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Theory-InSb Spin-Orbit Coupling, GaAs EvsV
Electron poor materials research group Group meeting Sept. 08, 2010 Theory-InSb Spin-Orbit Coupling, GaAs EvsV
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InSb spin-orbit coupled band structures
5 psuedo potentials LDA GGA PAW Phys. Rev. B 59, 1758 (1999). PAW-GGA PAW-PBE 4 exchange-correlations 91 Perdew-Wang 91 CA Ceperly- Alder PE Perdew-Burke-Ernzerhof RP revised Perdew-Burke-Ernzerhof
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LDA Note: VASP manual states that spin-orbit coupling is only for PAW potentials. These runs may be total garbage :P
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GGA Note: VASP manual states that spin-orbit coupling is only for PAW potentials. These runs may be total garbage :P
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PAW
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PAW-GGA
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PAW-PBE
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Relaxation Runs GaAs LDA GGA PAW 91 46.37 46.86 45.17 CA 43.73 44.54
Experimental value of volume: Å3 COPY OF INCAR FILE System = GaAs relaxsetup.sh NSW = | number of ionic steps ISIF = | (ISIF=2 Relax ions only) IBRION = 2 | use CG algortithm EDIFF = 1E-7 | break condition for elec. SCF loop EDIFFG = -1E-6 | break condition for ionic relaxation loop #RECOMMENDED MINIMUM SETUP GGA= #xchange-correlation VOSKNOWN=1 #=1 if GGA=91; else = 0 PREC = NORMAL #PRECISION ENCUT = #Energy cutoff value LREAL = .FALSE #.FALSE. MEANS USE RECIPROCAL ISMEAR = #USE GAUSSIAN SMEARING Volume in Å3 LDA GGA PAW 91 46.37 46.86 45.17 CA 43.73 44.54 PE 46.31 46.79 RP 47.39
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Energy as a function of Volume of the Primitive Unit cell of GaAs
Example of INCAR file System = GaAs relaxsetup.sh NSW = | # of Ionic steps ISIF = | (ISIF=2 Relax ions only) IBRION = 2 | use CG algortithm EDIFF = 1E-7 | break condition for elec. SCF loop EDIFFG = -1E-6 | break condition for ionic relaxation loop #RECOMMENDED MINIMUM SETUP GGA= #xchange-correlation VOSKNOWN=1 #=1 if GGA=91; else = 0 PREC = NORMAL #PRECISION ENCUT = #Energy cutoff value LREAL = .FALSE #.FALSE. MEANS USE RECIPROCAL ISMEAR = #USE GAUSSIAN SMEARING
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LDA GGA PAW 91 46.37 46.86 45.17 CA 43.73 44.54 PE 46.31 46.79 RP 47.39 LDA E/V
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LDA GGA PAW 91 46.37 46.86 45.17 CA 43.73 44.54 PE 46.31 46.79 RP 47.39 LDA E/V
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LDA GGA PAW 91 46.37 46.86 45.17 CA 43.73 44.54 PE 46.31 46.79 RP 47.39 GGA E/V
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LDA GGA PAW 91 46.37 46.86 45.17 CA 43.73 44.54 PE 46.31 46.79 RP 47.39 GGA E/V
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LDA GGA PAW 91 46.37 46.86 45.17 CA 43.73 44.54 PE 46.31 46.79 RP 47.39 PAW E/V
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LDA GGA PAW 91 46.37 46.86 45.17 CA 43.73 44.54 PE 46.31 46.79 RP 47.39 PAW E/V
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