SeqQuest News (Latest version: 2.61k)
- SeqQuest installed as computational tool in
- Development version (coming Fall 2010): SeqQuest-2.62
- distributed parallelism enabling large cells with more k-points (w/ACP)
- band structure facility in code (AHE)
- vgfixed - new atom1-atom2-vector constraints for geometry relaxation
- shape-constrained cell volume optimization
- spin-AM05 (Rudy Magyar)
- default grid range cutoff parameter extended from 2d-7 to 2d-8
This will lead to slight numerical differences from previous versions.
Needed to more dependably converge stress/cell-opt and surface energy calculations.
- There will be need for fewer patches this time!
- - we hope to have finally digested all the parallelism-driven
- Current production version: SeqQuest-2.61k (Mar08-May10)
- Automated optimization of net spin polarization
- Molecular dynamics NVT thermostats matured, more user-controls
- Some improved grid-routine parallelism
- (a) 18Apr08 - bugfix: void at origin with floating orbitals
- - with sizable void at cell origin with floaters, grid errors
- (b) 2May08 - parallel version consistency bug (born: 2.61)
- - parallel multi-k metallic population code would crash
- (c) 17May08 - parallel spin memory allocation error (born: 2.61)
- - parallel spin calculation would give (obviously) nonsense results
- (d) 24May08 - tweak memory allocations to enable large spin calcs
- - adjusted pointers to enable larger spin calcs (esp. parallel)
- (e) 2Jun08 - fix to patch (a) (born 2.61a)
- - if triggered, caused code to stop with improperly set flag
- (f) 28Aug08 - another patch to (a), and ASD tune
- - if triggered, real solver failed (leading to failed SCF);
and ASD initial atomic masses forced to be one (not atomic mass)
- (g) 4Sep08 - error fixed: GGA with left-handed cell vectors (born 2.55a)
- - with left-handed cell vectors, GGA calculation would fail
(previously fixed in 2.53h, bug reinserted 2.55a)
- (h) 23Sep08 - error fixed: grid memory assembly (born 2.61c)
- - if triggered, code asked for too much memory; else, no effect
- (i) 30Sep08 - error fixed: pop uninitialized variable (born 2.61)
- - if triggered, code would stop with ER/pop error; else, no effect
- (j) 26Jan09 - error fixed: "do post" crash on select platforms
- - compiler/platform-dependent, if triggered crashed with seg-fault
- (k) 29May10 - error fixed: file compatibility with post-processing
- - the post-processing code PROP1E would not work with lcao.post file
- Web pages expanded:
- Atom library updates:
- New: PBE: Ar, Kr, Xe (Sep10).
- New: AM05: Ni, Fe (Jan08), P,S,Cl, B (Apr08).
- Replaced: Sc,V,Ti, and all 4d- and 5d- TM's, both LDA and PBE (Sep07)
- partial core correction expanded so as to get converged (with respect
to pcc) magnetization energies for TM's in spin-polarized calculations.
- Post-processing: band structure
- More data-parallel/k-parallel to enable larger calculations in parallel
- Time-dependent DFT (in collaboration with Lund Univ. and AFRL)
- Electrochemistry features - coupled DFT-solvation models
- More web pages: output manual, defect manual, atom-building, ...
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- TD-DFT, linear response, GW
- More parallelism, all levels: Fine-grain scalable, threads
- Parallel eigensolvers (scalable for QM regime)
- Constrained cell optimization.
- Spin-orbit coupling
- Expanded AM05 and BLYP atom library
- New functionals - surface, dispersion-capable.
- Exact exchange (EXX) and hybrid functionals
- Linear scaling solver in production code
- Projector operators and atomic hyperfine
- QM/MM coupling
- Performance enhancements
- "Dynamic" one-center analytic/grid corrections
- New non-local integrals
- New angular integrals for local three-center integrals
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Last updated: September 14, 2010