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wyez木蟲 (小有名氣)
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[交流]
【求助】請問大家在做聲子計(jì)算時，這個 qpt是按照什么設(shè)置的？？？？ 已有3人參與
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nqpt 1 # One qpt for each dataset (only 0 or 1 allowed) # This is the default for all datasets and must # be explicitly turned off for dataset 1. qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00 qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00 qpt6 2.50000000E-01 2.50000000E-01 0.00000000E+00 qpt7 5.00000000E-01 2.50000000E-01 0.00000000E+00 qpt8 -2.50000000E-01 2.50000000E-01 0.00000000E+00 qpt9 5.00000000E-01 5.00000000E-01 0.00000000E+00 qpt10 -2.50000000E-01 5.00000000E-01 2.50000000E-01 |
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鐵桿木蟲 (正式寫手)
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7樓2010-08-14 09:14:28
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ANADDB utility (see later), that is, they should form a reduced set of symmetry-inequivalent wavevectors, corresponding to a regularly spaced grid. In principle, they ought not include the Gamma point, but it is recommended to have it in the set, in order for the Fourier interpolation not to introduce errors at that important point. In order to minimize the number of preliminary non-self-consistent calculations, it is advised to take a q point mesh that is adjusted to the k point mesh used for the electronic structure : all q wavevectors should connect two k point wavevectors from this grid. Such a set of q wavevectors can be generated straightforwardly by running a GS calculation with kptopt=1, nshiftk=1, shiftk=0 0 0 (to include gamma) and taking the output kpt set file as this qpt set. One might set nstep=1 and nline=1, so only one iteration runs. The input file ~abinit/tests/tutorespfn/Input/trf2_2.in is precisely an input file that can be used to generate such a set of k points. Copy it in the present Work_rf2 directly, as well as the accompanying ~abinit/tests/tutorespfn/Input/trf2_2.files. Examine these files, then run this calculation (it is very rapid - it won't hurt the trf2_1 job). The following k point set is obtained : kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 It is, as promised, the same as the q point set in the trf2_1.in file. |
2樓2009-12-28 00:47:37
3樓2009-12-28 08:44:37
hhj0514
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