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	Surface geometry optimisation Started by aschenk	2 Replies 10676 Views	November 15, 2011, 08:05 by aschenk
	DFT calculations for two probe systems Started by jerry	7 Replies 16732 Views	November 11, 2011, 07:43 by jerry
	How can I interprete the result of Mulliken population analysis? Started by jjhskang	4 Replies 17235 Views	November 10, 2011, 10:17 by Anders Blom
	Convergence problem in 11.8b1 Started by BlackBarrel	6 Replies 15789 Views	November 5, 2011, 14:11 by Anders Blom
	Mulliken population Started by jerry	5 Replies 13980 Views	November 3, 2011, 15:51 by jerry
	band calculation of Fe FCC Started by jerry	1 Replies 10032 Views	October 31, 2011, 11:08 by Anders Blom
	electrochemical potentials of electrodes in two terminal device Started by jerry	2 Replies 13055 Views	October 30, 2011, 02:44 by jerry
	About the current of semiconductor nanotube Started by chp	3 Replies 29910 Views	October 28, 2011, 15:02 by chp
	How to set the spins of the right and left electrode atoms respectively? Started by albatross	7 Replies 27926 Views	October 28, 2011, 12:12 by Anders Blom
	Geometry setup of Metal-tube-metal junctions Started by perfetti	0 Replies 13383 Views	October 28, 2011, 01:24 by perfetti
	tolerance setting Started by jerry	8 Replies 21737 Views	October 26, 2011, 09:25 by jerry
	Why the number of electrons is so large Started by wring	10 Replies 32072 Views	October 25, 2011, 22:30 by Anders Blom
	what is multigrid residual? Started by camelluxin	1 Replies 17186 Views	October 22, 2011, 00:47 by Anders Blom
	Mulliken population Started by Roc	7 Replies 23684 Views	October 21, 2011, 10:52 by sergio
	scf failed Started by fee	1 Replies 11982 Views	October 20, 2011, 20:13 by Anders Blom
	Is ATK able to reproduce the experimental IV curve for bulk gold? Started by gst	4 Replies 18585 Views	October 20, 2011, 18:42 by Anders Blom
	planar/microscrope charge density/potential Started by caocao	4 Replies 19915 Views	October 16, 2011, 11:26 by Anders Blom
	optical properties of nanoribbon Started by camelluxin	4 Replies 12713 Views	October 13, 2011, 16:35 by camelluxin
	can i use vnl to build a probe like this: Cu(111)/Ta2O5(001)/Cu(111) Started by caocao	3 Replies 12720 Views	October 12, 2011, 10:02 by Anders Blom
	length as function of applied electric field. Started by swap700	3 Replies 19314 Views	October 10, 2011, 14:04 by Anders Blom

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