Cell setting
|
ibrav=0
|
CELL_PARAMETERS( alat )
|
celldm(1)
|
A
|
CELL_PARAMETERS( bohr )
|
CELL_PARAMETERS( angstrom )
|
ibrav≠0
|
celldm(1:6)
|
A,B,C,cosAB,cosAC,cosBC
|
Atomic position setting
|
ATOMIC_POSITIONS (alat)
|
ATOMIC_POSITIONS (bohr)
|
ATOMIC_POSITIONS (angstrom)
|
ATOMIC_POSITIONS (crystal)
|
Note behind: