Activity for Harry K
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Harry K posted a comment on discussion Elk Users
Dear Michael, Thanks for taking a closer look. I look forward to hearing back from you. Harry
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Dear Michael, Thanks for the suggestion. I repeated the calculations as you suggested, with vkloff set to 0.5 0.625 0.5. Results are different, but still bizarre (see attached). It's even less clear to me what's going on now. Why should a shift in the k-point change anything? Regards, Harry
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Hi All, As a small update (and to try and get some attention), I re-ran these calculations with a cone angle of zero. So the energy should surely be constant as q is varied. But once again I am confused, the energy varies as a function of q even when the cone angle is zero (see attached). I feel I must be missing something now, so any help is greatly appreciated. Harry
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Hi All, I'm trying to compute exchange interactions via the magnon spectrum using spin-spiral calculations, but I've run into some issues. I use the example of gamma-Fe to illustrate my problem below (see attached figure). Firstly, I find that the spiral energy does not approach the gamma point smoothly; there is a discontinuity between q=(0, 0, 0) and q=(0.001, 0, 0) for example. Secondly, directions in the Brillouin zone which should be equivalent, (100) and (010), yield different spectra (compare...
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Hi Robert, After your self-consistent calculation converges, run a new calculation with tasks=1 and maxscl=1. The latter flag restricts the calculation to a single loop, the former restarts from a given charge density. Make sure you have STATE.OUT and EFERMI.OUT in your directory from the tasks=0 calculation for this to work. Harry
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Thanks so much for the detailed explanation Michael, I'll give this a go! Regards, Harry
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Dear Michael, Okay, so SYMCRYS.OUT is the file I want. I'm not really sure what it means to "apply" these operations. What exactly do I need to apply them to? Regards, Harry
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Hi All, I'm trying to understand how to go from the symmetry reduced set of k-points to the full set over the reciprocal unit cell (RUC). For example, for a articular calculation I set a 5x5x10 k point grid and let the code fully symmetry reduce this down to 30 irreducable k points (KPOINTS.OUT output below for reference). Given the symmetry output of elk (SYMLAT, SYMCRYS etc), how do I go about getting the full set of 5x5x10=250 k-points from these 30? For a particular k-point in the 5x5x10 array...
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Hi Lars, Sorry for the confusion, I meant the one with the lower total energy after a converged self consistent cycle. Since all we are changing is the basis when we change the linearisation energy, if I compare the total energy for two different values of dlefe, the one with the lower total energy should be the better description right? I'm thinking of this in a variational method type way, is this appropriate? Regards, Harry
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Hi Lars, Thanks for the insight, I might have a play around with this to see how much things change. When comparing results for different linearisation energies, it is enough to compare their energies to decide which is "best"? So the lower energy one would be better? Regards, Harry
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Hi Lars, Thanks for the insight, I might have a play around with this to see how much things change. When comparing results for different linearisation energies, it is enough to compare their energies to deciding which is "best"? Regards, Harry
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Hi Lars, Thanks for taking a look at this. The fermi energy here is 0.43Ha Harry
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Fourth time lucky... with autolinengy=true: Species : 1 (U), atom : 1 APW functions : l = 0, energy derivative = 0 : 0.3332165910 l = 1, energy derivative = 0 : 0.3332165910 l = 2, energy derivative = 0 : 0.3332165910 l = 3, energy derivative = 0 : 0.3332165910 l = 4, energy derivative = 0 : 0.3332165910 l = 5, energy derivative = 0 : 0.3332165910 l = 6, energy derivative = 0 : 0.3332165910 l = 7, energy derivative = 0 : 0.3332165910 l = 8, energy derivative = 0 : 0.3332165910 local-orbital functions...
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For information, LINENGY.OUT shows the following when autolinengy is true: Species : 1 (U), atom : 1 APW functions : l = 0, energy derivative = 0 : 0.3553556894 l = 1, energy derivative = 0 : 0.3553556894 l = 2, energy derivative = 0 : 0.3553556894 l = 3, energy derivative = 0 : 0.3553556894 l = 4, energy derivative = 0 : 0.3553556894 l = 5, energy derivative = 0 : 0.3553556894 l = 6, energy derivative = 0 : 0.3553556894 l = 7, energy derivative = 0 : 0.3553556894 l = 8, energy derivative = 0 : 0.3553556894...
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Hi Michael, Thanks for the insight. The LINENGY.OUT for autolinengy=true is as follows: Species : 1 (U), atom : 1 APW functions : l = 0, energy derivative = 0 : 0.3332165910 l = 1, energy derivative = 0 : 0.3332165910 l = 2, energy derivative = 0 : 0.3332165910 l = 3, energy derivative = 0 : 0.3332165910 l = 4, energy derivative = 0 : 0.3332165910 l = 5, energy derivative = 0 : 0.3332165910 l = 6, energy derivative = 0 : 0.3332165910 l = 7, energy derivative = 0 : 0.3332165910 l = 8, energy derivative...
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All of my posts seem to be getting stuck in moderation...
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Just bumping the post up to get some attention... does anyone have advice on how to set autolinengy? Harry
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Hi All, For a while I have had autolinengy=true in my elk input files. This has been a relic which I've copied and pasted between input files, but always assumed it wasn't very important. Recently I ommited it by accident, and noticed a reasonable difference in the band structure near the fermi energy (see attached). (this is a U and Au system, so the bands at the fermi energy are of f character if that is important). Should autolinengy be expected to change things this much? And what setting should...
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Thanks Vladimir, I believe elk returns only the G=G'=0 case, does it not? So is it correct to apply the operation to go from chi0 to chi, but only on the GG'=00 component? Or should we compute the interacting response function in real space, then transform and take the GG'=00 part? I have to admit I wasn't thinking about the G and G' aspect of chi when I phrased my question. I considered the matrix nature to be in the different components of the density and the perturbing field. So does this make...
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Looks like I'm missing something then; it's not obvious to me why the off-diagonal can't be done element-wise as in (with element (0,1) for example): chi_01=chi0_01/(1+v.chi0_01) Because chi_01 and chi0_01 are just scalar functions of q and omega aren't they? Harry
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Hi Sangeeta, Thanks for the reply. Yes, my indices were referring to response in components of the density (charge, mx,my,mz) to components of the field (v,Bx,By,Bz). Which I'm pretty sure is the convention Elk uses. Presumably the choice of whether or not to do it component-wise has a big impact on the result. Is there a good physical reason why plugging the full matrix into the equation is the 'correct' thing to do? Regards, Harry
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Hi All, Just reviving this thread to ask another related question about the interacting response function, chi, defined above by Sangeeta. Is chi calculated element-wise, or as a full matrix? So are the elements given by: chi_ij = chi0_ij/( 1+v.chi0_ij ) Or is that denominator a full matrix inversion? So the interaction mixes all of the elements of chi0. In case it wasn't already obvious, I'm still learning my way around response functions so any help is appreciated! Harry
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Thanks for the clarification Sangeeta. If I'm not interested in the interacting response function, is there a way of calculating only chi0, to save some computation time? Harry
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Hi All, I'm running task 330 to calculate the response function for a set of q vectors, with no xc kernel (fxctype=0). My expectation in this case was that the non-interacting response, CHI0_ij.OUT, would be the same as the interacting response, CHI_ij.OUT. But this isn't the case, all of the non-zero elements are different. I'm far from an expect on these types of calculations so I feel like my understanding is wrong. Can anyone help? Harry
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Thanks Michael! I think I have a better idea of what's going on now (I have to admit I'm a bit of a novice with the physics of crystal field splitting). It would certainly be a huge help if you're willing to share your code. Regards, Harry
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So are you saying that elk will cannot give me the DOS decomposed over the real atomic orbitals (linear combinations of spherical harmonics: dxy, dxz, dyz etc.)? It can only decompose the contributions of the different spherical harmonics? Can I get the DOS of the real orbitals from a linear combination of the spherical harmonic DOS?
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This is hopefully a simple question: The default projection for a PDOS is onto spherical harmonics Ylm, and they're divided up into contributions from different m in PDOS.OUT. Can I instead project onto the real orbitals? So for p states: px, py, pz. d states: xy, xz, yz etc.... Is this what lmirep does? If so what order are the contributions arranged in? Thanks!
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So is my non-self-consistent calculation necessary? Or is it sufficient to do a normal, self-consistent, converged ground state and then rely on wplot to do the finer interpolation of the Brillouin zone?
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Does anyone have any tips on this? Perhaps I have a misunderstanding of wplot
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Hi All, I'm a little confused about how the DOS calculation works. I assumed that task 10 is a primarily post-processing task and hence that it is relatively fast. So I've done a converged self-consistent ground state calculation, and then want to use the following input file to do a non-self-consistent calculation on a denser grid, then calculate the DOS. The problem is that this is taking a very long time. The nscf calculation part goes fine and finishes, but it seems to get stuck on task 10 for...
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Hi All, I'm a little confused about how the DOS calculation works. I assumed that task 10 is a primarily post-processing task and hence that it is relatively fast. So I've done a converged self-consistent ground state calculation, and then want to use the following input file to do a non-self-consistent calculation on a denser grid, then calculate the DOS. The problem is that this is taking a very long time. The nscf calculation part goes fine and finishes, but it seems to get stuck on task 10 for...
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Ah that makes sense, thanks!
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Thanks Lars! Another point I thought of... to which f states does the occupation matrix refer? The DFT+U addition acts on all f states (5f and 4f) as far as I'm aware, however there's no distinction here. From adding up diagonal elements in DMATMT.OUT and integrating under the f DOS, it seems as if DMATMT.OUT only includes the 5f states... again, am I missing something here? Regards, Harry
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Ah I see, thanks for the clarification. So the two columns are the real and imaginary parts respectively then? And I should expect the diagonal elements to be entirely real right? thanks, Harry
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Hi All, Just a little confused on what a specific column in DMATMT.OUT means. For the following exerpt from a DMATMT.OUT file, i get that the first two numbers in the header are spin indices, so this block is along the diagonal of the spin part of the occupation matrix, then the first two columns below are the two m_l quantum number indices. Following these though, why are there two more columns? I assumed there would be only three columns, where the third is the entry in the occupation matrix for...
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Hi Michael, Thanks for your detailed response :) So the total moment in the cell would be m=2<S>+<L>+(interstitial moment) ? where I get the interstitial moment from INFO.OUT? (Assuming it's not zero as in the above example). Also, I know this is more a physics question than about elk, but how might I calculate the total moment using <J>? And regarding your comment on muffin tins, you're suggesting I vary the muffin-tin radius and observe the convergence of the value in LSJ.OUT? Do I vary this from...
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Hi Michael, Thanks for your detailed response :) So the total moment in the cell would be m=2<S>+<L>+(interstitial moment) ? where I get the interstitial moment from INFO.OUT? (Assuming it's not zero as in the above example). Also, I know this is more a physics question than about elk, but how might I calculate the total moment using <J>? And regarding your comment on muffin tins, you're suggesting I vary the muffin-tin radius and observe the convergence of the value in LSJ.OUT? Do I vary this from...
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Hi All, I'm a little confused about the moments that are included in the INFO.OUT file. I interpreted the 'moments' section of INFO.OUT to be the entire magnetic moment in the unit cell. so for the following antiferromagnetic output for example: Moments : interstitial : -0.6070203810E-16 muffin-tins species : 1 (U) atom 1 : 0.6865555152 atom 2 : -0.6865555152 atom 3 : 0.6865555152 atom 4 : -0.6865555152 species : 2 (Au) atom 1 : 0.6560020819E-21 atom 2 : -0.6560020819E-21 atom 3 : 0.6560020819E-21...
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Correct. My understanding is that elk will not give you pressure as an output
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Hi All, Can anyone enlighten me on what task 105 is? The "nesting function"? There don't seem to be any examples on it . I'm hoping this is some representation of nesting vectors in the fermi surface, but I'm not sure how to interpret the output. Thanks, Harry
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Hi Surinder, One way of doing it is varying the lattice constant as you said, then plotting the energy per atom as a function of volume per atom and fitting this data with an equation of state E(V). The pressure is then given as a function of volume by the derivatve of the equation of state: p(V)=dE/dV. Regards, Harry
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Hi All, I want to play around with using different types of xc functionals, so I've couple of questions about the libxc implementation in Elk... I noticed that the exchange and correlation parts of the funcitonal have to be set independently, but there are functionals in the libxc_funcs.f90 file that look like they include both (based on the naming conventions). So if I want to use one of these does my elk.in flag look like: xctype 100 64 64 or: xctype 100 64 Also, are all of the functionals listed...
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Hi Michael, Thanks! I like the idea of using task 1 to go through U values so I'll give that a go. And since my understanding of DFT+U in Elk is clearly flawed, are you aware of a good reference for the implementation of DFT+U in Elk? Thanks, Harry
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Hi Michael, Thanks! I like the idea of using task 1 to go through U values so I'll give that a go. And since my understanding of DFT+U in Elk is clearly flawed, are you aware of a good reference for the implementation of DFT+U in Elk? Thanks, Harry
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Hi Lars, Thanks for the detailed response, I'd like to address all the points you made... Sorry for not being clear on the convergence. It reaches the maximum number of self consistent loops. At this point the energy is converged to the target precision but the KS potential is not. So i suppose your suggestion would be to further decrease beta0 then? For using task 1 instead of 0, do you mean to use a ground state density obtained with U=0? Or a lower value of U for which it has converged? And what...
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Hi All, I'm having some trouble getting this ferromagnetic state to converge with DFT+U. The input file below has U=6eV. It converged fine for U=0,2,4eV with Broyden mixing and a reducebf=0.75. After the 6eV one failed with the above settings I tried it with linear adaptive mixing and upped the reducebf to 0.85 as below, but I still can't get it to converge. This also failed for U=8,10eV. I'm not sure what other things I can tweak to try and get the convergence right... so any help is much appreciated!...
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Hi All, Subject says it all really. I'm doing a ground state run (tasks=0) and then want to resume this run (tasks=1) in a separate folder. To save me copying around files that aren't needed, which of the output files from the first ground state run are required for the resumption? I know that STATE.OUT is the main one. Thanks! Harry
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Thanks Michael! A silly mistake on my part, thanks for noticing it and thanks for the very quick response! :) Harry
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Hi all, I'm trying to use fixed spin moments for the first time and I'm running into some issues. I've got a supercell containing 3 magnetic atoms (the uranium), and I want to give them some amplitude modulated structure. My input file is as follows tasks 0 xctype 20 mixtype 3 autolinengy true rgkmax 7.0 gmaxvr 15 spinorb true spinpol true maxscl 200 nempty 15 fsmtype 2 mommtfix 1 1 0.0 0.0 1.0 1 2 0.0 0.0 -0.5 1 3 0.0 0.0 -0.5 sppath '/work/y07/y07/cse/elk/elk-4.0.15/species/' avec 8.987000000 0.000000000...
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Hi Lars, Apologies for being cryptic, attached is a plot of the interstitial dos...
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Hi Lars, Apologies for being cryptic, attached is a plot of the interstitial dos...
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Hi Lars, Apologies for being cryptic, attached is a plot of the interstitial dos...
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Hi all, I'm trying to do a spin-orbit DOS calculation on UAu2, and the interstitial...
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Hi all, I'm new to the field and trying to install my first package to have a go...
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