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IntroductionExample: reaction of hydrogen and ethyleneUsing the "climb" optionCalculations with periodic boundary conditionsAdditional issues Introduction The purpose of this Tutorial is to introduce the user to the effective use of the NEB (nudged elastic band) method for finding transition states. It is recommended that the user be somewhat familiar with...

SeqQuest publicly available as computational tool on web portals: nanoHUB and memsHUB.Lanthanides (PBE), complete PBE library from H through BiCurrent production version: SeqQuest-2.68 (June-2018)Expanded//unified SLICs geometry constraints (+bond,layers,multiple)Fix idle-proc solver bugTransferred to git-repoPrevious production version: SeqQuest-2.67 (Aug15-Dec15)Label-selected atoms in specifying constraints in geometryGraceful NEB exit upon stall (image scf failure)Gamma-point add-on in post-scfBugfixes...

Note The only atom PP explicitly created within PW91 thus far are for Pt and Al. While it is usually not healthy to use a PP built with one functional (PBE) in calculations using a different functional (PW91), if you must use PW91, use a PBE (rather than an LDA)...

The purpose of this Style Manual is to enforce clarity and consistency in coding style for SeqQuest development. Clear code is easier to develop further - rebugging (to add features), and debugging (to find and fix the bugs that inevitably arise in an actively developed and used code) - and...

The one-electron properties code was developed by Art Edwards (AFRL). This page provides guidance in using the PROP1E one-electron properties post-processing code. Functionality PROP1E computes atomic electron populations and a total density of states from a DFT calculation. In addition, it can compute an projected density of states: atom-resolved, angular-momentum...

SeqQuest is a general-purpose electronic structure code to compute energies and forces for periodic surfaces (slabs) or solids, or finite molecules. SeqQuest uses density functional theory (DFT), and is capable of calculations using either LDA or GGA, with or without spin-polarization. It will do energy minimization of atomic positions through force...

On occasion, the code may fail to perform the function you desire. It might crash, or it might give (unpleasantly) surprising results. This page tells you how to set up a useful bug report, one that will result in getting you up and running again as quickly as possible. The...

This page gives a description of the "run phase data" input section that modifies all the default parameters in the code that affect the scf calculation. The entire run phase section input is optional. The geometry relaxation and cell optimization input modules can be invoked from within the run phase...

This page gives a description of the SeqQuest "setup phase" input section. It sets up atom positions and types, cell vectors, symmetries, Brillouin Zone sampling, etc., that define a QM calculation. It attempts to handle the many interdependencies among the various input options (e.g., one needs a k-point sample for...

IntroductionExamplesExample: A basic input fileHexagonal symmetries and BZ samplingPicking a density functional (and spin)Symmetry: Point groupsScaling functions I: periodic scalingScaling functions II: direction-specificSCF parametersAtomic relaxationRelaxation parametersLattice coordinatesCell optimizationClean relaxed slabAdsorbed atomsAliasing atom typesRelaxing the geometryExternal electric field Introduction The purpose of this tutorial is to introduce the user to the...

The following are a sequence of examples of symmetry input to the code for a variety of different crystal structures. Note that the specification of symmetry depends on the location of the high-symmetry point and the cell shape. For example, note the different representations of the HCP symmetry below depending...

SeqQuest is an electronic structure code developed at Sandia National Laboratory in an effort led by Peter A. Schultz. The success of any significant coding effort such as SeqQuest is not the work of a single individual, but is due to the contributions, both knowing and unknowing, of a large number...

Molecule Tutorial This Tutorial discusses the construction of input file for molecules. Using a variety of molecules, it describes the special considerations that go into constructing true finite boundary conditions in a supercell code, and illustrates the use of successively more sophisticated input to aid ease of use and to...

This page provides descriptions of how to set up input files and run the Quest program. The first-time user of the code will benefit most by beginning with the Tutorials. The Tutorials go through a step-by-step process of constructing a sequence of examples -- fully valid input files -- that...

This page gives a description of how to invoke and manipulate C6-based vdW corrections, The vdw_potential is invoked in the setup phase of the input, and then later in that section can be reconfigured. The code implements two different C6-based vdW corrections, which the user should cite according to which is selected:...

Recent SeqQuest code version history Version 2.61k (Mar08-Jun10)Automated optimization of net spin polarizationMolecular dynamics NVT thermostats matured, more user-controlsSome improved grid-routine parallelismBugfixes/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:...