mukkelian/Shifter

If you want to shift the whole lattice system into any direction or want to put the complex molecule into the defined crystal box without distorting the system ( defined in terms of lattice parameters a,b,c) for any Density Functional theory (DFT) calculation or want to make slab by providing defined vacuum then this will be very useful. This program can read the input file named as 'a.xyz' and give the output file named as 'b.xyz'. Just follow the instructions given on the screen.

语言：Fortran · GitHub 星标：3 · Fork：0

话题：crystal-orientation · density-functional-theory · molecule · shift-crystal · shifter · shifting-lattice-sites · slab · vesta

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