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ÏÂÃæÊÇÉó¸åÈ˸øµÄÒâ¼û¡£ what kind of effective Hamiltonian ? Not necessary to write down an equation for the effective Hamiltonian, however, the authors can use some sentences to describe them (not only with energy cutoff and k-point set mesh parameters). ²»ÖªµÀÔõô»Ø¸´£¬Çë¸÷λ³æÓÑÖ§ÕУ¡ [ Last edited by qx08131989 on 2009-2-22 at 09:08 ] |
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All calculations are performed on the basis of the density functional theory and pseudopotential methods, which are implemented in the first-principles calculation program CASTEP code. Vanderbilt-type ultrasoft pseudopotentials are employed to describe the electron¨Cion interactions. The exchange and correlation terms are described with generalized gradient approximations (GGA) in the scheme of Perdew¨CBurke¨CErnzerhof (PBE). In order to confirm the convergence of our calculations, we investigate the total energy dependence on the energy cutoff from 280eV to 600eV. At last, we choose energy cutoff 450eV for the hcp,structure of Mg. The k-point set mesh parameters is(15,15,12). Each calculation is considered to be converged when the maximum force on the atom is below 0.01 eVÅ -1 and the maximum displacement between cycles is below 5¡Á10-4 Å.ÕâÊÇÎÄÕÂÖÐÎÒ½éÉÜʹÓ÷½·¨µÄ²¿·Ö£¬»¹ÓÐÒ»µã˵Ã÷£ºÎÒ°ÑÉó¸åÈ˵ÄÒâ¼ûÀïÃæÂ©µôÁËÒ»¸ö´ÊÔ¾äÊÇ¡°what kind of effective Hamiltonian ?¡± ÆÚ´ý³æÓѵİïÖú |
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3Â¥2009-02-21 16:37:08
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4Â¥2009-02-21 16:49:11
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