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Electron poor materials research group

Electron poor materials research group. Group meeting Dec 9, 2010 Theory- Si. Symmetry break bader analysis. Procedure. 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.

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Electron poor materials research group

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  1. Electron poor materials research group Group meeting Dec 9, 2010 Theory- Si. Symmetry break bader analysis

  2. Procedure • 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.

  3. INCAR_static System = Si SIGMA = 0.01 #RECOMMENDED MINIMUM SETUP PREC = ACCURATE #PRECISION ENCUT = 320 LREAL = .FALSE. #.FALSE. MEANS USE RECIPROCAL LATTICE ISMEAR = 0 #USE GAUSSIAN SMEARING #FOR GW CALCULATIONS #LOPTICS = .TRUE. #NBANDS = 96 #FOR BADER ANALYSIS LAECHG=.TRUE. NGXF = 120 #USE 6X NGX for bader analysis NGYF = 120 NGZF = 120

  4. POSCAR - broken 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 2 Direct 0.0250000000000000 0.0250000000000000 0.0250000000000000 0.2250000000000000 0.2250000000000000 0.2250000000000000 +0.025 -0.025

  5. POSCAR - broken

  6. Si:ACF.dat, Symmetry and Broken 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 brokensymmetry # 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

  7. Si:ACF.dat, Symmetry and Not 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

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