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Electron poor materials research group Group meeting Dec 2, 2010 Theory- VASP simple GW calculations on Si and GaAs.

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Presentation on theme: "Electron poor materials research group Group meeting Dec 2, 2010 Theory- VASP simple GW calculations on Si and GaAs."— Presentation transcript:

1 Electron poor materials research group Group meeting Dec 2, 2010 Theory- VASP simple GW calculations on Si and GaAs

2  Perform a static calculation on the target structure.  Take the WAVECAR WAVEDER and CHGCAR from the static calculation and then execute the GW calculation.  These runs were done on saguaro using 16 processors.  KPOINT grid: 6X6X6 gamma  Number of Bands: 150

3 System = Si SIGMA = 0.01 #RECOMMENDED MINIMUM SETUP PREC = NORMAL #PRECISION ENCUT = 320 #LREAL =.FALSE. #.FALSE. MEANS USE RECIPROCAL LATTICE ISMEAR = 0 #USE GAUSSIAN SMEARING LOPTICS =.TRUE. NBANDS = 150

4 System = GaAs SIGMA = 0.01 #RECOMMENDED MINIMUM SETUP PREC = NORMAL #PRECISION ENCUT = 320 #LREAL =.FALSE. #.FALSE. MEANS USE RECIPROCAL LATTICE ISMEAR = 0 #USE GAUSSIAN SMEARING LOPTICS =.TRUE. NBANDS = 150 ALGO = GW0 NOMEGA = 64 NELM = 4 PRECFOCK=N LSPECTRAL=.TRUE.

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6  GW run time: 68m6.3s  The average difference between the valence and conduction band in the DFT is: eV. Using GW the difference is eV. ΔE= eV =  The Si bandgap according to DFT is E g = eV.  New Gap = ΔE + E g = eV ??

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8  GW run time: 58m13.1s  The average difference between the valence and conduction band in the DFT is: eV. Using GW the difference is eV. ΔE= eV =  The GaAs bandgap according to DFT is E g = eV.  New Gap = ΔE + E g = eV ??

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