Quasiatomic Orbital &mdash Data Archive
Qian2008 
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 QO Data:
 "input/" folder holds two types of input:
 (a) python scripts for Dacapo DFT electronic ground state
calculations (band structure and density of states)
 (b) "QOInput.m": matlab script for postprocessing of DFT
data and QO construction
 "output/" folder holds:
 (a) "DFTresult.nc": DFT ground state information in the NetCDF
format
 (b) "QO/": raw data of QO construction and analysis in MAT
(Matlab) or XSF/BXSF (XCrySDen) format, including
 QO orbitals
 Band structure (total/QOprojected)

Density of states (total/QOprojected)
 Mulliken overlap
population matrix
 Bond order matrix
 Fermi surface
 (c) "Figure/": isosurface plots and data figures of the
above raw data
 Note that the quasiatomic orbital construction for all the
data here are using our new QO method, which is specified by
"Input.CombineScheme =
['Direct'];" in the input file "QOInput.m". We are
NOT using the original Lu and Ruedenberg's QUAMBO method in
this manuscript.
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