Gaussian smearing. 2eV is enough for relaxation and 0.

Gaussian smearing Gaussian smearing: This method uses the Nov 15, 2021 · Hello, My Geant4 simulation produces a ROOT file with and a histogram of total energy deposited in each event. Any ideas, suggestions, or workable Nov 1, 2017 · Using the Gaussian smearing method, we should check the convergence by decreasing the smearing width and increasing the k -point mesh. Metals : Use either Methfessel ISMEAR = 0: Gaussian smearing with width SIGMA. org e-Print archive Gaussian smearing Sometimes it is useful or necessary to apply Gaussian smearing on your discrete values. 在很多计算程序中都有smear这个关键词，也总听别人说，在SCF不收敛的时候加入这个就收敛了。小弟不大明白，想请教一下老师。1 这个smear的物理意义是什么呢2 一般 ,计算化学公社 ISMEAR = 0 ! Gaussian smearing SIGMA = 0. q(n+1)(x) = 1 1 + 2dε The Gaussian-smearing method leads to very reasonable results in most cases. Without re-smearing, 280 k-points are insufficient (right triangles): alatt (T) is not converged. github. Return type: PhysicalQuantity of type energy Usage Examples Use the Gaussian smearing occupation function with a broadening of 0. TRUE. 14: (a) The sharp Dirac step function Θ and (b) the smooth Gaussian function f. 1), the sigma value should be tested and in Nov 8, 2023 · I'm a little confused with the order and flags needed to start the calculation with HSE06. sigmascalar or sequence of scalars Standard deviation for Gaussian kernel. The number of k points also depends on the smearing method in use; not all methods To use a Gaussian-smearing method for the computation of the DOS set PHON_DOS = 1 or to use the tetrahedron method set PHON_DOS = 2. We suggest these guidelines for choosing the occupation method, depending on the system of interest: Systems with a band-gap (semiconductors, insulators, molecules): Use either Fermi-Dirac or Gaussian smearing with a low broadening, e. Mar 24, 2023 · このことからDOS分布の描画をするには、DOSCARの2列目 vs 3, 4列目とすれば良いことがわかる。 参考にしたサイト VASP manual 状態密度 (gaussian smearing & tetrahedron smearing) Oct 24, 2022 · In this case, it would be necessary, for example, to use Gaussian smearing (ISMEAR = 0 in VASP). Figure 2. 01 ! smearing in eV, small sigma is required to avoid partial occupancies ENCUT = 450 ! energy cutoff NBANDS = 64 ! include 60 unoccupied bands ALGO = Exact ! use exact diagonalization of the Hamiltonian NELM = 1 ! since we are already converged, stop after one step LOPTICS = T ! write orbitals derivatives to WAVEDER Dec 15, 2022 · Smearing techniques are widely used in first-principles calculations of metallic and magnetic materials, where they improve the accuracy of Brillouin zone sampling and lessen the impact of level-crossing instabilities. This is not typically necessary for a DOS calculated in VASP with a reasonably large NEDOS and ISMEAR=0 (i. As shown in Figure 1, key analytical features representa-tive of the electronic structure of a material are clearly evi-dent when the tetrahedron method with Blöchl corrections is employed. 1 eV on an Learn how Gaussian smearing and Fermi smearing methods overcome the integration difficulty of metals' sharp Fermi level by creating a fictitious electronic temperature. The number of k points needed for a calculation depends critically on the necessary precision and on whether the system is metallic. g. You may use MP method for metal but should'n use it for semiconductor or insulator. It is similar to the broadening that is used in density of states calculations. Within this method it is necessary to extrapolate from finite SIGMA results to SIGMA=0 results. Here is a code that shows how it could be done in awk (illustrating the use of functions as well). Aug 4, 2015 · In the metal case we also demonstrate that the Gaussian smearing method with locally adaptive broadening parameters works excellently for the BZ integration with double $\ensuremath {\delta}$ functions involved in the Eliashberg spectral function and its transport variant. 05, 0. 01 eV. 565$. Can you please explain me what is a gaussian smearing? Thank you This book contain the result of the analysis of the phi4 scattering project Smearing • Wuppertal smearing (Gaussian smearing) acts on fermion field increasing the overlap of ground state. Please suggest if this is the correct way or not and How to set seed float dr = rndm->Gaus (0,1); float dphi … Sep 2, 2013 · I was asked to perform a Gaussian smearing on the bins of an histogram. ! exact exchange LMODELHF = . Spin-polarized systems are as a rule treated as metallic system, unless the total magnetization, tot ENCUT: cut-off energy for plane wave basis set in eV. In Methfessel-Paxton and Gaussian smearing, where x i = (ϵ μ) / σ, the arguments ϵ, μ, σ are the same as the ones in Fermi-Dirac smearing. Gaussian smearing), you can treat it as a property you can decrease until the energy extrapolation is minimal. 01 eV is good for DOS and magnetic properties. One common technique used in these simulations is Gaussian smearing, a mathematical method that smooths data to provide a more generalized representation of a material's behavior. Because this approach assumes a finite electronic temperature, it yields an entropy and free The Gaussian smearing (GS) method leads in most cases also to reasonable results. May 12, 2023 · In passing, we also highlight how traditional approaches, based on Fermi-Dirac or Gaussian smearing, are actually equivalent for all practical purposes, provided the smearing width is Jan 8, 2025 · 3. pl -gp Si. Application of Lorentzian instrumental broadening to simulated Raman spectra from DFPT calculations. Gaussian splatting model of a collapsed building taken from drone footage 3D Gaussian splatting (3DGS) is a technique used in the field of real-time radiance field rendering. ISMEAR = -2: Partial occupancies are read in from the WAVECAR and kept fixed throughout run. Gaussian smearing The dos. We determine the optimum smearing parameter for various correlators for each value of the Wilson hopping parameter. SYSTEM = C DFT unoccupied states ISMEAR = 0 ! Gaussian smearing SIGMA = 0. In the case of Gaussian and uniform distributions of the adsorption energy, the smearing of the phase transition region in the the first as well as higher layers was observed. Occupation Methods This document explains and compares the different occupation methods available in ATK. The difference between a small and large Gaussian blur In image processing, a Gaussian blur (also known as Gaussian smoothing) is the result of blurring an image by a Gaussian function (named after mathematician and scientist Carl Friedrich Gauss). This is not necessarily the case for all smearing methods though. 01 ! smearing in eV, small sigma is required to avoid partial occupancies ENCUT = 500 ! energy cutoff NBANDS = 64 ! ALGO = Exact ! use exact diagonalization of the Hamiltonian NELM = 1 ! since we are already converged stop after one step LOPTICS = T ! write WAVEDER INCAR arXiv. pl script which has been a part of Castep for a very long time can produce DoS plots using Gaussian smearing. Polar materials If the material is polar, i. 2eV is enough for relaxation and 0. The width of the Gaussian function is determined by the smearing energy σ, and for σ → 0, f → Θ. Gaussian smearing broadening of energy-levels with Gaussian function. # do not overwrite CHGCAR Abstract We propose a novel smearing scheme which gives a Gaussian-like profile and is more efficient than the traditional Gaussian smearing in terms of computer time consumption. dos_sigma the gaussian smearing parameter (DOS), in unit of eV. The Gaussian smearing (GS) method leads in most cases also to reasonable results. For Pb, to get the convergence at δ = 0 05 and 0. - For optimization, Gaussian smearing is safe for all systems (metal, semiconductor and insulator). 47 ! the range-separation parameter AEXX = 0. If you choose occupations='smearing', you have to specify the smearing type smearing and the smearing width degauss. ! range-separated hybrid functional HFSCREEN = 1. The inset magnifies the differences between the smearing methods at the band edge, a feature of the electronic structure necessary to interpret electrical transport measurements. Smearing # For metals or small band gap semiconductors, it can be useful to smear the orbital occupation numbers away from integer values. I am running a series of surface relaxations for iron and chromium oxide surfaces. We also carry out a detailed analysis of the profiles, smearing sizes, and the behaviors of hadron effective masses of different smearing schemes, and point out that having a sufficient number of gauge paths in a Apr 23, 2024 · smearingの方法にはいくつかのバリエーションがあるのですが、ガウス関数法 (smearing = "gaussian")が最もポピュラーです。 ガウス関数を使って、フェルミ面近傍のバンドに対する占有数を0～2の中間値とします。 gaussian_filter # gaussian_filter(input, sigma, order=0, output=None, mode='reflect', cval=0. ATK uses Fermi-Dirac smearing. This essay will delve into the concept of Gaussian smearing, discussing its purpose, how it works, its limitations, and where it is commonly applied in material science. You may have sharp peaks because you used a very fine SIGMA or tetrahedron method (ISMEAR=-5) - in which case it is fine to use the Dec 28, 2007 · We perform a detailed investigation of the effect of gaussian smearing on both source and sink. 05-0. This can improve SCF convergence and can expedite convergence to the thermodynamic limit with k-point sampling. 1 (a). ISMEAR = -1: Fermi smearing with width SIGMA. To have an accurate DOS, one needs to have a denser k-point mesh. Metallic systems require an order of magnitude more k points than semiconducting and insulating systems. However, this method gives a non-groundstate energy, and so σ should be chosen carefully. For example if you want to add temperature broadening on theoretically calculated spectra (from Lattice Dynamics, normal mode analysis etc. around 0. Within this method it is necessary to extrapolate from finite SIGMA results to SIGMA =0 results. The two main intended applications are Gaussian and Lorentzian broadening of electronic density-of-states, with orbital weighting to simulate UPS/XPS/HAXPES measurements. A Gaussian minus exponential distribution has been suggested for modelling option prices. The visual effect of this blurring technique is Please read and understand K-point integration before reading this section. Free- and fixed-spin EDFT By default in spin polarized runs, the total occupancy of each spin channel is held fixed; each spin channel has its own Fermi level determined by this constraint gausSmear () [1/4] Do a covariant Gaussian smearing of a lattice color std::vector field. layers # Common Layers # GaussianSmearing # class GaussianSmearing(start=0, stop=5, num_kernel=100, centered=False, learnable=False) [source] # Gaussian smearing from SchNet: A continuous-filter convolutional neural network for modeling quantum interactions. FALSE. Smearing introduces a fictitious electronic temperature that smooths the discontinuities of the integrands; consequently, a corresponding fictitious entropic term arises, and ISMEAR = 0 # Gaussian smearing EDIFF = 1E-7 # tight convergence criterion NBANDS = 36 # 36 bands are sufficient LWAVE = . There is also no improvement in the goodness of fit if we use direct deconvolution rather than parametric Gaussian or exponential fitting. The Methfessel-Paxton method (cyan) is closer to the step function than the Gaussian distribution (blue) but also has nonmonotonous features. Galore is a package which applies Gaussian and Lorentzian broadening to data from ab initio calculations. In the case of (a), the "natural" smearing is actually Gaussian, in the sense that it is related to both an uncertainty estimate and using Gaussian quadrature to compute the integral, rather than the raw numbers. torchdrug. The electrons are said to be dressed by this polarization cloud they Integrating near the Fermi energy Occupation of different smearing techniques near the Fermi energy ϵ F. Gaussian smearing is applied by VASP). Thus an electron temperature is introduced, which softenes the step in the occupation of states at the Fermi level. The most common alternatives are the Gaussian, the Methfessel-Paxton, and the cold smearing broadening functions, which are also represented in Fig. The discrimination between exponential and Gaussian smearing kernels is marginal in most cases: above the 90% confidence level, only four galaxies are better fit by exponential kernels, and none is better fit by a Gaussian. The method represents scenes with 3D My smearing settings for both relaxation and static calculations is ISMEAR=0 and SIGMA=0. For metallic systems, you have to specify how metallicity is treated in variable occupations. It is a widely used effect in graphics software, typically to reduce image noise and reduce detail. Compare different broadening techniques (Gaussian, Methfessel-Paxton, Fermi-Dirac) and tetrahedron methods. orderint, optional An order of 0 corresponds to May 1, 2022 · The smearing width is set to 0. x calculations) Oct 3, 2023 · We propose a novel smearing scheme which gives a Gaussian-like profile and is more efficient than the traditional Gaussian smearing in terms of computer time consumption. Jul 27, 2021 · The benefit of smearing is a minor reduction in the number of self-consistent field cycles, which is independent of the smearing method or parameter. In the GW approximation the electrons are not considered to be independent particles, instead an electron that moves through a material interacts with the other electrons and polarizes its surroundings. The energy is measured in units of the smearing σ (SIGMA). The advantage of this method (as I understand) is the fact, that the electron temperature in Fermi-Dirac smearing can be In passing, we also highlight how traditional approaches, based on Fermi-Dirac or Gaussian smearing, are actually equivalent for all practical purposes, provided the smearing width is appropriately renormalized by a factor of $\ensuremath {\sim}2. 05 eV for calculations using Gaussian smearing methods. While the common approach to I want to understand, what is the intuition behind using the occupations='smearing' or 'tetrahedra' in Quantum ESPRESSO input file? I mean how we can interpret what is going to happen inside of cry Aug 16, 2020 · Depending on the smearing method (e. e. Learn how to choose and set the smearing method (ISMEAR) for VASP calculations of total energy, density of states, and phonons. The Part of code where I am adding smearing of 1cm in x and y is as follows also the plots are attached after smearing TRandom3 *…. What does this mean? DOS and bandstructure for Aluminum (metal) Variable cell relaxation First we are going to relax the cell and choose appropriate lattice constant for our chosen pseudo potential. This is a wrapper over the template definition Arguments: Parameters For the DOS and PDOS, there are several smearing schemes: 0 Simple Gaussian 1 Methfessel-Paxton of order 1 -1 Marzari-Vanderbilt "cold smearing" -99 Fermi-Dirac function Which one is the best for the semiconductor DOS and PDOS? Actually I intended to adopt the occupation= "tetrahedra" for the DOS calculation, Feb 27, 2024 · Abstract We propose a novel smearing scheme which gives a Gaussian-like profile and is more efficient than the traditional Gaussian smearing in terms of computer time consumption. The standard deviations of the Gaussian filter are given for each axis as a sequence, or as a Smearing: This parameter specifies the width of the Gaussian broadening that is used to produce the dielectric function. 这篇文章简要介绍了量子化学中常用的SMEAR方法。 1、费米-狄拉克分布与费米能级费米-狄拉克分布(Fermi-Dirac distribution)是遵守泡利不相容原理的费米子系统的最概然分布。与玻尔兹曼分布一样，都是平衡分布。 对… Pinhole Smearing This is the type of smearing normally encountered with data from synchrotron SAXS cameras and SANS instruments. Sep 29, 2017 · What do we physically mean by term smearing in DFT based codes like VASP or generally in condensed matter? Aug 30, 2013 · Hi! I was asked to smear an histogram with a gaussian smearing, but I don't understand what does it mean. LNONCOLLINEAR = F # non collinear calculations LSORBIT = F # spin-orbit coupling METAGGA = F # non-selfconsistent MetaGGA calc. A large smearing parameter—what is considered large is system dependent—leads to inaccurate total energies and forces. f becomes an integral of the Gaussian function: enk μ SYSTEM = O2 dimer in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin-polarized calculation NSW = 5 ! 5 ionic steps IBRION = 2 ! use the conjugate-gradient algorithm SMEAR Define the smearing of the MO occupation numbers [Edit on GitHub] Keywords SECTION_PARAMETERS ELECTRONIC_TEMPERATURE EPS_FERMI_DIRAC FIXED_MAGNETIC_MOMENT LIST METHOD WINDOW_SIZE Keyword descriptions SECTION_PARAMETERS: logical = F Lone keyword: T Usage: &SMEAR ON Controls the activation of smearing [Edit on GitHub] ELECTRONIC_TEMPERATURE: real = 3. A smaller value of SIGMA would reduce the entropy, but might slow down convergence. There are two modes for Gaussian smearing. It's very quick and easy to analyze which atoms or orbitals are affected to the specific peaks in the DOS. SYSTEM = LiF Range-separated Dielectric-Dependent Hybrid functional ISMEAR = 0 ! Gaussian smearing SIGMA = 0. 01 ! smearing in eV, small sigma is required to avoid partial occupancies ENCUT = 450 ! energy cutoff LHFCALC = . bands Unfortunately dos. This leads to an unphysical term (T*S) in the free energy. [definition needed][4] It enables the creation of high-quality real-time novel-view scenes by combining multiple photos or videos, addressing a significant challenge in the field. Based on the naive block smearing, we propose a novel smearing scheme which gives a Gaussian-like profile and is more eficient than the traditional Gaussian smearing in terms of time cost. GaussianSmearing class GaussianSmearing(broadening) Parameters: broadening (PhysicalQuantity of type energy or temperature) – The broadening of the distribution. , two or more atoms in the unit cell carry non-zero Born effective charge tensors, the long-range dipole-dipole interaction has to be treated by Ewald summation. Jun 15, 2023 · Dear Experts Please check if I have added gaussian smearing of 1cm in x and y correctly. pl cannot remove unwanted bands, so one has to repeat the calculation with spectral_nextra_bands 4 added to the . Alternatively, you can also choose occupancies in the INCAR file with the tag FERWE (and FERDO for ISPIN = 2 calculations). ). For example, the KPT file can be set as: Mar 5, 2021 · The electronic density of states (DOS) highlights fundamental properties of materials that oftentimes dictate their properties, such as the band gap and Van Hove singularities. In this way we get a 'physical' quantity from a finite temperature calculation, and the Gaussian smearing method serves as an mathematical tool to obtain faster convergence with respect to the number of k-points. Gaussian broadening is used in all other cases: - if degauss is set to some value in namelist &DOS, that value (and the optional value for ngauss) is used - if degauss is NOT set to any value in namelist &DOS, the value of degauss and of ngauss are read from the input data file (they will be the same used in the pw. sigmascalar standard deviation for Gaussian kernel axisint, optional The axis of input along which to calculate. The holes and excited electrons are found with respect to the zero-width ground-state occupations. Hence, my concern is that we can't seem to consistently use the same smearing method for the entire "geometry relaxation (e. 03 ! smearing for insulators ICHARGE=2 !Conjugate gradient algorithm relaxes ions IBRION=2 !ions and electronic degrees of freedom changed PREC=A !Precision We would like to show you a description here but the site won’t allow us. Obs: I use GGA For DOS Step (I) - Structure relax I think usually, for gaussian smearing, 0. Jun 9, 2025 · Different smearing methodsHello, I know that when dealing with metallic systems, so called smearing is very importend. Jun 9, 2025 · Actually, I wanted to analysis the partial density of states with gaussian smearing in the VNL. In this short note, we discuss how sharp features of the density of states can be obscured by smearing methods (such as the Gaussian and Fermi smearing methods) when calculating the DOS. # do not overwrite WAVECAR LCHARG = . io development by creating an account on GitHub. with ISIF = 3) + BS + DOS" set of calculations. gaussian_filter1d # gaussian_filter1d(input, sigma, axis=-1, order=0, output=None, mode='reflect', cval=0. Other options are listed here, but generally Gaussian smearing is a good idea. 05 eV. May 22, 2023 · Dear Experts I would like to add a Gaussian Smearing of 1cm to my Energy Distribution filling of Histogram. For ISPIN=1 non spin polarized calculations are performed, whereas for ISPIN=2 spin polarized calculations are performed. Mar 8, 2021 · We employ the Gaussian and Fermi smearing methods, where we use a smearing width of 0. 0, *, radius=None, axes=None) [source] # Multidimensional Gaussian filter. And SIGMA, which is the broadening of energy levels introduced by the Gaussian smearing, can be interpreted as an artificial electronic temperature (T). ISMEAR＝0，表示采用 Gaussian smearing 方法； ISMEAR＝N，表示采用 Methfessel-Paxton smearing 方法，其中 N 是表示此方法中的阶数，一般情况下 N 取 1 或 2, 但是 In most cases and leads to very similarresults 。 Aug 28, 2021 · If Gaussian and Tetrahedron smearing method lead to different Fermi energies, which one is the correct? Ask Question Asked 4 years, 2 months ago Modified 4 years, 2 months ago Integrating near the Fermi energy Occupation of different smearing techniques near the Fermi energy ϵ F. The pinhole smearing computation is performed in a similar fashion to the slit- smeared case above except that the weight function used is a Gaussian. Within this method it is necessary to extrapolate from finite SIGMA results to SIGMA = 0 results. For its more information please see the here. *. We also carry out a detailed analysis of the profiles, smearing sizes, and the behaviors of hadron effective masses of different smearing schemes, and point out that having a sufficient number of gauge paths in a Apr 28, 2015 · 63 If you have a two-dimensional numpy array a, you can use a Gaussian filter on it directly without using Pillow to convert it to an image first. The order in which you carry out convergence tests is somewhat a matter of opinion, and you should always validate your assumptions. 0, *, radius=None) [source] # 1-D Gaussian filter. 1. Contribute to pyscf/pyscf. You can always get a good results by setting enough narrow gaussian smearing. For Al this method converges even faster than the linear tetrahedron method with Bloechel corrections. However, I read that for very accurate energy calculations, I should use ISMEAR=-5. An example INCAR I am using: convergence and job settings: ISMEAR=-5 !Gaussian smearing SIGMA=0. Width of Gaussian function in eV for smearing of holes and excited electrons. 00000000E+002 [K] Aliases: ELEC_TEMP First, we compute the chemical potential with Gaussian smearing and the bisection method; this is used as the initial guess for Netwon’s minimization algorithm using the desired smearing method (Methfessel-Paxton or cold smearing). Non-centered mode: Oct 14, 2024 · ISMEAR=-1，表示采用Fermi-Dirac smearing方法。 ISMEAR=0，表示采用Gaussian smearing方法。 ISMEAR=N，表示采用Methfessel-Paxton smearing方法,其中N是表示此方法中的阶数。 一般情况N取1和2就好，而且大多数情况，N=1和2给出的结果很接近。 Nov 14, 2023 · Note also the much-reduced sensitivity of the cold smearing to the broadening temperature, and how FD and Gaussian smearings are essentially equivalent after a renormalization of the FD broadening Alternative ways to input structural data are described in files PW/Doc/INPUT_PW. We also carry out a detailed analysis of the profiles, smearing sizes, and the behaviors of hadron effective masses of different smearing schemes, and point out that having a sufficient number of gauge paths in a smearing Namelist: &IONS REQUIRED if calculation == 'relax', 'md', 'vc-hrelax', or 'vc-md' OPTIONAL for calculation == 'scf' (only ion_positions is used) ISMEAR = 0: Gaussian smearing with width SIGMA. Below is a step-by-step guide to what I've done so far. ISMEAR, SIGMA: parameters for smearing. Aug 20, 2021 · Broadening can be added using the -g argument, which sets the characteristic width of a Gaussian smearing function. METAGGA = MBJ The modified Becke-Johnson exchange potential in combination with L (S To activate, pass EDFT_SMEARING_SCHEME GAUSSIAN. read_file_dir the location of electron density file. Oct 13, 2021 · This is why you can use smaller smearing widths if you increase the k-point sampling density. Default is -1. Parameters: inputarray_like The input array. A good starting point, if you are unsure what smearing to use for relaxations, is usually Gaussian smearing (ismear 0) with a small sigma value (0. See the definitions, references and examples of these methods in computational materials science. PySCF website and documentation. The effects of smearing on observables are compared with those measured using local operators. 0, truncate=4. For σ → 0, f → Θ, and the step function is recovered. 53 ! the fraction of exact exchange Try adjusting the smearing method (default is based on a Fermi-Dirac distribution). Jul 25, 2019 · ISPIN = 1 # spin polarized calculation? Default: ISPIN = 1. 02, we need ∼ 1 6 3 and ∼ 3 2 3 k points, respectively, as shown in the inset of Fig. broadening() Returns: The broadening. 复合物（暂且标记为AB）几何优化不收敛，按照报错的提示，使用了using smearing。我想计算吸附能，如果加了using smearing是不是比不加using smearing的要大，如何解决这个 ,计算化学公社 Based on the naive block smearing, we propose a novel smearing scheme which gives a Gaussian-like profile and is more eficient than the traditional Gaussian smearing in terms of time cost. [20] If such a random variable Y has parameters μ, σ, λ, then its negative -Y has an exponentially modified Gaussian distribution with parameters -μ, σ, λ, and thus Y has mean and variance . In case of metals, it is important to provide smearing parameters in the input file. May 1, 2004 · The Gaussian smearing reproduces the correct behavior of alatt as does the cold-smearing scheme, once convergence is reached at 280 k-points. param file in order to produce 图1来自 QuantumATK官网，旨在说明不同smear方法导致电子分布函数（fx）及其引起误差（Delta函数）的区别。可以看到，Fermi-Dirac方法引发误差的宽度的大于其它方法的，因此其收敛性很好，相当于其它方法取两倍的Sigma值。 ¶ The GW approximation is an advanced way to account for electronic correlation in electronic structure calculations. $ dos. Simply put, I am wondering how to apply Gaussian broadening to the histogram/peak? I have a mean and a sigma, and I need to generate a random gaussian value corresponding to this for each event, which I should be able to fill in to a new histogram. scipy has a function gaussian_filter that does the same. ISMEAR = -1 (Fermi-smearing); 0 (Gaussian smearing), -2 (partial occupancies from WAVEVAR), -5 (tetrahedron method with Blochl corrections) SIGMA: determines the width of the smearing in eV for the finite temperature LDA. Thus Equation 6 becomes [Equation 8] Hi comp chemists, I am once again asking for your help. pllra qmb jmwk cybdo uxlelsts kxcz oiia adhgtau wfnka geafn hwipgy tleasb cjshleh eijr ohsj