hi,
I need some help in drawing crystal using xcrysden. Sir/Madam, let us take the
case of FCC for which ibrav=2, and celldm(1)=9.000. Now if i know that i have
18 atoms in my unit cell and i know the Cartesian co-ordinates{x,y,z} of each
atom in angstrom/bhor. I want to know that how can i draw my unit cell with
giving positions of all the atoms without using the symmetries by xcrysden??.
Means like if i specifiy,
& system
ibrav=2, celldm(1)=9.00, nat=1,......
ATOMIC POSITIONS{angstrom}
A? 0? 4.5 0
now if we visualise this type of structure with Xcrysden, we found a number of
atoms genrated due to symmetry. If i make a file like
?& system
ibrav=2, celldm(1)=9.00, nat=18,......
ATOMIC POSITIONS{angstrom}
A? 0? 4.5 0
/
18 times we have specified the co-ordinates
/
/
A? 4.5 0 0
Xcrysden will give warning like atom 10 and 90 are very close like that.
Sir i want to know is there any way so that i can make my PWSCF input file with
angstrom/bohr postions such that with one atomic postion Xcrysden will show
only one atom??
Means i will give 18 atomic postions and xcrysden will produce 18 atom unit
cell without using symmatries.
Thanks for your help,
Neel Singh,
Univeristy of Delhi,
India
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