[交流] 【分享】elk-1.3.2 已有9人参与

详细更新在7楼
elk-1.3.2
-linear response time-dependent density functional theory (TDDFT) now available for calculating the q->0 dielectric response; see the example 'LiF-TDDFT' (experimental)
-fixed a problem with the BSE calculation which made the response function too large
-added the possibility of using arbitrary states in the BSE kernel thanks to discussions with Markus Meinert; this enables the calulation of core state BSE spectra; see the example 'CaO-BSE-core' (experimental)
-MM also added an x-ray magnetic circular dichroism (XMCD) example: 'Fe-XMCD'
-BSE calculations are now faster, thanks to discussions with MM
-Alexey Baranov made several changes to the structure factor code, including adding an energy window, 'wsfac', for the calculations; see the example 'MnO-str-factors'
-Tyrel McQueen suggested a way to speed up the Hartree-Fock calculation; this has been implemented and also considerably speeds up OEP and RDMFT
-TMcQ also made some ongoing changes to the hybrid functional code
-made the radial Dirac and Schrodinger integrators yet more stable; thanks to AB and Frank Wagner for discussions
-fixed a problem with the ordinary RPA dielectric function; only affects calculations which have a scissor shift which made epsilon slightly too small
-real symmetric diagonalisation now used for the first-variational eigenvalue problem for crystals with inversion symmetry; this can speed up the calculation by a factor of three; this is thanks to discussions with Lars Nordstrom; Important: the atomic basis may be shifted to a different position and old output files may need to be reconverged
-fixed a stability problem which occurs when using GGA functionals by removing G-vector truncation of the effective potential introduced in version 1.0.16; thanks to Greg Walker for discovering this
-LDA+U calculations are now faster thanks to fast evaluation of the atomic density matrix
-Broyden mixing scheme now available: this seems to be both fast and stable (use 'mixtype=3')
-removed Anderson mixing
-improved starting guess for the density in ground-state calculations
-upgraded to LAPACK 3.3.1
-various optimisations and simplifications
Notes for developers
-the arrays haa, halo, hlolo, oalo, ololo are now smaller and the indexing has been rearranged

Originally posted by gongjijun at 2011-06-01 23:59:07:
请问主要是在结构优化还是能量scf时提高的，大约能提高多少？

另：elk 的结构优化好像不能优化晶胞尺寸，是不是这样？

[ Last edited by gongjijun on 2011-6-2 at 00:01 ]

Originally posted by 锐利的碎片 at 2011-01-16 13:33:57:
elk-1.2.15
-SS and JKD added the Bethe-Salpeter equation (BSE) for linear optics calculations. This feature works with LDA+U, magnetism and spin-orbit coupling. It is also parallelised with MPI an ...

Originally posted by mengfc at 2011-04-02 23:52:04:
这是免费的吗？