Dear Prof. Blaha, As suggested by you I made a supercell of 2x2x2 size and then replaced 4 Pd atoms by 4 Si atoms and then initialized the structure. (In order to check for different configurations I will also substitute Pd atoms by Si atoms randomly and check which configuration gives minimum Energy). In the mean time when I initialized the substituted structure, x sgroup suggests an orthombic cell, So I followed the following:
*Use structure file generated by x sgroup NO* *But then I get the following information:* SPACE GROUP CONTAINS INVERSION BUT ATOMS SHOULD BE SHIFTED BY 0.00000000 -3.87705800 3.97211150 (NOTE: You must convert carthesian to internal coordinates) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+56io 0pf+0w *So then I made the sfhit like as shown below* *oot@kbmaiti:~/WIEN2k/NdPd# x supercell Program generates supercell from a WIEN struct file. Filename of struct file: NdPd.struct Number of cells in x direction: 1 Number of cells in y direction: 1 Number of cells in z direction: 1 Optional shift all atoms by the same amount (fractional coordinates). Please enter x shift: 0 Please enter y shift: -0.4725 Please enter z shift: 0.47259* I converted the shift given in Cartesian coordinates to fractional co-ordinates. But then the structure is not correct as there are no Nd atoms at the edges after the given shift. And even after shift when I initialize I am getting the same thing as before and x sgroup still suggests and orthorhombic structure and I still get the information to shift the atoms. Should I accept the structure given by x sgroup and perform the calculations in the orthorhombic structure even though the experimental structure is hexagonal? Please suggest. Anup Pradhan Sakhya (Ph.D.) Visiting Post-Doctoral Fellow DCMP&MS, TIFR, Mumbai
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