thanks for your regard, I know atomic coordinates of atoms are in the block of AtomicCoordinatesAndAtomicSpecies, but after SW defect's effect, location of atom change. I don't have xcrysden,but befor using it we have towrite atoms' location, I want to know these location, for example new angles and new bonds' lengh and location of atoms in unit-cell. Thanks.
________________________________ From: Yunpeng Wang <[email protected]> To: roz _gh <[email protected]> Sent: Tuesday, April 23, 2013 8:12 PM Subject: RE: [SIESTA-L] defect in graphene 1. atomic coordinates of atoms are in the block of AtomicCoordinatesAndAtomicSpecies. You can change any or all of them as you wish. After changing the coordinates, you can use xcrysden or vesta to visualize the atomic structure to make sure it is the structure you want. 2. What is the difference between big unit-cell and super cell? In order to eliminate the interaction between the defects, a convergence test of defect formation energy as a function of size of unit cell is necessary. hope this helps best, Yun-Peng Wang PhD Candidate State Key Laboratory of Magnetism Institute of Physics, Chinese Academy of Science No.8 Nansan Street, Zhongguancun P.O. Box 603, Beijing 100190, China ________________________________ Date: Tue, 23 Apr 2013 08:15:03 -0700 From: [email protected] To: [email protected] Subject: [SIESTA-L] defect in graphene dear siesta users i work with siesta 2.0.2. i want to investigate Stone-Wales defect on graphene, but 1. I dont know how do atomic coordinates change? 2.can I consider a big unit-cell instead of a super cell? I want to create unit-cell that involves about 40 atoms, are the 40 atoms suitable? please help me, thanks...
