Re: hamiltonian matrix and overlap files ( No.1 ) 
 Date: 2011/03/12 08:01
 Name: xianghui
 Sorry, forgot thanks.
Any suggestion will be appreciated.
Best regards,
Xianghui

Re: hamiltonian matrix and overlap files ( No.2 ) 
 Date: 2011/03/23 18:51
 Name: T. Ozaki
 Hi,
As written in 'analysis_example.c", your guess is exactly what OpenMX defines.
Best regards,
TO

Re: hamiltonian matrix and overlap files ( No.3 ) 
 Date: 2011/03/25 20:12
 Name: xianghui
 Well, then it is somehow funning.
I used the minimal basis mentioned above for bulk Pt, a FCC structure with a lattice constant of 4.0 A. Version of PAO and VPS is DFT_DATA06. Hamiltonian matrix shows a very strange results such as following.
********************
glbal index=1 local index=19 (grobal=1, Rn=123) 0.0001076 0.0273032 0.0000000 0.0005491 0.0005491 0.0059115 0.0102391 0.0000000 0.0000000 0.0204782
0.0273032 0.1744889 0.0000000 0.0319570 0.0319570 0.0258023 0.0446909 0.0000000 0.0000000 0.0893819
0.0000000 0.0000000 0.0002835 0.0000000 0.0000000 0.0000000 0.0000000 0.0066845 0.0066845 0.0000000
0.0005491 0.0319570 0.0000000 0.0013250 0.0016084 0.0127678 0.0087456 0.0000000 0.0000000 0.0241756
0.0005491 0.0319570 0.0000000 0.0016084 0.0013250 0.0011900 0.0154301 0.0000000 0.0000000 0.0241756
0.0059115 0.0258023 0.0000000 0.0127678 0.0011900 0.0402591 0.0401019 0.0000000 0.0000000 0.0160519
0.0102391 0.0446909 0.0000000 0.0087456 0.0154301 0.0401019 0.0060465 0.0000000 0.0000000 0.0278027
0.0000000 0.0000000 0.0066845 0.0000000 0.0000000 0.0000000 0.0000000 0.0263739 0.0370381 0.0000000
0.0000000 0.0000000 0.0066845 0.0000000 0.0000000 0.0000000 0.0000000 0.0370381 0.0263739 0.0000000
0.0204782 0.0893819 0.0000000 0.0241756 0.0241756 0.0160519 0.0278027 0.0000000 0.0000000 0.0662696
*********************
You can see that the overlap between 6s orbitals are positive i.e., 0.1744889, which should be negative since sssigma is negative by symmetry. It is so strange that I do believe the sequence of orbitals that I guessed is correct. How to understand that? Thanks a lot. Best regards,
xianghui

Re: hamiltonian matrix and overlap files ( No.4 ) 
 Date: 2011/04/06 22:55
 Name: xianghui
 Thanks for Prof. Taisuke Ozaki's private email. Now the problem is clear. The Hamiltonian matrix element between 5s and 6s orbitals can be positive for the outmost radial part of atomic orbital are positive and negative for 5s and 6s orbitals, respectively. So the resulting hopping parameters is positive by taking sign of Column interaction into account. Thanks a lot for Prof. Taisuke Ozaki's reply and remind me the nodes of atomic orbital.
