[Wien] Nanowire_structure_file_help

2012-12-10 Thread jyoti thakur
structure file for this nanowires.Your help and support in this regard will accelerate my initial work of ph.d thesis. Jyoti Thakur -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121210/7811c788

[Wien] Nanowire_structure_file_help

2012-12-10 Thread Peter Blaha
You are starting from a FCC cell !! You have to create a P cell, with a small c-lattice parameter (corresponding to the desired Au-Au distance) and large a,b parameters. And: Before running the calculations, look at your structure in xcrysden. PS: Make sure, before running the bandstructure,

[Wien] Problem with Sulfur RMT SnS2

2012-12-10 Thread Gavin Abo
... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121210/bdfd43d4/attachment.htm -- next part -- SnS2 H LATTICE,NONEQUIV.ATOMS: 2164_P-3m1