Elk version 1.3.20 released

Dear All,

Elk version 1.3.20 has just been released.

This release is mainly for bug fixes and minor changes.

Best wishes,
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark and Hardy Gross

-added directionality to the TDDFT code; thanks also to Vladimir Nazarov for discussions
-a pre-print is now available for the new TDDFT 'bootstrap' kernel: arXiv:1107.0199v1 [cond-mat.mtrl-sci]
-added the scissor correction to the RPA inverse dielectric function in EPSINV_RPA.OUT
-fixed a problem with running geometry optimisation with MPI; thanks to
Arkady Davydov and Antonio Sanna for discussions
-geometry optmimisation has changed: now the geometry, interatomic distances, final total energies and forces are stored for each optimisation step in GEOMETRY_OPT.OUT, IADIST_OPT.OUT, TOTENERGY_OPT.OUT and FORCES_OPT.OUT
-removed geometry optmisation from the ground-state calculation and put it in a separate subroutine
-reduced pseudocharge density constant (lnpsd) because the spherical
bessel function order could be too large; may change total energies slightly
-q-points and weights written to QPOINTS.OUT
-minor changes and optimisations

Posted by John Kay Dewhurst 2011-07-13

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