calculate_u-function
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calculate_u-function [2012/11/07 12:16] vlada |
calculate_u-function [2012/11/07 13:38] vlada |
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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> | <code> | ||
| - | 14 ! number of el | + | &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 | 5 ! number of orbitals | ||
| - | 6 | + | 6 ! states number |
| 7 | 7 | ||
| 8 | 8 | ||
| 10 | 10 | ||
| 22 | 22 | ||
| + | </code> | ||
| + | As an output file you get u_func.dat file where is written the 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> | </code> | ||
calculate_u-function.txt · Last modified: 2012/11/07 16:57 (external edit)
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