[Wien] [Wien2k User Group] [Wien2k] Clarification on case.outputsgroup

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

I am working on a system with space group I41/a: origin choice: 2 with
Pearson symbol tI116.

The StructGen module generated 58 positions. 

During initialization, the space group found by sgroup was the same as was
entered during structure generation. 

In the case.outputsgroup, though 

The following line is seen

No. of atoms in cell (only atoms in primitive cell): 58 

Should it not be 116 as per the Pearson symbol. 

I was also surprised that 58 positions only were generated in StructGen,
exactly half of 116. 

How is this so? 

Kindly clarify. 

Or I am making a mistake somewhere. 

 

Suddhasattwa Ghosh 

 

 

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