Elk Discussion

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Questions and answers for Elk users

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Topic	Posts	Views	Last Post
Sticky Elk Publications By J. K. Dewhurst on Fri Jul 29, 2016 07:42 AM	25	5104	By Xin Liang Tan on Tue Mar 18, 2025 05:58 PM
Sticky HowTo: Compiling and running Elk on a multi-node server By J. K. Dewhurst on Sun Sep 01, 2019 11:49 AM	24	6611	By Sahil Sharma on Fri Jul 14, 2023 10:03 AM
Sticky HowTo: Generating crystal structures with the spacegroup code By J. K. Dewhurst on Sun Aug 18, 2019 09:50 AM	8	4170	By ZXY on Mon Nov 15, 2021 09:10 AM
Sticky HowTo: Making and modifying species files By J. K. Dewhurst on Sat Aug 24, 2019 12:45 PM	7	2747	By Xiaomin Huang on Thu Jun 19, 2025 04:39 AM
lost convergence after rotation By Long Zhang on Mon Mar 30, 2026 08:34 PM	7	116	By Long Zhang on Fri Apr 24, 2026 04:49 PM
Elk vs VASP stresses By Chamara Somarathna on Tue Apr 21, 2026 02:59 PM	4	37	By Chamara Somarathna on Wed Apr 22, 2026 03:46 PM
X-ray absorption spectra (XAS) using the Bethe-Salpeter equation (BSE) By Jerry Li on Thu Mar 26, 2026 04:04 AM	2	45	By Markus on Fri Mar 27, 2026 09:58 AM
Coherence length By Krishnendu Mukherjee on Thu Mar 26, 2026 02:58 PM	1	22	By Krishnendu Mukherjee on Thu Mar 26, 2026 02:58 PM
Fermi-Dirac approximation in ELK (swidth) By Hanley Coath on Tue Mar 24, 2026 12:06 PM	3	35	By Hanley Coath on Tue Mar 24, 2026 05:09 PM
Generating a type-I afm lattice using spacegroup By Hanley Coath on Mon Feb 09, 2026 05:13 PM	4	96	By J. K. Dewhurst on Wed Feb 11, 2026 11:10 PM
Issue with wannier90-3.1.0 By jianyong on Fri Jan 23, 2026 05:37 AM	3	77	By Markus on Fri Feb 06, 2026 04:48 PM
How to do TDDFT calculation with q (momentum transfer) not zero By Hong Tang on Fri Jan 23, 2026 06:07 AM	3	97	By J. K. Dewhurst on Fri Feb 06, 2026 09:57 AM
Convergence issues with PBE and r2SCAN for ground state By Hong Tang on Fri Jan 23, 2026 05:54 AM	3	80	By Markus on Fri Feb 06, 2026 09:06 AM
Compile ELK 10.8.1 and Libxc.6.2.1 errors By Hong Tang on Mon Jan 19, 2026 09:27 PM	4	53	By Hong Tang on Fri Jan 23, 2026 05:57 AM
mBJ in latest version By Subrata Jana on Fri May 16, 2025 11:13 AM	19	372	By J. K. Dewhurst on Wed Jan 07, 2026 04:39 PM
non linear optics By Sangeeta Sharma on Thu Aug 30, 2012 07:32 AM	9	1950	By J. K. Dewhurst on Thu Dec 18, 2025 11:56 AM
Band ordering: spin polarized vs. non-collinear By Christoph Wolf on Fri Aug 17, 2018 07:06 AM	2	452	By Jerry Li on Wed Dec 10, 2025 12:40 AM
About the field and lattice paramter relation in TDDFT calculation By Zixuan Li on Fri Nov 28, 2025 07:47 AM	1	45	By Zixuan Li on Fri Nov 28, 2025 07:47 AM
The strange production of tag "tdxrmk" By Zixuan Li on Fri Nov 28, 2025 01:10 AM	1	36	By Zixuan Li on Fri Nov 28, 2025 01:10 AM
Extract the TDDFT-related data By Zixuan Li on Wed Nov 26, 2025 02:21 PM	3	52	By Zixuan Li on Thu Nov 27, 2025 09:59 AM
Laser parameter compare to the experiment By Zixuan Li on Thu Aug 07, 2025 08:41 AM	3	85	By Sangeeta Sharma on Thu Nov 27, 2025 09:47 AM
orbital polarization calculation By Long Zhang on Fri Oct 31, 2025 12:51 AM	6	137	By Long Zhang on Thu Nov 13, 2025 12:12 AM
energy unit in DOS and PDOS By Long Zhang on Tue Aug 26, 2025 02:29 AM	4	110	By Long Zhang on Thu Oct 30, 2025 11:10 PM
DOS of ferromagnetic Gd using dft+u By Long Zhang on Tue Aug 26, 2025 05:45 AM	4	149	By Long Zhang on Thu Oct 30, 2025 11:09 PM
Fixed spin moment calculations By lwollmann on Tue Aug 25, 2015 03:09 PM	3	1697	By Pankaj Verma on Tue Sep 23, 2025 10:20 AM

1 2 3 .. 55 > >> (Page 1 of 55)

Elk Discussion

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Help

Elk Users

Elk Publications

HowTo: Compiling and running Elk on a multi-node server

HowTo: Generating crystal structures with the spacegroup code

HowTo: Making and modifying species files

lost convergence after rotation

Elk vs VASP stresses

X-ray absorption spectra (XAS) using the Bethe-Salpeter equation (BSE)

Coherence length

Fermi-Dirac approximation in ELK (swidth)

Generating a type-I afm lattice using spacegroup

Issue with wannier90-3.1.0

How to do TDDFT calculation with q (momentum transfer) not zero

Convergence issues with PBE and r2SCAN for ground state

Compile ELK 10.8.1 and Libxc.6.2.1 errors

mBJ in latest version

non linear optics

Band ordering: spin polarized vs. non-collinear

About the field and lattice paramter relation in TDDFT calculation

The strange production of tag "tdxrmk"

Extract the TDDFT-related data

Laser parameter compare to the experiment

orbital polarization calculation

energy unit in DOS and PDOS

DOS of ferromagnetic Gd using dft+u

Fixed spin moment calculations

Elk Discussion

Forums

Help

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