Hello,
here is an example of structure file for GaAs. It has a zinc-blende
structure with 2-atom primitive cell or 8-atom conventional cell. The
key is to label atoms (Ga1, Ga2, etc.) in order to avoid their
recognition as equivalent spices.
Please note that such a structure will have lower symmetry (in this case
just translational symmetry), which will significantly decrease the
computational performance. It is therefore not advised to do it without
a special need.
Oleg
+++++++++++++++++++++++++++++++
GaAs
P LATTICE,NONEQUIV.ATOMS: 8 1 P1
MODE OF CALC=RELA unit=bohr
10.841631 10.841631 10.841631 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ga1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ga2 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.50000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Ga3 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Ga4 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
As1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 33.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.75000000 Y=0.75000000 Z=0.25000000
MULT= 1 ISPLIT= 8
As2 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 33.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.75000000 Y=0.25000000 Z=0.75000000
MULT= 1 ISPLIT= 8
As3 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 33.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.25000000 Y=0.75000000 Z=0.75000000
MULT= 1 ISPLIT= 8
As4 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 33.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
On 28/10/2013 4:06 PM, Gang Li wrote:
Dear wien2k experts:
I am wondering if it is possible for wien2k to run with conventional
cell instead of primitive cell? If it is, could anyone figure out to me
how this is realized in practice.
thanks,
Gang
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--
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: [email protected]
Homepage: http://www.tbrri.com/~orubel/
_______________________________________________
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