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云一朵新蟲 (正式寫手)
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[求助]
求助翻譯VASP英文說明書中6.61節(jié)部分
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The L(S)DA+U in VASP is switched on by means of the following tags • LDAU = .TRUE. Switches on the L(S)DA+U. • LDAUTYPE = 1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2) 1 Rotationally invariant LSDA+U according to Liechtenstein et al. 4 Idem 1., but LDA+U instead of LSDA+U (i.e. no LSDA exchange splitting) 2 Dudarev’s approach to LSDA+U (Default) • LDAUL = L .. l-quantum number for which the on site interaction is added (-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2) • LDAUU = U .. Effective on site Coulomb interaction parameter • LDAUJ = J .. Effective on site Exchange interaction parameter • LDAUPRINT = 0|1|2 Controls verbosity of the L(S)DA+U module (0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUPRINT = 0) NB: LDAUL, LDAUU, and LDAUJ must be specified for all atomic species! It is important to be aware of the fact that when using the L(S)DA+U, in general the total energy will depend on the parameters U and J. It is therefore not meaningful to compare the total energies resulting from calculations with different U and/or J. Note on bandstructure calculation: The CHGCAR file also contains only information up to LMAXMIX for the on-site PAW occupancy matrices. When the CHGCAR file is read and kept fixed in the course of the calculations (ICHARG=11), the results will be necessarily not identical to a selfconsistent run. The deviations can be (or actually are) large for L(S)DA+U calculations. For the calculation of band structures within the L(S)DA+U approach, it is hence strictly required to increase LMAXMIX to 4 and 6 |
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