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小木蟲論壇-學術(shù)科研互動平臺 » 計算模擬區(qū) » 第一性原理 » Abinit » 自洽計算
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自洽計算
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abinit中那些需要自洽計算那些需要非自洽計算，下面的這個教程有些不明白，請高手指點一下。 Organization of Response Function computation 1) The response to an atomic displacement with q = 0 自洽 GS 計算 (with kptopt=1) 自洽 RF 計算以原子位移微擾 with the half set of special points (with kptopt=2) 2) The response to an electric field with q = 0 自洽 GS 計算 (with kptopt=1) 非自洽 RF 計算以 ddk 微擾 with the half set of special points (with kptopt=2, and iscf=-3) 自洽 RF 計算以電場微擾 with the half set of special points (with kptopt=2) 3) The response to an atomic displacement in the special case where q connects k-points that both belong to the special k-point grid, the following procedure is suggested : 自洽 GS 計算 (with kptopt=1) 自洽 RF 計算以原子位移微擾 with the full set of special points (with kptopt=3) 4) The response to an atomic displacement for a general q point, the following procedure is suggested : 自洽 GS 計算 (with kptopt=1) 非自洽 GS 計算以 k + q 點 that might be reduced thanks to symmetries (with kptopt=1) 自洽 RF 計算以原子位移微擾 with the full set of special points (with kptopt=3) 5) The computations of responses at gamma, in the case where the full dynamical matrix as well as the dielectric tensor and the Born effective charges are needed, can be combined as follows : 自洽 GS 計算 (with kptopt=1) 三個方向的非自洽 RF 計算以 ddk 微擾 with the half set of special points (with kptopt=2, and iscf=-3) 所有的自洽 RF 計算以電場微擾和原子位移微擾 with the half set of special points (with kptopt=2) 6) 不同 q 的波向量不能混著算微擾，但可以算其他的。 Supposing that perturbations at q=0 and a general q point are to be performed, they will be combined as follows : 自洽 GS 計算 (with kptopt=1) 三方向的非自洽 RF 計算以 ddk 微擾 with the half set of special points (with kptopt=2, and iscf=-3) 所有 q = 0 的自洽 RF 計算以電場微擾和原子位移微擾 with the half set of special points (with kptopt=2) 非自洽 GS 計算 with the set of k+q points, that might be reduced thanks to symmetries (with kptopt=1) 自洽 RF 計算以原子位移微擾 with a q wavevector, with the full set of special points (with kptopt=3) |
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