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What is the meaning of the angles of the sipn orientation in non-conllinear DFT Date: 2007/06/21 14:14 Name: Yun Li   <yun.li141@gmail.com> Dear Prof. T.Ozaki, I'm performing a non-conllinear DFT calculation. I have servel question to ask you. 1 The angles of spin and orbital momentum. In the input and output files, the angles of spin and orbital momentum for every atom must be specified. For a system including many atoms, are these angles for all atoms related to the same coordinate frame, i.e. three orthogonal basic vectors i, j, k, or does every atom have its own coordinate frame ? I feel it is the former case, but I am not sure. 2 In the files of ncsden.txt, there are about Ngrid**3 lines data. The content of ncsden.txt is like the following: 3 200 70 70 70 -2.655E+00 1.185E+01 -2.655E+00 1.185E+01 -2.655E+00 1.185E+01 -2.655E+00 -2.655E+00 -2.655E+00 1.080E-07 1.103E-07 -1.210E-08 -2.550E+00 -2.655E+00 -2.550E+00 1.007E-07 9.140E-08 -1.725E-08 -2.445E+00 -2.655E+00 -2.445E+00 9.770E-08 7.337E-08 -2.194E-08 -2.339E+00 -2.655E+00 -2.339E+00 9.806E-08 5.655E-08 -2.616E-08 In the first line, what do the number 3 and 200 mean? In the second line 70 70 70 are three Ngrid numbers. What meaning are the data in the No. 3, 4 and 5 line? I think the data are the charge densities and spin orientation from the 6th line. I wonder what meaning are the six numbers in every line. And what style are the data written in ? Maybe like this, first x, then y, then z, for nz=1, 70 for ny=1, 70 for nx=1, 70 write(*,*) sden(nx, ny, nz) ...... or other style. thank you Yun Li

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Re: What is the meaning of the angles of the sipn orientation in non-conllinear DFT ( No.1 ) Date: 2007/06/28 20:23 Name: T.Ozaki Hi, > 1 The angles of spin and orbital momentum. In the input and output files, the angles of > spin and orbital momentum for every atom must be specified. For a system including many > atoms, are these angles for all atoms related to the same coordinate frame, i.e. three > orthogonal basic vectors i, j, k, or does every atom have its own coordinate frame ? > I feel it is the former case, but I am not sure. All the atoms have the same coordinate. The definition of the first angle (theta) and the second angle (phi) follows it in "Modern Quantum Mechanis" by J.J.Sakurai. > 2 In the files of ncsden.txt, there are about Ngrid**3 lines data. > The content of ncsden.txt is like the following: > 3 200 > 70 70 70 > -2.655E+00 1.185E+01 > -2.655E+00 1.185E+01 > -2.655E+00 1.185E+01 > -2.655E+00 -2.655E+00 -2.655E+00 1.080E-07 1.103E-07 -1.210E-08 > -2.550E+00 -2.655E+00 -2.550E+00 1.007E-07 9.140E-08 -1.725E-08 > -2.445E+00 -2.655E+00 -2.445E+00 9.770E-08 7.337E-08 -2.194E-08 > -2.339E+00 -2.655E+00 -2.339E+00 9.806E-08 5.655E-08 -2.616E-08 The definition is like this: 3 200 <- no meaning 70 70 70 <- the number of grids a-, b-, c-axes -2.655E+00 1.185E+01 <- minimum and maximum of x-coordinate -2.655E+00 1.185E+01 <- minimum and maximum of y-coordinate -2.655E+00 1.185E+01 <- minimum and maximum of z-coordinate The following 6 columns mean x-,y-,z-coordinates, and x-,y-,z-components of vector You can find the definition in the manual of gOpenMol. Regards, TO

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