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At ambient pressure, the electron-binding energy for Li1s orbital is 54.7 eV (Ref.). Since the Fermi energy of Li is around 4.7 eV (Ref.), a rough estimate of the core-valence separation is 50.0 eV.
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QUANTUM-ESPRESSO is a community project for high-quality quantum-simulation software, based on density-functional theory, and coordinated by Paolo Giannozzi. See
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QUANTUM-ESPRESSO is a community project for high-quality quantum-simulation software, based on density-functional theory, and coordinated by Paolo Giannozzi. See http://www.quantum-espresso.org and http://www.pwscf.org
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65249186861
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Since both the all-electron full potential linearized plane-wave codes EXCITING and WIEN2K produced almost identical results, therefore, only the results obtained from EXCITING are reported here. In the AE FP-LAPW calculations, since the size of a Li atom is very small, a small muffin-tin radius (R Kmax =10) together with a large plane-wave expansion (lmax =12) must be used in order to achieve converged results.
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Since both the all-electron full potential linearized plane-wave codes EXCITING and WIEN2K produced almost identical results, therefore, only the results obtained from EXCITING are reported here. In the AE FP-LAPW calculations, since the size of a Li atom is very small, a small muffin-tin radius (R Kmax =10) together with a large plane-wave expansion (lmax =12) must be used in order to achieve converged results.
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