Elk Activity
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Activity for Elk
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J. K. Dewhurst created a blog post
Elk version 10.9.5 released
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Elk released /elk-10.9.5.tgz
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Long Zhang modified a comment on discussion Elk Users
Dear Michael, I did not get that Warning about linearisation energy when I used rotavec to rotate. But I failed to reproduce your success when I directly use the rotated structure copied from GEOMETRY.OUT. I also tried rgkmax 7 and mixtype 1, still no luck. Here is the elk.in I used, with structure copied from GEOMETRY.OUT. tasks 0 maxscl 200 nwrite 50 epsengy 1.e-6 epspot 1.e-8 spinpol .true. spinorb .true. reducebf 0.95 sppath './species/' ngridk 24 24 24 rgkmax 8.0 gmaxvr 18.0 lmaxapw 9 lmaxo...
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Dear Michael, I did not get that Warning about linearisation energy when I used rotavec to rotate. But I failed to reproduce your success when I used the rotated structure copied from GEOMETRY.OUT. I also tried rgkmax 7 and mixtype 1, still no luck. Here is the elk.in I used, with structure copied from GEOMETRY.OUT. tasks 0 maxscl 200 nwrite 50 epsengy 1.e-6 epspot 1.e-8 spinpol .true. spinorb .true. reducebf 0.95 sppath './species/' ngridk 24 24 24 rgkmax 8.0 gmaxvr 18.0 lmaxapw 9 lmaxo 8 xctype...
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mfechner posted a comment on discussion Elk Users
two more small things to recommend: you should switch on reducebf, which decreases the applied magnetic field as you want to have at the end a computation without applied field. A value of 0.95 is good in most cases. In addition switching to linear mixing sometimes keep things also more stabe!
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Dear Long, I tried your case and can indeed confirm the issue. However, could you check whether, when you rotate, there are any messages in the standard output files such as: "Warning(occupy): minimum eigenvalue less than minimum linearisation energy : -44.32280382 -4.383400000 for s.c. loop 137" This suggests that there is an issue when you rotate. Instead of rotating the structure using Elk, I tried directly using the rotated structure. (You can find it in GEOMETRY.OUT and directly copy it into...
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Dear ELK users and developers, I am studying magnetic TbCo5 using dft+u, with the current version 10.8.16 of ELK. The elk.in is copied at the end of this message. I am basically doing the MAE thing for this 4f SOC system, but with bfcmt instead of bfieldc used in the given mae example, because I want to get the afm in unit cell state. The lattice vectors are like this: a1 and a2 in xy-plane and 120 degrees away, a3 on z-axis. |a1|=|a2|=a, |a3|=c. I managed to converge it when I set magnetic direction...
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Markus modified a comment on discussion Elk Users
Yes, there is an example for CaO in the examples folder. You need the core states as valence, i.e. you have to model them with local orbitals. There is a special species file for Ca in the example which shows you how to do it for the 2p states. These calculations are extremely expensive and need lots of RAM. Carefully optimize the initial and final states to keep the matrix size as small as possible and start with a very small number of k-points. XMCD is also possible, compare with the XMCD example....
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Yes, there is an example for CaO in the examples folder. You need the core states as valence, i.e. you have to model them with local orbitals. There is a special species file for Ca in the example which shows you how to do it for the 2p states. These calculations are extremely expensive and need lots of RAM. Carefully optimize the initial and final states to keep the matrix size as small as possible and start with a very small number of k-points. Best wishes, Markus
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Krishnendu Mukherjee posted a comment on discussion Elk Users
Dear All, Has anybody modelled the coherence length of superconductor using elk code. Any guidance will be greatly appreciated. Greetings, Krishnendu
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Jerry Li posted a comment on discussion Elk Users
Hello everyone, I am interested in computing X-ray Magnetic Circular Dichroism (XMCD) and X-ray Absorption Near Edge Structure (XANES) for magnetic semiconductors. Has anyone performed Elk calculations of X-ray absorption spectra (XAS) using the Bethe–Salpeter equation (BSE)? I would greatly appreciate it if you could share an example of your input files. Thank you in advance!
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Hanley Coath posted a comment on discussion Elk Users
Hello Markus, Thanks for pointing me towards the code, it was very useful.
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Hi Hanley, you can find it in the code, start from occupy.f90: https://elk.sourceforge.io/doxygen/html/occupy_8f90_source.html Then look for stheta.f90 and stheta_fd.f90: https://elk.sourceforge.io/doxygen/html/stheta_8f90_source.html and https://elk.sourceforge.io/doxygen/html/stheta__fd_8f90_source.html The argument of the standard Fermi-Dirac distribution is (efermi-e)/swidth, see line 64 of occupy.f90. This is the distribution, then the approximation to the smooth delta function is specified...
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In the elk manual, it says that the default function used when calculating the smooth approximation to the Dirac-Delta function (swidth), uses a Fermi-Dirac distribution. What is the exact form of the distribution used in the elk code? It doesn't seem to be referenced in the manual. Is it the standard Fermi-Dirac distribution? ie. f(z) = 1 / (1 + exp z−μ/kBT) or is it some other approximation of this function (such as: https://link.springer.com/article/10.1007/s11075-010-9397-6). If anyone knows,...
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Elk version 10.8.16 released
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Hi All, Don't forget to use primcell=.true. after you've set up your magnetic fields. Elk will then find the smallest unit cell which produces the same crystal. For example tasks 0 primcell .true. spinpol .true. ngridk 2 2 2 avec 9.230000000 0.000000000 0.000000000 0.000000000 9.230000000 0.000000000 0.000000000 0.000000000 18.46000000 atoms 2 : nspecies 'U.in' : spfname 8 : natoms; atposl, bfcmt below 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000000 0.00000000 0.00000000 0.50000000...
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Hi Markus, thanks for the response. I had literally just figured this out this morning when I opened my structure file with xcrysden, and was quite surprised to see a UN2 structure. Definitely a quick fix. Cheers
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Hi, your input is wrong, that is not UN, you made UN2 (with the wrong lattice constant). Replace the N position with 0.5 0.0 0.0, that gives you the correct structure and stoichiometry. Cheers, Markus
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Hi all, I am currently trying to use the spacegroup function to generate a lattice for a type-I, afm, fm-3m (fcc) structure (UN). I tried generating 2 unit cells in the z-direction, and then manually changing the b-fields on the individual U atoms so that they would be alternating with planes, but this didn't seem to work. I also tried before to just use the atoms block to do this, folowing the example given in the DFT+U examples for NiO, but I couldn't figure out how to translate this format to...
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Hi, did you comment this line: #SRC_W90S = w90_stub.f90 above the lines you have to uncomment? Is Wannier90 compiled with the same compiler? Cheers, Markus
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Hi, I'm not sure what the problem is. Elk should work fine with Wannier90 3.1.0. You could try using GFortran instead. Regards, Kay.
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Dear Hong, You can use task=320 and specify the q-vector with ! q-vector in lattice coordinates vecql 0.5 0.5 0.5 See elk/examples/TDDFT-optics/diamond-ALDA/. It is also possible to calculate the magnetic response at finite q using task 330. See elk/examples/TDDFT-magnetic-response/Ni-magnetic-response/ . Regards, Kay.
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Dear Hong Tang, 2D systems are generally quite demanding in terms of convergence with GGA and mGGA. Instead of playing with all the basis set and numerics parameters by hand, I would recommend to try highq=.true. and vhigh=.true. first. There can be discontinuities in the density at the MT boundaries, which can be resolved with tighter basis set parameters. These spoil the gradient calculation and lead to numerical instability. Also, try with smaller k-point grid first, so you get a feeling for the...
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Hong Tang posted a comment on discussion Elk Users
Dear ELK team, Could you please help em with this question? I posted it a while ago. Appreciate your help very much! Hong
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Dear ELK team, Could you please help me with this question? I posted it already a while ago. Appreciate your help very much! Best, Hong
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Dear ELK team, I just use ELK 10.8.1 for TDDFT calculation. I tried the Bulk LiF example. It worked. It seems to me the calculation is only for q=0 case, the optical case, the vertical excitation. I want to calculate EELS with different q, the non-zero momentum transfer cases. q is the difference of k between the valence state and the excited conducting state, Could you please let me know how to set the input for this kind of calculations in ELK? I couldn't find this information in the ELK manual....
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Yes, thank you so much, Markus. libxc 7.0.0 worked for elk 10.8.1.
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Dear ELK team, I am using ELK.10.8.1 to do a TDDFT calculation. For LSDA, my job can run smoothly and finish the Bootstrap kernel TDDFT calculation very quick 2-5 minutes on 1Node with 32 cores. However, when I use PBE, PBEsol, or r2SCAN (through Libxc.7.0.0, I find even for the ground state calculation "tasks =0", my job cannot converge even for over 17 hours. Please see my elk.in input below. Please also see my attached INFO.OUT file. You can see " RMS change in Kohn-Sham potential (target) Absolute...
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jianyong posted a comment on discussion Elk Users
Hi, I've installed elk-10.8.1 and elk-10.5.16 with libwannier.a copied in the src folder, and I uncomment the lines: SRC_W90S = LIB_W90 = libwannier.a My wannier90 version is 3.1.0 and it works with VASP. The Elk code was successfully compiled but the wannier90 interface cannot work. The out put of ldd elk is: linux-vdso.so.1 (0x00007ffc9b0e9000) libmkl_intel_lp64.so.2 => /opt/intel/oneapi/mkl/2023.2.0/lib/intel64/libmkl_intel_lp64.so.2 (0x00007f1516c00000) libmkl_intel_thread.so.2 => /opt/intel/oneapi/mkl/2023.2.0/lib/intel64/libmkl_intel_thread.so.2...
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... if I remember correctly, you have to use libxc 7.0.0 for elk 10.8.1. Please try this. Remember to compile libxc according to your preferred linking type (static or dynamic).
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I re paste my make.inc file: MAKE = make AR = ar Elk requires BLAS/LAPACK and fast Fourier transform (FFT) libraries. We recommend using optimised, mutithreaded BLAS/LAPACK libaries such as those provided by the Intel Math Kernel Library (MKL), OpenBLAS or BLIS. Elk can use either the Fastest Fourier Transform in the West (FFTW) or the MKL FFT. Both single and double precision versions of the FFT are needed. ------------------------------------------------------------------------------ Libraries...
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Dear ELK team, I am compiling ELK 10.8.1 with libxc.6.2.1 and wanner90v2. I use Intel compilers. It seems that my libxc was installed correctly. but ELK install report errors, see below. I attached my install script for ELK and Libxc. Please check them. Note, without libxc, I can compile ELK seemly correctly and can run the test examples. The errors occur when compile ELK with libxc. Please help me to find the problem. I appreciate your help very much! Best. Hong my make.inc for ELK: MAKE = make...
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Hi Jerry, Happy new year! I tried your input file and the sum is correct: you have to add all the components in the files. You can also enable dosmsum .true. to sum over the m degrees of freedom and just leave l components. Regards, Kay.
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Happy New Year, Kay! It seems to be a bug with DOS. I just tried the latest version 10.8.1 with NiTe2. SCF is converged! I added all PDOS components (including IDOS+Ni+Te1+Te2) but the sum is not equal to TDOS. See the attached input file and plot, please check. Many thanks Jerry
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Happy New Year, Kay! It seems to be a bug with DOS. I just tried the latest version 10.8.1 with NiTe2. SCF is converged! I added all PDOS components (including IDOS+Ni+Te1+Te2) but the sum is not equal to TDOS. See the attached input file and plot. Many thanks Jerry
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Elk version 10.8.1 released
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Dear Cuiju, That's correct: you take the square-root of the sum of squares of the real and imaginary parts. See Fig. 4 in Hughes and Sipe, Phys. Rev. B 53, 10751 (1996). Regards, Kay.
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cuiju yu posted a comment on discussion Elk Users
Dear Kay., Another quick question for you. I saw the tutorial about the optics properties compution. I just wanna confirm that the total SHG in GaAs compared with experiment data is subject to the the sum of the squares of the absolute values of the real and imaginary parts (i.e. the modulus of the complex number), right? Thanks a lot! Best regards, Cuiju!
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Dear Kay., Thank you so much! You help me a lot:) Have a nice day! Best regards, Cuiju
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A dense k-point set is required to converge the non-linear optical response. Here is a converged second-order susceptibility of GaAs using a 56x56x56 k-point set: Compare this to Hughes and Sipe, Phys. Rev. B 53, 10751 (1996). Input file attached. (The conversion factor of electric field from atomic units to c.g.s-Gaussian units (e.s.u) is 1.71525554062 × 10^7 statV/cm.) Regards, Kay.
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A dense k-point set is required to converge the non-linear optical response. Here is a converged second-order susceptibility of GaAs using a 56x56x56 k-point set: Compare this to Hughes and Sipe, Phys. Rev. B 53, 10751 (1996). Input file attached. (The conversion factor of electric field from atomic units to c.g.s-Gaussian units (e.s.u) is 1.71525554062 × 10^7 statV/cm.) Regards, Kay.
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do this question has been resolved?
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Elk version 10.7.8 released
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Hi Chris, Have you figured it out yet? I have the similar question. I want to plot the band structure with spin-up and spin-down separately, but don't know how to separate them from BAND.OUT. I think it might be good idea in the BAND.OUT of future version the spin-up and spin-down bands are printed in separated two columns side by side, in stead of just mixing them together. Thanks Jerry
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Zixuan Li posted a comment on discussion Elk Users
Dear all I wonder if I set a cirular light in the setting like A_x=sin(wt) A_y=sin(wt), however, my lattice paramter a&b are not forming a square. Do I get an effective cirular light in the real space? Or will the light becomes an ellipse light? zixuan
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Dear all I've set the tag "tdxrmk" to ".true." in my tddft calculation (using elk-10.5.16) and it produces the file XMAGK_TS0000xxxx.OUT However, some data in the file shows a confusing value, like the second and third line one, 0.4940656458-323 0.6952715471-309. How do I understand these value? 1 0.000000000 0.000000000 0.000000000 -0.2918872194 2 0.1111111111 0.000000000 0.000000000 0.4940656458-323 3 0.2222222222 0.000000000 0.000000000 0.6952715471-309 4 0.3333333333 0.000000000 0.000000000 0.000000000...
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Dear Sangeeta OK, thanks for your notification. zixuan
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Sangeeta Sharma posted a comment on discussion Elk Users
Hi Li, The incident fluence is written in file AFTED.OUT and can be compared to experimental incident fluence. However, you cannot determine the absorbed fluence and hence you cannot compare it directly to experiments. Sangeeta
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Dear zixuan, No it is not. You have to the the calculation again with tddos .T. Sangeeta
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Sorry, I recalculate the relation, the formula in the TDDFT module is right.
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Dear all I want to ask if I can extract(recalculate) some data from the finished TDDFT data, like the TDDOS data while I'm not setting tddos to .Ture. in the first run? zixuan
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Dear Prof. Nordström, Thank you very much to clarify this. Best, Long
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Lars Nordström posted a comment on discussion Elk Users
Yes Long, you are right in principle that makes sense. As it is implemented now you need DFT+U in order to calculate tensor moments, but you can set U to zero ... Depending on your choice of input (inptftu) it would correspond to: setting both U and J to zero (1) all l+1 number of parameters to zero (2 or 3) or U to zero (5). The first version (1) would still give a small DFT+U effect from higher Slater parameters ... I would recommend to always use version 5, but since no other code has it implemented...
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Dear all, I have a quick question about the fixed tensor moment (FTM) calculation. Does it always need to be carried out with dft+u with a finite value of U? or can I use it in a magnetic state calculation with SOC but without U? I am asking because the provided examples are all with a finite U. I am not sure if that's a must for FTM calculations. Thanks, Long
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Dear all, I have a question about the fixed tensor moment (FTM) calculation. Does it always need to be carried out in dft+u with finite U values? or can I use it in a magnetic state calculation with SOC but without U? I am asking because the provided examples are all with a finite U. I am not sure if that's a must. Thanks, Long
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Dear Prof. Nordström, Thank you for pointing me to the right place! At the moment my goal is to calculate magnetic properties of 4f compounds. I was suggested to exploit the fixed orbital polarization calculation, like, for example, the gga+soc+op calculation in https://iopscience.iop.org/article/10.1088/0953-8984/26/41/416001 where the authors used LMTO but I want to do the same with FP-LAPW. I had a quick read of the 2008 PRB. It’s very insightful. I think what I plan to do is completely contained...
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Dear Prof. Nordström, Thank you for pointing me to the right place! At the moment my goal is to calculate magnetic properties of 4f compounds. I was suggested to exploit the fixed orbital polarization calculation, like, for example, the gga+soc+op calculation in https://iopscience.iop.org/article/10.1088/0953-8984/26/41/416001 where the authors used LMTO but I want to do the same with FP-LAPW. I had a quick read of the 2008 PRB. It’s very insightful. I think what I plan to do is completely contained...
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Dear Prof. Nordström, Thank you for pointing me to the right place! At the moment my goal is to calculate magnetic properties of 4f compounds. I was suggested to exploit the fixed orbital polarization calculation, like, for example, the gga+soc+op calculation in https://iopscience.iop.org/article/10.1088/0953-8984/26/41/416001 where the authors used LMTO but I want to do the same with FP-LAPW. I had a quick read of the 2008 PRB. It’s very insightful. I think what I plan to do is completely contained...
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Dear Prof. Nordström, Thank you for pointing me to the right place! At the moment my goal is to calculate magnetic properties of 4f compounds. I was suggested to exploit the fixed orbital polarization calculation, like, for example, the gga+soc+op calculation in https://iopscience.iop.org/article/10.1088/0953-8984/26/41/416001 where the authors used LMTO but I want to do the same with FP-LAPW. I had a quick read of the 2008 PRB. It’s very insightful. I think what I plan to do is completely contained...
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Dear Long! I am not 100% sure what you are aiming at, but the paper you refer to discuss an implementation in Wien2k that is corresponding to the DFT+U implemented in ELK, with spherical invariance etc … (but if I recall correct the Wien2k implementation still uses a spherically non-invariant basis, in contrast to ELK.) The orbital polarization mentioned in Wien2k is probably another, pre-DFT+U, approach which is simpler but less correct, by Brooks et al. I compare these two approaches in a paper...
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Dear ELK users and developers, Is there a possible way to do the "orbital polarization" calculation of PRB 63, 235114 (2001) using ELK? Wien2k has it listed as an option of the orbitally dependent potential V_orb as function of (l,m). I notice we actually have the save variables (vmatmt, vmatmti, vmatmto from moddftu.f90), so I am wondering if one can do the same calculation in the dft+u mode with ELK. Thanks, Long
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Dear ELK users and developers, Do we have the functionality to do the "orbital polarization" calculation of PRB 63, 235114 (2001)? Wien2k has it listed as an option of the orbitally dependent potential V_orb as function of (l,m) in the muffin-tin (i.e. as an alternative to the V_orb used in dft+u). I am asking because I prefer to perform a calculation in the way of ELK. Adapting to Wien2k for my current project is not very practical. If this is not available yet, I noticed we already have, defined...
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I got it. Thank you both.
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Hi Markus, Thanks for your reply. Yes, I just figured this needs to be more or less adjusted to get what one desires. Thanks.
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Elk version 10.6.11 released
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Pankaj Verma posted a comment on discussion Elk Users
Dear Michael, You have used mommtfix where fixed moment to each atom (if required ) in a specific direction is assigned. So my question is that why we further need to give moment to each atoms in block where species is defined in last section of above code. I will be thankful for your suggestion. Regards Pankaj Verma
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Trishu Verma posted a comment on discussion Elk Developers
Hello Peter, Thank you for replying. I also checked the same on different machine and there it is generating same KPOINTS.OUT files, as expected. Therefore, I also think think that you are right, it may be because of some compilation issue. The version of elk is "10.4.5" compiled with intel 2021.4.0's mpiifort. I am attaching the make.inc file for your reference. Once again thank you for your important suggestion. Regards.
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Peter Elliott posted a comment on discussion Elk Developers
Hi Trishu, I tried your 2 input files and get the same kpoint grid for both. As you say, the kpoint grid shouldn't change if you just double your magnetic field. So that behavior shouldn't happen. I suspect the issue is with the compiler, but I don't have much knowledge about them. Could you give some more details on the version of ELK and the compilers and libraries you used. -Peter
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It would be really helpful, if anyone have any clue or suggestion regarding the same. Regards.
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Dear Sir/Ma'am, As per my understanding/knowledge, co-ordinates of k-points sampled should only depend upon crystal structure and symmetry, density of k-points(given by user) and if there is any shift or not. Please correct me if I am wrong. But I am getting sometime random total no. of k-points. I did just changed the external magnetic field and temperature. I am attaching, the elk.in and KPOINTS.OUT files for your reference. Is there any way to make elk use given KPOINTS.OUT instead of generating...
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Hi All, I don't think there was a bug -- the DOS code hasn't changed in a long time. The IDOS is defined to be the TDOS minus the sum of the PDOS components. Regards, Kay.
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Long Yu posted a comment on discussion Elk Users
Dear Jerry, Has this bug been fixed in the new version? Regards, Long
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What are you comparing to? Is it FLAPW calculations or maybe some sort of pseudopotential calculation? The basis sets play a big role in the description of localized states. You can tweak your convergence parameters by just setting high or vhighq and see what happens. Easier than testing all parameters individually. Once you get what you expect, you can try to find the responsible parameter.
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The x-axis is Hartree, so multiply by 27.211 to get eV. Note that in the spin polarized case, the DOS is in states / Hr / unit cell / spin! In the spin unpolarized case, the DOS is spin degenerate, so you get twice the number of states.
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TOP GUN posted a comment on discussion Elk Users
DOS UNITS https://sourceforge.net/p/elk/discussion/897820/thread/f832f6b7/?limit=25#eb4a
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It's noted in the code " DOS units are states/Hartree/unit cell". But the energy (horizontal) axis in PDOS_Sss_Aaaaa.OUT plotted out to be like in eV. Is it really eV or Hartree?
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Tried to adjust U with different values, those 4f states below Fermi level are always at around -6 eV or lower.
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Tried to adjust U with different values, those 4f states below Fermi level are always very low at around -6 eV or lower.
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Hi All, I am trying to calculate the ground state properties of ferromagnetic Gd, using dft+u. It has been studied before in the literatures, and it's expected to have occupied 4f states at around 4 eV below Fermi level. I tried to use ELK to reproduce the result but so far I am not successful. Can anyone tell me where I did wrong? The elk.in that I used is copied below. Thanks, Long ------------------------------ elk.in -------------------------------------- tasks 0 10 spinorb .true. spinpol .true....
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Tried to adjust U with different values, those 4f states below Fermi level are always very low at around -6 Har or lower.
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Hi All, I am trying to calculate the ground state properties of ferromagnetic Gd, using dft+u. It has been studied before in the literatures, and it's expected to have occupied 4f states at around 4 eV below Fermi level. I tried to use ELK to reproduce the result but so far I am not successful. Can anyone tell me where I did wrong? The elk.in that I used is copied below, and the attached picture is the PDOS I got. Thanks, Long ------------------------------ elk.in --------------------------------------...
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Hi All, I am trying to calculate the ground state properties of ferromagnetic Gd, using dft+u. It has been studied before in the literatures, and it's expected to have occupied 4f states at around 4 eV below Fermi level. I can't reproduce the result using ELK. Can anyone tell me where I did wrong? The elk.in that I used is copied below, and the attached picture is the PDOS I got. Thanks, Long ------------------------------ elk.in -------------------------------------- tasks 0 10 spinorb .true. spinpol...
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Zhiwei Li posted a comment on discussion Elk Users
Dear Kay, Thank you for your test. I made some further calculations using your settings and your results is reproduceable. However, when I turn on dft+u with the following set: dft+u 1 4 1 2 5 The magnetic moments will start from the c-axis direction and relax to the ab-plane direction in the end with about 10 T external field. Best regards, Zhiwei
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It's noted in the code " DOS units are states/Hartree/unit cell". Just want to confirm so that means the horizontal axis in PDOS_Sss_Aaaaa.OUT is in Hartree? Thanks. Edit: it's confirmed.
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Hi All, I am trying to calculate ground state properties of ferromagnetic Gd, using dft+u. The PDOS is expected to have occupied 4f states at around 4 eV below Fermi level. I have not been successful in reproducing this feature. Appreciate any help/suggestion to help to tune this calculation. The elk.in that I used is copied below, and the attached picture is the PDOS I got. Thanks, Long ------------------------------ elk.in -------------------------------------- tasks 0 10 spinorb .true. spinpol...
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It's noted in the code " DOS units are states/Hartree/unit cell". Just want to confirm so that means the horizontal axis in PDOS_Sss_Aaaaa.OUT is in Hartree? Thanks.
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Hi All, Is the energy unit (in horizontal axis) in DOS and PDOS eV or Hartree? I would like to confirm this but can't find it explicitly said anywhere. Thanks, Long
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Hi All, Is the energy unit (for horizontal axis) in DOS and PDOS eV or Hartree? It looks like eV instead of Hartree. I would like to confirm this but can't find it explicitly said anywhere. Thanks, Long
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CY ZHUNG modified a comment on discussion Elk Users
Using ifx on Fedora 42 with 4 cores laptop and optimized with -O2 level, all tests can passed. Because it only suport -O2 level optimization. The problem may be the compitable between elk and ifx, i think.
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Using ifx on Fedora 42 with 4 core laptop and optimized with -O2 level, all tests also could passed. Because it only suport -O2 level optimization. The problem is compitable between elk and ifx, i think.
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Using ifx on Fedora 42 with 4 core laptop and optimized with -O2 level, all tests also could passed. Because it only suport -O2 level optimization. The problem is compitable between elk and ifx i think.
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Using ifx on Fedora 42 with 4 core laptop and optimized with -O2 level. all tests passed. because it only suport -O2 level optimization. I think it is compitable problem between elk and ifx.
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Dear ELK users and developers, I am looking for instruction/idea to do a post-processing thing for a project of mine. Thanks in advance for any suggestion. Assume I have done a proper ground state calculation for some crystal structure ABO3, using APW+lo basis for example. I want to do an inner product of the eigen state, psi(k,n), with a free-atomic orbital Orb (e.g. s, px, py, pz .... ) at site A or B or O. Something very very close to free atomic orbital probably will do too. Anyway, if the Orb...
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