[Wien] warning: !!! Struct file is not consistent with space group found

Thanks a lot for such a systematic discussion. It helped me. I believe the following will help you. You ignored several warnings, so probably your calculation is incorrect. In case you did not mention but have the warnings from nn: WARNING: Mult not equal. PLEASE CHECK outputnn-file

[Wien] Electron density at ruthenium nucleus

Supercell will NEVER reduce the unit cell parameters. Probably you did it already in your first Au calculations ! Did you optimize the volume ?? After optimize.job the struct file contains the lattice parameters from your last calculation! PS: I don_t know what you want to simulate, but a

[Wien] need help

structure it displays wrong structure. however it define the same structure for space group 216. but i need the structure file with space group 225. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130114

[Wien] CORE electrons leak out of MT-sphere !!!!

Dear all: when I do the calculation for AuLa2OP2. I always has the problem: :WARNING: 0.031 Au CORE electrons leak out of MT-sphere :WARNING: Rerun lstart with lower E-core separation energy (or increase sphere size) :WARNING: 0.414 La CORE electrons leak out of

[Wien] CORE electrons leak out of MT-sphere !!!!

is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130114/e0cd318f/attachment.htm

[Wien] lapw7

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