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calculate_u-function [2012/11/07 12:12] vlada |
calculate_u-function [2012/11/07 16:57] (current) |
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===== U - function ===== | ===== U - function ===== | ||
- | This page shows how to calculate U - function to correct the gap of molecules. | ||
+ | This page shows how to calculate U - function. | ||
+ | There is an simple example of calculation U -function for simple CH5N molecule below. | ||
+ | Here are input files. | ||
+ | |||
+ | ---- | ||
+ | |||
+ | CH5N.bas | ||
+ | <code> | ||
+ | 7 | ||
+ | 7 1.763266 0.773353 -0.259722 | ||
+ | 6 0.474220 0.075638 -0.015967 | ||
+ | 1 2.595372 0.133817 -0.297809 | ||
+ | 1 2.017882 1.470682 0.480907 | ||
+ | 1 0.229708 -0.640655 -0.836563 | ||
+ | 1 -0.382559 0.790390 0.018898 | ||
+ | 1 0.401767 -0.518300 0.926463 | ||
+ | </code> | ||
+ | Calculation of U-function is turned on by iu = 1 in fireball.in. | ||
+ | |||
+ | fireball.in | ||
+ | <code> | ||
+ | &OPTION | ||
+ | basisfile = CH5N.bas | ||
+ | icluster = 1 | ||
+ | nstepf = 1 | ||
+ | T_initial = 100.0 | ||
+ | T_final = 100.0 | ||
+ | sigmatol = 0.000000001 | ||
+ | dt = 0.01 | ||
+ | iquench = 0 | ||
+ | max_scf_iterations = 200 | ||
+ | iu = 1 | ||
+ | &END | ||
+ | |||
+ | &OUTPUT | ||
+ | iwrteigen = 1 | ||
+ | iwrtxyz = 1 | ||
+ | iwrtefermi = 1 | ||
+ | &END | ||
+ | </code> | ||
+ | Next you need input file u.inp, where you have to write total number of electron. You can choose molecular orbitals for which you want to calculate U. There are 5 orbitals (6,7,8,10,22) in this case. | ||
+ | u.inp | ||
+ | <code> | ||
+ | 14 ! number of electrons | ||
+ | 5 ! number of orbitals | ||
+ | 6 ! states number | ||
+ | 7 | ||
+ | 8 | ||
+ | 10 | ||
+ | 22 | ||
+ | </code> | ||
+ | The output file is called u_func.dat, where is written number of selected orbital in the first column and in the second one are u values. | ||
+ | <code> | ||
+ | 6 2.1590 | ||
+ | 7 2.3341 | ||
+ | 8 1.9742 | ||
+ | 10 1.9721 | ||
+ | 22 1.4045 | ||
+ | </code> |