SeqQuest News

Recent news

  • SeqQuest publicly available as computational tool on web portals: nanoHUB and memsHUB.
  • Lanthanides (PBE), complete PBE library from H through Bi
  • Current production version: SeqQuest-2.68 (June-2018)
    • Expanded//unified SLICs geometry constraints (+bond,layers,multiple)
    • Fix idle-proc solver bug
    • Transferred to git-repo
  • Previous production version: SeqQuest-2.67 (Aug15-Dec15)
    • Label-selected atoms in specifying constraints in geometry
    • Graceful NEB exit upon stall (image scf failure)
    • Gamma-point add-on in post-scf
    • Bugfixes (null bands, fft exception, et al.)
  • Earlier production version: SeqQuest-2.66 (24Apr15)
    • Primary purpose and effect: reduce disk I/O footprint in parallel runs
    • Option to input geometry from separate file “lcao.geom_in” (see geomfile option in setup phase)
    • Turn scf-guess default to OFF for complex (to avoid known error in gesser)
  • Old version: SeqQuest-2.65d (Aug13-Dec14) Version history
    • C6-based van der Waals corrections (Grimme’s D2, and Kim/Goddard ULG)
    • Improved cell optimization, and more constraints for cell optimization
      – more stable (and faster) cell minimizations, more means to constrain cells
    • Default settings recalibrated – with numerical differences
      • Grid range parameter extend from 2d-7 to 2d-8
        – This will lead to slight numerical differences from previous versions
        – To recover pre-2.65 results, set “cutgrd” to 2.d-7
        – Needed to more dependably converge stress/cell-opt and surface energy calculations. – Test suite updated to reflect changes in defaults
      • Other cutoffs (e.g., force convergence, scf convergence) also modified
    • Bugfixes/patches:(a) 24Sep13 – NEB+LMCC fix, and output cell enthalpybugfix: lmcc crystal reference file to all image masters (not just NEB master)
      diagnostic: Output enthalpy (E+PV) in cell optimizations (and when requested)(b) 5Feb14 – broken BLAS calls, band labelsbugfix: fixed broken BLAS calls in some new branches of cell opt
      diagnostic: fix band labeling in band structure output(c) 9May14 – fix vdw-data inputbugfix: job-stopping bugs in reading vdw parameters from input file(d) 15May14 – fix band structure calculationbugfix: intermittent seg-fault/crazy-results from a coding error
  • Old version: SeqQuest-2.64 (Jul13)
    • k-distributed parallelism, including solvers, enabling larger cells with more k-points
      – 500-atoms with many k-points routine, 1000-atoms practical
    • Built-in (post-scf) band structure facility (thx to AHE and ACP)
  • Old version: SeqQuest-2.63b (May12-Feb13)
    • Parallel performance: k-parallel scf, and k-point distributed memory
      – enablss large number of k-points for large cell sizes in parallel
    • Simple double-layer (charged slab) boundary conditions
    • Bugfixes/patches:(a) 16Jan13 – bugfix: parallel solver memory distribution for small 4-proc problems(b) 26Feb13 – bugfix: harmonized stripe parallel vs. full in different parts of code
  • Old version: SeqQuest-2.62 (Feb12)
    • Improved parallelism: stripe-parallel atomic 2-, and 3-center matrix elements
    • Axis-based volume constraints (vgfixX)
    • Fixed-shape (i.e. isotropic) cell-volume optimization
    • spin-AM05 (Rudy Magyar)
  • Web pages expanded:
  • Atom library updates:
    • New: PBE and LDA: “long-tail” carbon atoms (for long-range, e.g. graphite, vdW calculations)
    • New: Lanthanides for PBE (full library from H through Bi) [Mar2014]
    • Expanded: AM05 (Check library)
    • Replaced: various (what is free comes with no guarantee—check file documentation)

Coming “soon”

  • Local exact exchange, HSE (coming in 2.69)
  • More parallelism (memory distribution, I/O-reducing)

Wish list

  • TD-DFT, linear response, GW
  • Electrochemistry features – coupled DFT-solvation models
  • More parallelism, all levels: Fine-grain scalable, threads
  • Parallel eigensolvers (scalable for QM regime)
  • Spin-orbit coupling
  • Anti-ferromagnetism
  • Expanded AM05 (steadily) and BLYP (not-so-much) atom library
  • Projector operators and atomic hyperfine
  • Linear scaling solver in production code
  • 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