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lxbyf鐵蟲(chóng) (初入文壇)
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[交流]
【求助】GW修正中K點(diǎn)的問(wèn)題 已有1人參與
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算能帶的時(shí)候一直用侯博士的gk腳本來(lái)生成K點(diǎn)， 現(xiàn)在想在5.2中試一下GW的修正，就在能帶計(jì)算的時(shí)候加入了GW0，但是運(yùn)行時(shí)會(huì)提示： two k-points are equivalent 1 16 this will cause problems in the HF routine 好像是說(shuō)兩個(gè)k點(diǎn)一樣會(huì)造成問(wèn)題，那應(yīng)該如何處理，難道不是在計(jì)算能帶的時(shí)候加入gw的參數(shù)嗎？ |
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gavinliu7390(金幣+3):thanks! 2010-05-19 13:41:38
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gavinliu7390(金幣+3):thanks! 2010-05-19 13:41:38
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vasp5.2計(jì)算能帶時(shí)，不能像以前采用4.6版本計(jì)算能帶的方式來(lái)進(jìn)行。 你在vasp上的官方論壇上找找看： 下面的是從上面拷貝過(guò)來(lái)的，針對(duì)HF的計(jì)算，可能對(duì)GW的計(jì)算也適用： band structures using hybrid functionals have to be calculated the following way: -) First perform a selfconsistent Hartree-Fock/HSE calculation using a conventional KPOINTS file. -) Copy the IBZKPT file to KPOINTS, and explicitely add all desired k-points along high-symmetry lines of the BZ that are needed for the bandstructure plot. Add the points at the end of the KPOINTS file, but set the weights of these added k-points to 0. -) Do not forget to set the number of k-points in KPOINTS correctly (to the number of the k-points used in the standard mesh PLUS the number of the k-points along the lines), such that all k-points are used for the calculations. -) NKRED can not be used. -) Perform a second VASP run: It is recommended to use the Davidson algorithm, since it converges that eigen energies at the new k-points fastest. Since VASP terminates when the total energy is converged to a certain threshold, it is important to force VASP to do a minimum number of steps, so that the orbitals at the new k-points are fully converged (note: since their weight is zero, they do not contribute to the total energy). This can be done using e.g. ALGO = N ; NELMIN = 5 ! Davidson, minimum 5 scf-steps IBRION = 1 ! Use simple charge mixer, since Pulay might blow up -) The KS-eigenvalues of the states along the high-symmetry lines are written in OUTCAR, EIGENVAL, vasprun.xml; please cut the k-points required for the bandstructure from one of these files and proceed as usual (using p4vasp or any other graphics tool you usually use to produce bandstructure-plots) Note: A Hartee-Fock calculation can NOT be continued from an existing CHGCAR file, since the non-local exchange is not determined by the charge density but by the density matrix and/or the KS-orbitals. |
2樓2010-05-19 13:41:01
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