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【已经完成】Optical properties and density functional perturbation theory 的翻译
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vasp5.2已经出来一段时间了，vasp5.2增加了的新功能，例如：可以直接计算光学性质等。但是具体计算的技术细节还有很多人不清楚。怎么办？先从最基础的抓起———说明书。 但是E文的说明书对我们的理解有n多障碍。所以特向大家vasp求助说明书的翻译。 这里以Optical properties and density functional perturbation theory (PT)一节的翻译为例。其余的章节待续…… Optical properties and density functional perturbation theory (PT)一节的目录 http://cms.mpi.univie.ac.at/vasp/vasp/Optical_properties_density_functional_perturbation_theory_PT.html 1、LOPTICS: frequency dependent dielectric matrix （已经完成，感谢franch悬赏50金币，1st强帖1个） 2、CSHIFT: complex shift in Kramers-Kronig transformation （已经完成，感谢lzl8181） 3、LNABLA: transversal gauge （已经完成，感谢lzl8181） 4、LEPSILON: static dielectric matrix, ion-clamped piezoelectric tensor and the Born effective charges using density functional perturbation theory （已经完成，感谢lzl8181 ） 5、LRPA: local field effects on the Hartree level (RPA) （已经完成，感谢franch） 6、Vibrational frequencies, relaxed-ion static dielectric tensor and relaxed-ion piezoelectric tensor(已经完成，感谢lzl8181) 所有需要翻译的word版下载：（1-6） http://d.namipan.com/d/0897b314d ... d6342c1719ae4a60000 回帖方式： 请下载word版的原文，然后逐句翻译。翻译完成后请发送您的中英对照作品到wuli8@163.com，然后回帖。如有重复则奖励最先发送邮件的翻译者。 您的翻译作品将整理后发帖。 翻译的作品如果再附加上自己的心得和体会等内容更有100金币的大礼包赠送。 人人为我，我为人人！期待着您的作品！谢谢！ [ Last edited by wuli8 on 2010-12-7 at 23:45 ] |
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需要翻译的原文如下4、LEPSILON: static dielectric matrix, ion-clamped piezoelectric tensor and the Born effective charges using density functional perturbation theory LEPSILON= .TRUE. | .FALSE. Default: LEPSILON=.FALSE. Determines the static ion-clamped dielectric matrix using density functional perturbation theory. The dielectric matrix is calculated with and without local field effects. Usually local field effects are determined on the Hartree level, i.e. including changes of the Hartree potential. To include microscopic changes of the exchange correlation potential the tag LRPA=.FALSE. must be set (see Sec. 6.65.5). The method is explained in detail in Ref. [84], and follows closely the original work of Baroni and Resta.[85] A summation over empty conduction band states is not required, as opposed to the method selected by setting LOPTICS=.TRUE. (see Sec. 6.65.1). Instead, the usual expressions in perturbation theory (57) are rewritten as linear Sternheimer equations: The solution of this equation involves similar iterative techniques as the conventional selfconsistency cycles. Hence, for each element of the dielectric matrix several lines will be written to the stdout and OSZICAR. These possess a similar structure as for conventional selfconsistent or non-selfconsistent calculations (a residual minimization scheme is used to solve the linear equation, other schemes such as Davidson do not apply to a linear equation): N E dE d eps ncg rms rms(c) RMM: 1 -0.14800E+01 -0.85101E-01 -0.72835E+00 220 0.907E+00 0.146E+00 RMM: 2 -0.14248E+01 0.55195E-01 -0.27994E-01 221 0.449E+00 0.719E-01 RMM: 3 -0.13949E+01 0.29864E-01 -0.10673E-01 240 0.322E+00 0.131E-01 RMM: 4 -0.13949E+01 0.13883E-04 -0.31511E-03 242 0.600E-01 0.336E-02 RMM: 5 -0.13949E+01 0.28357E-04 -0.25757E-04 228 0.177E-01 0.126E-02 It is important to note that exact values for the dielectric matrix are obtained even if only valence band states are calculated. Hence this method does not require to increase the NBANDS parameter. The final values for the static dielectric matrix can be found in the OUTCAR file after the lines MACROSCOPIC STATIC DIELECTRIC TENSOR (excluding local field effects) and MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) The values found after MACROSCOPIC STATIC DIELECTRIC TENSOR (excluding local field effects) should match exactly to the zero frequency values determined by the method selected using LOPTICS=.TRUE. (see Sec. 6.65.1). This offers a convenient way to determine how many empty bands are required for LOPTICS=.TRUE.. Simply execute VASP using LEPSILON=.TRUE. in order to determine the exact values for the dielectric constants. Next, switch to LOPTICS=.TRUE. and increase the number of conduction bands until the same values are obtained as using density functional perturbation theory. Note that the routine also parses and uses the value supplied in the LNABLA tag (see Sec. 6.65.3). Furthermore, the routine calculates the Born effective charge tensor (dynamical charges) and electronic contribution to the the piezoelectric tensor , and prints them after BORN EFFECTIVE CHARGES (in e, cummulative output) and PIEZOELECTRIC TENSOR for field in x, y, z (C/m^2) if LRPA=.FALSE. is set (the calculated tensors are not sensible in the random phase approximation LRPA=.TRUE.). Pros compared to LOPTICS=.TRUE. (see Sec. 6.65.1): no conduction bands required. local field effects included on the RPA and DFT level (see Sec. 6.65.5). Cons compared to LOPTICS=.TRUE. (see Sec. 6.65.1): presently only static properties available. requires a relatively timeconsuming iterative process. does not support HF or hybride functionals, whereas LOPTICS=.TRUE. and the GW routines do. It is not sensible to select LOPTICS=.TRUE. and LEPSILON=.TRUE. in a single run (most likely it does work however). Density functional perturbation theory LEPSILON=.TRUE. does not require to increase NBANDS and is, in fact, much slower if NBANDS is increased, whereas the summation over emtpy conduction band states requires a large number of such states. LEPSILON:应用DFPT计算静态介电矩阵，离子加持压电张量和波恩有效电荷的设置 LEPSILON= .TRUE. | .FALSE. 可选项， Default: LEPSILON=.FALSE. 缺省选择为不选该项 用DFPT决定离子加持介电张量矩阵。介电矩阵计算时考虑不考虑局域场影响。局域场通常取决于Hartree能级，也就是包括Hartree势的变化。为了包含交换修正势的微观变化，必须将标签LRPA=.FALSE.（该参数设置成.FALSE.参看Sec.6.65.5）。Ref.[84]中有该方法的细节解释，也可参考Baroni and Resta.[85]的原创文献。不再需要对空导带状态进行加和，这与将参数LOPTICS设置成.TRUE.刚好相反(see Sec. 6.65.1)。通常的微扰理论中的表达式： XXXX 被替代重写为线性Sternheimer方程： YYYY 该方程可用小的传统的自洽循环求解。于是，几行的介电常数矩阵元，可以被写进stdout和OSZICAR中.这与传统的自洽和非自洽计算的模式相同（最小二乘法/剩余最小参数法，被用来求解这个线性方程，而不用如Davidson方法等其他方法来求解） N 循环次数 E能量 dE能量变化 deps介电常数变化 ncg ？ rms残量 rms(c) 残量c？ RMM: 1 -0.14800E+01 -0.85101E-01 -0.72835E+00 220 0.907E+00 0.146E+00 RMM: 2 -0.14248E+01 0.55195E-01 -0.27994E-01 221 0.449E+00 0.719E-01 RMM: 3 -0.13949E+01 0.29864E-01 -0.10673E-01 240 0.322E+00 0.131E-01 RMM: 4 -0.13949E+01 0.13883E-04 -0.31511E-03 242 0.600E-01 0.336E-02 RMM: 5 -0.13949E+01 0.28357E-04 -0.25757E-04 228 0.177E-01 0.126E-02 需要注意的是，即使仅仅计算价带的状态也可得到精确的介电矩阵，所以该方法不需要增加NBANDS的数目. 输出静态节点函数结果存于OUTCAR 文件中，即位于MACROSCOPIC STATIC DIELECTRIC TENSOR 这一行(DFT中不包括局域场)和MACROSCOPIC STATIC DIELECTRIC TENSOR (包括局域场效应)后面。 MACROSCOPIC STATIC DIELECTRIC TENSOR 这一行(DFT中不包括局域场)后的值应该与选择LOPTICS（设置成TRUE.）所得的 时的零频值完全匹配 (see Sec. 6.65.1)。这提供了一个方便的方法去决定当LOPTICS设置成TRUE..需要多少个空带。为了得到确切的介电常数，简单的设置LEPSILON=.TRUE.运行VASP即可。接着使LOPTICS设置为.TRUE.并增加导带数直至得到和DFPT运算所得的值一样。 注意LNABLA tag (see Sec. 6.65.3)中补充有这个操作规程的语法和所用的值。并且，这个操作规程计算可计算波恩电荷张量（动态电荷）和电子贡献对压电张量的贡献，如果LRPA设置为.FALSE.（随机相计算中所得张量对设置LRPA=.TRUE.并不敏感）则所得值在BORN EFFECTIVE CHARGES (单位e,累计值全部输出)和 PIEZOELECTRIC TENSOR for field in x, y, z (C/m^2)栏之后列出。 Pros 与LOPTICS设置为.TRUE. (see Sec. 6.65.1)时的差异，LOPTICS计算中: • 不需要导带 • 局域场效应包含在RPA/随机相 和 DFT内(see Sec. 6.65.5). Cons 与 LOPTICS设置为.TRUE.时的差异，Cons计算中(see Sec. 6.65.1): • 目前仅可计算静态性质. • 计算过程相对很耗时. • 不支持HF 或hybride functionals/杂化泛函, 但LOPTICS设置为.TRUE. 或者 用GW 方法时支持. 单次运行时对选择LOPTICS=.TRUE. 和 LEPSILON=.TRUE.不敏感（然而它确实起作用）。DFPT计算中将LEPSILON=.TRUE.时不再需要增加NBANDS，并且事实上NBANDS增加时运算将变的很慢，因为这是需要对很多空导带进行加和计算. 本文来自: 小木虫论坛 http://muchong.com/bbs/viewthread.php?tid=2592318&fpage=1&view=&highlight=&page=2 [ Last edited by wuli8 on 2010-12-6 at 23:34 ] |
5楼2010-11-13 23:48:21
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需要翻译的原文如下1、LOPTICS: frequency dependent dielectric matrix LOPTICS: frequency dependent dielectric matrix LOPTICS= .TRUE. | .FALSE. Default: LOPTICS=.FALSE. If LOPTICS=.TRUE., VASP calculates the frequency dependent dielectric matrix after the electronic ground state has been determined. The imaginary part is determined by a summation over empty states using the equation: (54) where the indices and refer to conduction and valence band states respectively, and is the cell periodic part of the orbitals at the k-point . The real part of the dielectric tensor is obtained by the usual Kramers-Kronig transformation (55) where denotes the principle value. The method is explained in detail in Ref. [84] (Eq. (15), (29) and (30) in Ref. [84]). The complex shift is determined by the parameter CSHIFT (Sec. 6.65.2). Note that local field effects, i.e. changes of the cell periodic part of the potential are neglected in this approximation. These can be evaluated using either the implemented density functional perturbation theory (see Sec. 6.65.4) or the GW routines (see Sec. 6.66). Furthermore the method selected using LOPTICS=.TRUE. requires an appreciable number of empty conduction band states. Reasonable results are usually only obtained, if the parameter NBANDS is roughly doubled or tripled in the INCAR file with respect to the VASP default. Furthermore it is emphasized that the routine works properly even for HF and screened exchange type calculations and hybrid functionals. In this case, finite differences are used to determine the derivatives of the Hamiltonian with respect to . Note that the number of frequency grid points is determined by the parameter NEDOS (see Sec. 6.36). In many cases it is desirable to increase this parameter significantly from its default value. Values around 2000 are strongly recommended. 1、LOPTICS:频率依赖的介电矩阵 LOPTICS= .TRUE. | .FALSE. Default: LOPTICS=.FALSE. 如果LOPTICS=.TRUE.，在得到电子基态后VASP会计算频率依赖的介电矩阵。其虚部由下面的方程对空态积分得到 其中下标 和 分别对应于导带和介带电子态， 是在确定K-point点 轨道的晶胞周期性部分。介电张量的实部由克拉末-克朗尼格变换得到。 (55) 其中 代表主值。 这方法的原理在文献84(文献84中的方程(15), (29)和 (30))中有具体解释。复数平移量 有参数CSHIFT决定。(Sec. 6.65.2). 需要注意，局域场效应，也就是势能的晶胞周期性部分在这种近似中被忽略了。这些效应可以通过密度泛函微扰理论(see Sec. 6.65.4)或者GW(see Sec. 6.66)程序算出。此外，选取LOPTICS=.TRUE时，这方法需要相当可观数量的空导带电子态。合理的结果只能是在INCAR文件中的NBANDS 值大概取VASP默认值的2，3倍时得到。另外，这里需要重点指出的是，hartree-fock，屏蔽交换类型的计算和杂化泛函的程序。这种情况下，用有限差分法来决定哈密顿量关于 的导数。 需要注意的是，频率网格点的数量由参数NEDOS(see Sec. 6.36)决定。在很多情况下需要增加这个参数值，显著的高于它的默认值。2000左右的数值是我们强烈推荐的。 word 版http://pic.muchong.com/file.php?id=138 [ Last edited by wuli8 on 2010-11-18 at 23:11 ] |
2楼2010-11-13 23:47:23
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需要翻译的原文如下2、CSHIFT: complex shift in Kramers-Kronig transformation CSHIFT= [real] Default: CSHIFT=0.1 The implemented Kramers-Kronig transformation uses a small complex shift CSHIFT in Eq. (6.49). The default for this shift is 0.1, which is perfectly acceptable for most calculations and causes a slight smoothening of the real part of the dielectric function. If the gap is very small (i.e. approaching two times CSHIFT), slight inaccuracies in the static dielectric constant are possible, which can be remedied by decreasing CSHIFT. If CSHIFT is further decreased, it is strongly recommended to increase the parameter NEDOS to values around 2000 (see Sec. 6.36).CSHIFT: 克拉末-克朗尼格变换中的复杂（数？）移动 CSHIFT= [实数] Default: CSHIFT=0.1 缺省设置值：0.1 在对Eq. (6.49)实施克拉末-克朗尼格变换时使用了一个小的复数移动 CSHIFT。缺省设置值为0.1，这个值对大多数计算可得出可接受的结果，同时可使介电函数的实部变得平滑。如果能隙很小（也就是接近CSHIFT的2倍），可能会导致计算所得的静态介电函数稍显不准确，这可以通过减小CSHIFT而得到修正。如果CSHIFT进一步减小，强烈推荐增大参数NEDOS至2000左右(see Sec. 6.36) 本文来自: 小木虫论坛 http://muchong.com/bbs/viewthread.php?tid=2592318&fpage=1&view=&highlight=&page=2 [ Last edited by wuli8 on 2010-12-6 at 23:34 ] |
3楼2010-11-13 23:47:30
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需要翻译的原文如下3LNABLA: transversal gauge LNABLA= .TRUE. | .FALSE. Default: LNABLA=.FALSE. Usually VASP uses the longitudinal expression for the frequency dependent dielectric matrix as described in the preceeding section (see. 6.65.1). It is however possible to switch to the computationally somewhat simpler transversal expressions by selecting LNABLA=.TRUE. (in this case Eq. (17) and (20) in Ref. [84]). In this simplification the imaginary part of the macroscopic dielectric function is given by (56) Except for the purpose of testing, there is however hardly ever a reason to use the transversal expression, since it is less accurate.[84] [ Last edited by wuli8 on 2010-11-14 at 00:44 ] |
4楼2010-11-13 23:48:10
