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

2013-01-12 Thread Uday
Dear Prof. Blaha and WIEN2K users I constructed a 2x1x1 supercell of a tetragonal unitcell(Space group 129 P4/nmm) consist of 5 non-equivalent atoms. The supercell having 10 atoms and I replaced one atom with another impurity atom and started init_lapw. After nn calculation it takes a different

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

2013-01-12 Thread Gavin Abo
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[Wien] warning: !!! Struct file is not consistent with space group found

2013-01-12 Thread Mohamed ouaissa
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[Wien] Electron density at ruthenium nucleus

2013-01-12 Thread Robert Larson
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[Wien] ROTODEF error

2013-01-12 Thread Rakesh K. Tiwari
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