Wien2k will by default always use the smallest possible unit cell.
Eg. for a fcc Cu cell (F -attice), you have only one atom (0,0,0), but if you
want to run this in a simple cubic lattice (P lattice, identical lattice
parameters),
you would have 4 atoms (+(0.5,0.5,0) and permutations).
However, w2k does NOT allow such a calculation with 4 EQUIVALENT atoms.
If you still want to use a P cell with FOUR atoms, you have to make them
NON_EQUIVALENT. You can do this eg. by naming the atoms Cu1, Cu2, Cu3 and Cu4.
Now the same happens for your problem. The "R" cell is 3 times smaller than the
"H" setting. If you want to use the H lattice, you must make some/all atoms
non-equivalent by the method explained above.
PS: Do you know "why" you want the H setting ?
It makes only sense for E-tot comparison with different phases (in "real"
H-cells)
or when you want to do impurities, vacancies,... (although than the cell is
still
too small).
Am 08.02.2014 12:14, schrieb Stefaan Cottenier:
I want to run sm metal in hexagonal axes, as Prof. Cottenier said, the
file struct should be as below;
You asked for the hexagonal information -- which you got. This does define the
correct lattice, and wien2k can read/understand this, but cannot work with such
a structure
file as such. As said before (see usersguide), for rhombohedral lattices you
have to give the hexagonal lattice constant but rhombohedral coordinates.
During init_lapw,
sgroup will make this conversion for you. If you accept its suggestion (which
has only 3 atoms), dstart will run fine.
Stefaan
H LATTICE,NONEQUIV.ATOMS 2 166 R-3m
MODE OF CALC=RELA unit=bohr
6.856115 6.856115 49.573186 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 3 ISPLIT=15
-1: X=0.66666667 Y=0.33333333 Z=0.33333333
-1: X=0.33333333 Y=0.66666667 Z=0.66666667
Sm NPT= 781 R0=.000010000 RMT= 2.50000 Z: 62.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.22222222
MULT= 6 ISPLIT=15
-2: X=0.66666667 Y=0.33333333 Z=0.55555556
-2: X=0.33333333 Y=0.66666667 Z=0.88888889
-2: X=0.00000000 Y=0.00000000 Z=0.77777778
-2: X=0.66666667 Y=0.33333333 Z=0.11111111
-2: X=0.33333333 Y=0.66666667 Z=0.44444444
Sm NPT= 781 R0=.000010000 RMT= 2.50000 Z: 62.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
I make this structure, but when i initialized it, the new error in
dstart is obsearved as
Error in DSTART
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 1 2
'ROTDEF' - atomposition of jatom 0.0000000 0.0000000 0.0000000
'ROTDEF' - atomposition of index 0.6666667 0.3333333 0.3333333
Please let me know, how can i solve it?
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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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