On 10/04/2011 05:43 AM, Ashish Kumar wrote: > Hello to all, > > I have tried for the vc-relax of Mo2C hexagonal system, job is not done > properly it come out in between and the atomic positions > > what I have given in the input file and what I am getting in the out > file is different. > (i) Why the crystal positions changes. what I think that the nature of > the atomic postions must be retained. > > In Input file > ATOMIC_POSITIONS (alat) > C 0.00 0.00 0.00 > Mo 0.3333333 0.666666 0.25 > Mo 0.6666666 0.333333 0.75 >
alat tells the program that the coordinates are Cartesian positions. You want "crystal" here. -- Michael J. Mehl Head, Center for Computational Materials Science Naval Research Laboratory Code 6390 Washington DC
