Electron poor materials research group

Group meeting Dec 9, 2010

Theory- Si. Symmetry break bader analysis

Break the symmetry of Si by adding a slight atomic shift in POSCAR

Perform a static calculation on the target structure.

Calculate the bader analysis for the compound.

Compare to non-symmetry broken Si.

System = Si

SIGMA = 0.01

#RECOMMENDED MINIMUM SETUPPREC = ACCURATE #PRECISIONENCUT = 320 LREAL = .FALSE. #.FALSE. MEANS USE RECIPROCAL LATTICEISMEAR = 0 #USE GAUSSIAN SMEARING

#FOR GW CALCULATIONS#LOPTICS = .TRUE.#NBANDS = 96

#FOR BADER ANALYSISLAECHG=.TRUE.NGXF = 120 #USE 6X NGX for bader analysisNGYF = 120NGZF = 120

Basis file from gf2k2vasp 3.86702349411230 0.7071067811865470 0.7071067811865470 0.0000000000000000 0.0000000000000000 0.7071067811865470 0.7071067811865470 0.7071067811865470 0.0000000000000000 0.7071067811865470 Si 2Direct 0.0250000000000000 0.0250000000000000 0.0250000000000000 0.2250000000000000 0.2250000000000000 0.2250000000000000

+0.025 -0.025

Symmetric # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 0.0000 0.0000 0.0000 3.9681 1.1316 20.2891 2 1.3672 1.3672 1.3672 4.0319 1.1051 20.6007 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 8.0000

broken symmetry # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 0.1367 0.1367 0.1367 4.4975 1.0526 22.7186 2 1.2305 1.2305 1.2305 3.5025 0.7001 18.1712 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 8.0000

Symmetric # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 0.0000 0.0000 0.0000 3.9681 1.1316 20.2891 2 1.3672 1.3672 1.3672 4.0319 1.1051 20.6007 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 8.0000

ISYM=0 symmetry# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 0.0000 0.0000 0.0000 3.9468 1.1051 20.1967 2 1.3672 1.3672 1.3672 4.0532 1.1316 20.6931 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 8.0000