This version fixes a problem with Fermi surface plotting which was introduced in the previous release.
Also, E. K. U. Gross is now a main developer of Elk.
J. K. Dewhurst, S. Sharma
L. Nordstrom, F. Cricchio, F. Bultmark
E. K. U. Gross
Elk version 1.0.16 has just been released and is available from
This version has a variety of new features and several bugs have been fixed.
As usual, we have also tried to make it simpler and faster than the
J. K. Dewhurst, S. Sharma, L. Nordstrom, F. Cricchio and F. Bultmark
Elk version 1.0.0 has been released. The code is now officially out of beta.
Kay Dewhurst, S. Sharma, L. Nordstrom, F. Cricchio and F. Bultmark
This is a minor update to Elk which fixes a few problems with the new LDA+U implementation.
Also the generalised gradient approximation (GGA) is now consistent with non-collinear magnetism (i.e. the exchange correlation energy is invariant under a global spin rotation).
In other news, we are pleased to announce that the cover of this week's (September 4) Physical Review Letters was generated with the Elk code.... read more
Elk version 0.9.278 is now available from http://elk.sourceforge.net/
The main change in this release is an extension of the LDA+U functionality, specifically:
-parameters of LDA+U calculation can now be provided in 5 different ways:
1 - U and J
2 - Slater parameters
3 - Racah parameters
4 - Yukawa screening length (individual determination of Slater parameters through a screened Yukawa potential; in this way the number of free parameters is reduced to one, see Phys. Rev. B 80, 035121 (2009))
5 - U (and automatic determination of the corresponding Yukawa screening length to determine the Slater parameters as in (4))... read more
-changed the adaptive mixing algorithm back to older version, after extensive testing by F. Cricchio
-upgraded to LAPACK 3.2.1 (Elk is still compatible with all LAPACK 3.x versions)
-improved the ELNES code: now more accurate and runs at least 10 times faster
-added new input variable emaxelnes which is the maximum allowed initial-state energy used when calculating the ELNES cross-section
-added/modified several ELNES examples (cubic BN, fcc Cu and Pu)
-removed the input variable spfname from the Spacegroup code since it is unnecessary
-added new input variable epsband, which allows the tolerance of the band energy search to be set
-reduced the band energy search tolerance from 10-5 to 10-6, which should improve energy convergence
-added new task (14) which plots the smooth Dirac delta and Heaviside step functions used by the code to calculate occupancies
-improved speed and simplicity of code in several areas
-added two new test cases
Notes for developers
-routine genbeffmt must be called before calling seceqn
Development of the current edition of the EXCITING FP-LAPW code has ended and instead will continue with the Elk code. Notification of new releases, features and bugs in the Elk code will be sent to both the old EXCITING and new Elk mailing lists. Forum activity is now suspended for EXCITING but is available for Elk.
Elk version 0.9.256 is available from http://elk.sourceforge.net/
This version is considerably faster and now contains a full test suite.... read more