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ÔÚÓÃHSE¼ÆËãÄÜ´øµÄ¹ý³ÌÖУ¬°´ÕÕÂÛ̳ÀïµÄKµãÉèÖ÷½·¨£¬ 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. ÔÚISYM=0»òÕß2µÄʱºòÃ²ËÆÄÜ´ø½á¹¹ÓкܴóÇø±ð£¬µ«ÔÚÆÕͨµÄGGA¼ÆËãÖÐûÓÐÕâ¸öÏÖÏ󣬲»ÖªµÀÕâÊDz»ÊÇÎҵĸö±ðÏÖÏóÄØ£¬ÓÐûÓÐÈË×ö¹ýÕâ¸öµÄÀ´Ö¸µãÏ£¿ |
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