[Wien] Change in case.inso file for spin orbit coupling

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

The incorporation of spin orbit coupling is carried out by changing suitably
the case.inso file. 

There are two lines in the inso file for which I wish to seek clarification.


First there is NX 

Then 

NX1 -4.97 0.0005 atom number, e-lo, de(case.in1), repeat NX times

What is the meaning of "repeat NX times" 

 

Then does it mean that if suppose we have AB 

Then we have to change the line as 

1 -2.07 (from case.in1)  0.0005 atom number, e-lo, de(case.in1), repeat NX
times

2 -1.38 (from case.in1) 0.0005 atom number, e-lo, de(case.in1), repeat NX
times

NX will be 2 in the previous line. 

For atom A as 1 and B as 2 from struct file. 

 

In case we have only A with 3 different non-equivalent positions 

 

Then it will be changed as 

1 -2.07 (from case.in1)  0.0005 atom number, e-lo, de(case.in1), repeat NX
times

Only. 

 

 

Am I right? 

 

Suddhasattwa 

 

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