thanks deeapak.. I am now retrying by recheking these parameters.. as u have suggested.
Mohan L Verma --- On Wed, 17/8/11, deepak srinivasan <[email protected]> wrote: From: deepak srinivasan <[email protected]> Subject: Re: [SIESTA-L] tbtrans problem in polythiophene system To: [email protected] Date: Wednesday, 17 August, 2011, 12:19 PM Hi This error comes mostly due to mistakes while giving BufferAtomsLeft/Right and UsedAtomsLeft/Right Check if you have arranged the z drection atomic coordinates in ascending order also ensure that if the atomic coordinatess are in this order Bufferatomsleft usedatomsleft centralregion usedatomsright bufferatomsright -- regards deepak 3rd Year Under Graduate Electronics Design and Manufacturing IIIT (D&M),Kancheepuram IIT Madras Campus,Chennai
