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专业: 凝聚态物性 II ：电子结构

[交流] 【分享】elk1.0.16更新已有1人参与

elk-1.0.16
-fixed problem in linear optics calculations for metals - thanks to Antonio Sanna, Fabio Bernardini and Sandro Massida for pointing this out
-FC and LN added option for automatic determination of APW linearisation energies (use 'autolinengy=.true.')
-Marty Blaber made a script which allows for semi-automatic labeling of the vertex locations with gnuplot (found in the 'elk/utilities' directory)
-FC and LN fixed problem with some compilers when writing FERMISURF.OUT
-FC and LN fixed problem with writing XCrysDen Fermi surface plots
-Anton Kozhevnikov found and fixed a problem with the generation of the irreducible representation file 'ELMIREP.OUT'
-Torbjörn Björkman added a new routine which automatically determines the smearing width from the k-point density. See 'autoswidth' in the manual and the example 'Nb-autoswidth' for details
-added a constant electric field E in the form of a saw-tooth potential: set the vector 'efieldc' (experimental)
-added a constant vector potential A to the Hamiltonian to generate constant currents: set the variable 'afieldc' (experimental)
-FC and LN fixed problem with a spin-polarised GGA routine
-FC and LN pointed out that the energy term associated with the excess charge compensating background should be zero. This term has now been removed
-code now more memory efficient thanks to smarter array allocation
-the variable 'rgkmax' can now be made arbitrarily large without risk of instability
-removed variable 'cfdamp'
-Anton Kozhevnikov pointed out that the radial functions were being redundantly calculated for equivalent atoms -- now fixed
-Anton Filanovich added several questions to the FAQ
-scissors correction (given by the variable 'scissor') now applied consistently immediately after the generation of the eigenvalues
-FC and LN removed the spherical harmonic transform matrices with rank lmmaxapw
-added dielectric function calculation for arbitrary q-vector, see 'LiF-Yambo' example (experimental)
-by setting 'gmaxvr=0', the G-vector cut-off for the potential and density is automatically determined from 'gmaxvr=2*gkmax+epslat'
-various bug fixes, simplifications and optimisations
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http://sourceforge.net/projects/elk/files/

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