohn–S...")
16:28, 30 September 2024 Miranda.henrique talk contribs created page ELPH NBANDS (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_NBANDS}} {{TAGDEF|ELPH_NBANDS|[integer]| max({{TAG|NELECT}}/2+NIONS/2,{{TAG|NELECT}}*0.6)}} Description: number of bands to compute on the dense k point grid for the electron-phonon driver ---- For transport calculations, this value should be as little as possible while including all the states potentially participating in the transport calculation. If {{TAG|ELP...")
16:16, 30 September 2024 Miranda.henrique talk contribs created page ELPH SELFEN DELTA (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_DELTA}} {{TAGDEF|ELPH_SELFEN_DELTA|[real array]| 0.01}} Description: Complex imaginary shift to use when computing the self-energy due to electron-phonon coupling. ---- If the value is set to 0.0 then the tetrahedron method is used to perform the Brillouin zone integrals and evaluate only the imaginary part of the electron self-energy. This is the recommended option for Transport coefficients including electron-phonon scatt...")
15:22, 30 September 2024 Miranda.henrique talk contribs created page ELPH SELFEN GAPS (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_GAPS}} {{TAGDEF|ELPH_SELFEN_GAPS|[logical]|.false.}} Description: Find the direct and indirect gaps and the valence and conduction Kohn-Sham states that form it and select to compute their self-energy due to electron-phonon coupling. ---- This tag additionally activates the reporting of the value of the bandgap renormalization to the {{FILE|OUTCAR}} file $ grep -A7 'KS-QP gap (meV)' OUTCAR and {{FILE|vaspout.h5}} file un...")
09:37, 14 June 2024 Miranda.henrique talk contribs created page Construction:Transport coefficients including electron-phonon scattering (Created page with "In the framework of the linearized Boltzman equations, we can compute a few electronic transport observables. The transport coefficients can be evaluated rather straightforwardly under the approximation of the constant relaxation time. The most computationally demanding part of the calculation is the electronic linewidths due to the electron-phonon scattering. As such, it is instructive to start by computing the transport coefficients in the constant-relaxation time appr...")
12:57, 13 June 2024 Miranda.henrique talk contribs created page Construction:Bandgap renormalization due to electron-phonon coupling (Created page with "The band-structure renormalization within the nonadiabatic Allen, Heine and Cardona is computed from the real part of the electron self-energy evaluated at the Kohn-Sham eigenvalue. This calculation is activated by default when {{TAG|ELPH_RUN}}=.TRUE. and {{TAG|ELPH_DRIVER}}=EL. For the particular case where we want to determine the bandgap we can compute the self-energy only for the states that form the gap (including all the degenerate states). The selection of these s...")
12:47, 12 June 2024 Miranda.henrique talk contribs created page Construction:Category:Electron-phonon interactions (Created page with "In most of the features implemented in VASP, the electron and vibrational degrees of freedom (phonons) are treated separately. Electron-phonon coupling refers to the coupling of these two systems, and can be used to include the effect of each other when treating the two systems separately. The inclusion of the effects of the ionic degrees of freedom in the electronic structure is important in the determination of many physical observables such as the bandgap, spectral f...")
11:11, 9 February 2024 Miranda.henrique talk contribs created page Construction:Electric field response from density-functional-perturbation theory (Created page with "'''Density-functional-perturbation theory''' provides a way to compute the second-order linear response to ionic displacement, strain, and electric fields. The equations are derived as follows. In density-functional theory, we solve the Kohn-Sham (KS) equations :<math> H(\mathbf{k}) | \psi_{n\mathbf{k}} \rangle= e_{n\mathbf{k}}S(\mathbf{k}) | \psi_{n\mathbf{k}} \rangle, </math> where <math>H(\mathbf{k})</math> is the DFT Hamiltonian, <math>S(\mathbf{k})</math> is the...")
11:24, 8 February 2024 Miranda.henrique talk contribs deleted page Category:Static dielectric properties (content was: "== Theory == *Static dielectric matrix, ion-clamped piezoelectric tensor and the Born effective charges using density functional perturbation theory: {{TAG|LEPSILON}}. == How to == *Static dielectric matrix, ion-clamped piezoelectric tensor and the Born effective charges using density functional perturbation theory: {{TAG|LEPSILON}}. ---- Category:VASP|Static dielectric p...", and the only contributor was "Karsai" (talk))
16:20, 6 February 2024 Miranda.henrique talk contribs deleted page Diffcult to converge systems (content was: "#REDIRECT Difficult to converge systems", and the only contributor was "Miranda.henrique" (talk))
16:16, 6 February 2024 Miranda.henrique talk contribs deleted page Construction:Diffcult to converge systems (content was: "#REDIRECT Diffcult to converge systems", and the only contributor was "Miranda.henrique" (talk))
15:08, 6 February 2024 Miranda.henrique talk contribs deleted page Construction:Computing the phonon dispersion (content was: "#REDIRECT Computing the phonon dispersion", and the only contributor was "Miranda.henrique" (talk))
07:29, 23 October 2023 Miranda.henrique talk contribs deleted page Construction:HDF5 support (content was: "Since VASP 6.2.0 we started supporting the feature of reading and writing hdf5 files. The HDF5 file format {{cite|hdf5format:web}} is a hierarchical data file designed to store large amounts of numeric data. This file format combines the flexibility and hierarchy of an XML file with the speed and size economy of binary files. The writing and reading...", and the only contributor was "Miranda.henrique" (talk))
14:53, 20 October 2023 Miranda.henrique talk contribs created page Category:HDF5 support (Created page with "Since VASP 6.2.0 we started supporting the feature of reading and writing hdf5 files. The HDF5 file format {{cite|hdf5format:web}} is a hierarchical data file designed to stor...")
07:40, 19 October 2023 Miranda.henrique talk contribs created page Construction:Potcar.h5 (Created page with "{{DISPLAYTITLE:potcar.h5}} Also as of VASP 6.2.0, it is possible to have all the POTCARs distributed with VASP loaded from a single HDF5 file called {{FILE|potcar.h5}}. To spe...")
12:39, 17 October 2023 Miranda.henrique talk contribs created page Vaspin.h5 (Created page with "{{DISPLAYTITLE:vaspin.h5}} This file can be used to replace the typical {{FILE|INCAR}}, {{FILE|POSCAR}}, {{FILE|POTCAR}}, and {{FILE|KPOINTS}} files using a single HDF5 file....")
12:31, 17 October 2023 Miranda.henrique talk contribs created page Vaspout.h5 (Created page with "{{DISPLAYTITLE:vaspout.h5}} The {{FILE|vaspout.h5}} file is a hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file...")
08:58, 17 October 2023 Miranda.henrique talk contribs created page Vaspwave.h5 (Created page with "The {{FILE|vapwave.h5}} file is the hdf5 counterpart of the {{FILE|WAVECAR}} and {{FILE|CHGCAR}} files. This file contains the orbitals in case {{TAG|LWAVEH5}}=.TRUE. is set i...")
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...")
09:49, 1 September 2022 Miranda.henrique talk contribs created page LPHON READ FORCE CONSTANTS (Created page with "{{DISPLAYTITLE:LPHON_READ_FORCE_CONSTANTS}} {{TAGDEF|LPHON_READ_FORCE_CONSTANTS|.TRUE. {{!}} .FALSE. }} {{DEF|LPHON_READ_FORCE_CONSTANTS|.FALSE.|}} Description: {{TAG|LPHON_R...")
07:59, 12 August 2022 Miranda.henrique talk contribs created page Precision, symmetry and POSCAR (Redirected page to POSCAR#Precision and symmetry) Tag: New redirect
12:31, 11 August 2022 Miranda.henrique talk contribs created page PHON DOS (Created page with "{{DISPLAYTITLE:PHON_DOS}} {{TAGDEF|PHON_DOS| 0 {{!}} 1 {{!}} 2 }} {{DEF|PHON_DOS|0|}} Description: Select the approach to use when computing the phonon density-of-states (DOS...")
11:46, 11 August 2022 Miranda.henrique talk contribs created page PHON SIGMA (Created page with "{{DISPLAYTITLE:PHON_SIGMA}} {{TAGDEF|PHON_SIGMA| [real] }} {{DEF|PHON_SIGMA|0.0005 eV|}} Description: {{TAG|PHON_SIGMA}} sets the width of the gaussian function in units of e...")
10:00, 11 August 2022 Miranda.henrique talk contribs created page PHON NEDOS (Created page with "{{DISPLAYTITLE:PHON_NEDOS}} {{TAGDEF|PHON_NEDOS| [integer] }} {{DEF|PHON_NEDOS|2000|}} Description: {{TAG|PHON_NEDOS}} sets the number of frequency points to use in the compu...")
12:56, 2 August 2022 Miranda.henrique talk contribs moved page Construction:Phonons from density-functional-perturbation theory to Phonons from density-functional-perturbation theory
09:51, 2 August 2022 Miranda.henrique talk contribs moved page Construction:Computing the phonon dispersion to Computing the phonon dispersion
14:48, 1 August 2022 Miranda.henrique talk contribs created page Static linear response: theory (Created page with "Let’s consider three types of static perturbations # atomic displacements <math display="inline">u_m</math> # homogeneous strains <math display="inline">\eta_j</math> with...")
09:38, 1 August 2022 Miranda.henrique talk contribs created page Phonons: Theory (Created page with "To understand them we start by looking at the Taylor expansion of the total energy (<math>E</math>) around the set of equilibrium positions of the nuclei (<math>\{\mathbf{R}^0...")
09:12, 26 July 2022 Miranda.henrique talk contribs moved page Diffcult to converge systems to Difficult to converge systems
13:11, 20 July 2022 Miranda.henrique talk contribs created page Phonons from density-functional perturbation theory (Created page with "In density functional theory we solve the Hamiltonian :<math> H(\mathbf{k}) | \psi_{n\mathbf{k}} \rangle= e_{n\mathbf{k}}S(\mathbf{k}) | \psi_{n\mathbf{k}} \rangle </math> T...")
20:27, 19 July 2022 Miranda.henrique talk contribs moved page Construction:Coulomb singularity to Coulomb singularity
19:59, 19 July 2022 Miranda.henrique talk contribs created page PHON G CUTOFF (Created page with "{{TAGDEF|PHON_G_CUTOFF| [3x3xNIONS real] }} {{DEF|PHON_G_CUTOFF|None|}} Description: {{TAG|PHON_G_CUTOFF}} sets the cutoff radius in reciprocal space used to determine the nu...")
14:27, 19 July 2022 Miranda.henrique talk contribs created page PHON BORN CHARGES (Created page with "{{TAGDEF|PHON_BORN_CHARGES| [3x3xNIONS real] }} {{DEF|PHON_BORN_CHARGES|None|}} Description: {{TAG|PHON_BORN_CHARGES}} sets the Born effective charges to be used for the dipo...")