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摘抄自百度文庫的一篇關(guān)于計(jì)算partial charge的文章，很詳細(xì)，值得初學(xué)者學(xué)習(xí)。
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賀儀 2011-04-15 17:52 【轉(zhuǎn)】用VASP進(jìn)行Partial Charge分析實(shí)例 VASP Version : 4.6 在這篇文章中，我將首先介紹Partial Charge的概念，以及如何用VASP具體的計(jì)算Partial Charge。首先，所謂的Partial Charge是針對(duì)與Total Charge來說的，指的是某個(gè)能量范圍、某個(gè)K點(diǎn)或者某個(gè)特定的態(tài)所對(duì)應(yīng)的電荷密度。在文獻(xiàn)中最常見的是價(jià)帶頂部，導(dǎo)帶底部，表面態(tài)或者局域態(tài)所對(duì)應(yīng)的Partial Charge。通過分析這些態(tài)所對(duì)應(yīng)的Partial Charge，可以得到體系的一些性質(zhì)，比如局域態(tài)具體的是局域在哪個(gè)原子上等。我將通過具體的例子說明如何用VASP進(jìn)行Partial Charge Analysis。 進(jìn)行Partial Charge Analysis的第一步是進(jìn)行自洽的計(jì)算，得到體系的電子結(jié)構(gòu)。這一步的計(jì)算采用通常的INCAR和KPOINTS文件。在自洽計(jì)算結(jié)束后，我們需要保存WAVECAR文件。（通過在INCAR文件中設(shè)置LWAVE=TRUE實(shí)現(xiàn)）在這個(gè)例子中，假設(shè)我們需要計(jì)算一個(gè)硅納米線的導(dǎo)帶和價(jià)帶的Partial Charge。硅納米線的結(jié)構(gòu)如下： http://www.quantumchemistry.net/ ... 060331155154521.jpg 第二步是畫出能帶結(jié)構(gòu)，以決定你需要畫哪條能帶的那個(gè)K點(diǎn)的態(tài)所對(duì)應(yīng)的Partial Charge。關(guān)于具體如何用VASP畫能帶，請(qǐng)參見用VASP4.6計(jì)算晶體硅能帶實(shí)例一文。我們得到硅納米線的能帶結(jié)構(gòu)如下： 畫能帶時(shí)有些小技巧。你可以用一些支持列模塊的編輯器，如UltraEdit，將OUTCAR里的各個(gè)K點(diǎn)所對(duì)應(yīng)的本征值粘貼到Origin中。這一步完成后，在Origin中做一個(gè)矩陣轉(zhuǎn)置，然后將K點(diǎn)坐標(biāo)貼到第一列，并將其設(shè)為X坐標(biāo)。如此畫出來的基本上就是能帶圖了。在Origin中可以通過設(shè)置縱軸范圍來更加清楚的區(qū)分費(fèi)米能級(jí)附近的各條能帶。如上的硅納米線所對(duì)應(yīng)的能帶結(jié)構(gòu)圖如下： http://www.quantumchemistry.net/ ... 060331155540648.jpg 決定畫哪條能帶，或者那些感興趣的K點(diǎn)之后，有如下幾種方法計(jì)算不同的Partial Charge。如果你希望計(jì)算價(jià)帶頂端的Partial Charge，則需要首先通過能帶結(jié)構(gòu)圖確定價(jià)帶的能帶標(biāo)號(hào)。需要注意，進(jìn)行Partial Charge分析必須要保留有自洽計(jì)算的WAVECAR才可以。 第一種Partial Charge分析的INCAR ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 1 charge: 1-file 2-atom 10-const LPARD=.TRUE. IBAND= 20 21 22 23 KPUSE= 1 2 3 4 LSEPB=.TRUE. LSEPK=.TRUE. 這樣的INCAR給出的是指定能帶，指定K點(diǎn)所對(duì)應(yīng)的Partial Charge。分析導(dǎo)帶、價(jià)帶等的Partial Charge特性，通常采用的都是這種模式。 第二種Partial Charge分析的INCAR ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 1 charge: 1-file 2-atom 10-const LPARD=.TRUE. EINT = -10.3 -5.1 LSEPB=.FALSE. LSEPK=.FALSE. 這樣的INCAR給出的是在[-10.3 -5.1]能量之間的Partial Charge。這種模式適合于分析某個(gè)能量區(qū)間內(nèi)的波函數(shù)的性質(zhì)。 第三種Partial Charge分析的INCAR ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 1 charge: 1-file 2-atom 10-const LPARD=.TRUE. NBMOD=-3 EINT = -1 LSEPB=.FALSE. LSEPK=.FALSE. 這樣的INCAR給出的是從[Ef-1.0 Ef]能量之間的Partial Charge。這種模式最利于分析費(fèi)米面附近的波函數(shù)的性質(zhì)。 用第一種方法，我們可以得到硅納米線價(jià)帶頂部和導(dǎo)帶底部的Partial Charge如下： http://www.quantumchemistry.net/ ... 060331155753136.jpg • LPARD: Evaluate partial (band and/or k-point) decomposed charge density. We want to stress again, that the wavefunctions read from WAVECAR must be converged in a separate prior run. If only LPARD is set (and none of the tags discussed below), the total charge density is evaluated from the wavefunctions and written to CHGCAR. • There are several ways how to specify for which bands the charge density is evaluated: In general the input lines with IBAND, EINT and NBMOD control this respect of the routine: • IBAND: Calculate the partial charge density for all bands specified in the array IBAND. If IBAND is specified in the INCAR file and NBMOD is not given, NBMOD is set automatically to the size of the array. If IBAND is for instance IBAND= 20 21 22 23 the charge density will be calculated for bands 20 to 23. • EINT: Specifies the energy range of the bands that are used for the evaluation of the partial charge density. Two real values should be given, if only one value is specified, the second one is set to ǫf . If EINT is given and NBMOD is not specified, NBMOD is set automatically to -2. • NBMOD: This integer variable can take the following values > 0 Number of values in the array IBAND. If IBAND is specified, NBMOD is set automatically to the correct value (in that case NBMOD should not be set manually in the INCAR file) 0 Take all bands to calculate the charge density, even unoccupied bands are taken into account. -1 Calculate the total charge density as usual. This is the default value if nothing else is given. -2 Calculate the partial charge density for electrons with there eigenvalues in the range specified by EINT. -3 The same as before, but the energy range is given vs. the Fermi energy. • KPUSE: KPUSE specifies which k-points are used in the evaluation of the partial dos. KPUSE is an array of integer values. KPUSE= 1 2 3 4 means that the charge density is evaluated and summed for the first four k-points. Be careful: VASP changes the kpoint weights if KPUSE is specified. • LSEPB: Specifies whether the charge density is calculated for every band separately and written to a file PARCHG.nb.⋆ (TRUE) or whether charge density is merged for all selected bands and write to the file PARCHG.ALLB.⋆ or PARCHG. Default is FALSE. • LSEPK: Specifies whether the charge density of every k-point is write to the files PARCHG.⋆.nk (TRUE) or whether it is merged (FALSE) to a single file. If the merged file is written, then the weight of each k-point is determined from the KPOINTS file, otherwise the kpoints weights of one are chosen. |
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