[Wien] x symmetry -up ERROR: negative position in rstruc

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[Wien] x symmetry -up ERROR: negative position in rstruc

Thanks for the report. I can confirm the problem with your struct file (and ifort 12 ?? bug ??). Although the coordinates are printed as: 17 0.000 0.500 0.250 a print* statements reveals that it is -1.xxxd-18 (instead of zero). Thus the following if statement stops

[Wien] orbital moment

Please check the scf file of the second method. Besides :ORB006: ORBITAL MOMENT: 0.00796 0.0 0.0 PROJECTION ON M 0.00796 You also have lines :POM002UP:Partial ORBITAL MOMENT in global orthog. system= -0.00015 -0.00015 -0.00015 :POM002DN:Partial ORBITAL MOMENT in global orthog. system=

[Wien] orbital moment

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