SeqQuest News (Latest version: 2.61k)

Recent news

• SeqQuest installed as computational tool in nanoHUB and memsHUB.
  
  
• Development version (coming Fall 2010): SeqQuest-2.62 Previous versions
  • 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.
  • Bugfixes/patches:

    There will be need for fewer patches this time!

    - we hope to have finally digested all the parallelism-driven memory restructuring

  
  
• Current production version: SeqQuest-2.61k (Mar08-May10) Previous versions
  • Automated optimization of net spin polarization
  • Molecular dynamics NVT thermostats matured, more user-controls
  • Some improved grid-routine parallelism
  • Bugfixes/patches:

    (a) 18Apr08 - bugfix: void at origin with floating orbitals (born: old)

    - 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:
  
  • NEB Tutorial
  • Bug Reporting
• 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.

Coming "soon"

• 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, ...

Wish list

• 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
• Anti-ferromagnetism
• 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
• f-orbitals
• Performance enhancements
  • "Dynamic" one-center analytic/grid corrections
  • New non-local integrals
  • New angular integrals for local three-center integrals