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calculate_u-function [2012/11/07 12:59]
vlada
calculate_u-function [2012/11/07 13:26]
vlada
Line 1: Line 1:
 ===== 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>​
  
  u.inp  u.inp
 <​code>​ <​code>​
-14     ! number of el+14     ! number of electrons
 5      ! number of orbitals 5      ! number of orbitals
-6+     ! states number ​
 7 7
 8 8
calculate_u-function.txt · Last modified: 2012/11/07 16:57 (external edit)