[Wien] total energy of indevudual atom for cohesion energy
youcef bouhadda
bouhadda at yahoo.com
Sat Jun 17 10:49:42 CEST 2006
First, i would like to thank Dr Stefaan Cottenier, for his replay and help, and Dr L. D. Marks for his helpful notes and suggestions.
But, i do the calculation for the Fe and Ti and also for Zr (for ZrNiH enthalpy) no convergence (between 300 and 400 iterations). I have save calculations after evry 50 iteration (save_lapw case1 in xterm) i have use 0.004 (mixing).
Thank you again
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