Hi, I'm the beginner of VASP. The material i'm calculating is layer-structured hexagonal GaS having two repeating unit of S-Ga-Ga-S along z axis by van der Walls force. i use D2 to relax the bulk system by setting ISIF=3. lattice parameter of a and c change a little bit. a decreases by 0.0059% and c increases by 0.27% compared with the starting experimental structure. i want to calculate the DOS and band structure of one repeating unit along a and b two dimensions. Should i use the relaxed bulk structure to create 2D structure by using very large c (~25 angstrom)? Which ISIF (2 or 3?) should I use to relax the freshly created 2D system?
Million thanks!
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2D system ISIF setting
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mimisee
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2D system ISIF setting
Last edited by mimisee on Sun Aug 11, 2013 10:39 am, edited 1 time in total.
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support_vasp
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Re: 2D system ISIF setting
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