Dear WIEN2k users and Prof Blaha,<div><br></div><div> I recently upgraded from Wien11.1 to 12.1. My aim is to complete XMCD calculation. The system is Fe2P(magnetic), having hexagonal structure, 9 atoms in unitcell. Space group is 1_P1, (I made all 9 atoms non-equivalent) and 2 symmetry operations as shown below:</div>
<div>--------------------------------------------------------------------------------------------------------------------------------------------</div><div><div> 2 NUMBER OF SYMMETRY OPERATIONS</div><div><div> 1 0 0 0.00000000</div>
<div> 0 1 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 1</div><div> 1 0 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 2</div></div><div>--------------------------------------------------------------------------------------------------------------------------------------------</div>
<div>With WIEN12.1, before running the SCF-cycle, I first run: "init_lapw", and then "initso_lapw". Although init_lapw completes without error, "symmetso" gives error: "ERROR: negative position in rstruc. Please report". This is probably because, the position in case.outputs are negative for 3 atoms.</div>
<div><br></div><div>I tried to initialize the same case.struct with WIEN11.1. But there, "init_lapw" itself fails, with an empty case.in2c file. case.struct also get deleted. </div><div><br></div><div>So the problem is, without "initso_lapw" we can not do spin-orbit calculation for system with space-group 1. And without SO-calculation, we can not complete XMCD calculation. Similar problem was raised here (<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130123/0ce1abcc/attachment.htm">http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130123/0ce1abcc/attachment.htm</a>)Your suggestions needed. Thank you very much in advance.</div>
<div><br></div><div><br></div><div>With regards,</div><div>Prasenjit Roy</div><div>Radboud University</div><div>Nijmegen</div>
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