[Wien] inclmcopy setup
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Feb 22 09:29:49 CET 2011
Ok:
You want an AFM structure, where Pu1=Pu2=up, Pu3=dn = Pu4 (of the nonmagnetic structure).
It is a bit lengthy, but thats the way to do:
1) You would start with a struct file (because this obeys your "wishes" above) like:
puo2
P LATTICE,NONEQUIV.ATOMS: 3
MODE OF CALC=RELA unit=bohr
10.318287 10.318287 10.318287 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT=-2
ATOM -1: X=0.50000000 Y=0.50000000 Z=0.00000000
Pu1 NPT= 781 R0=0.0000010 RMT= 2.17 Z: 94.0
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= 2 ISPLIT= 8
-3: X=0.00000000 Y=0.50000000 Z=0.50000000
Pu3 NPT= 781 R0=0.0000010 RMT= 2.17 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 8 ISPLIT= 8
-4: X=0.75000000 Y=0.75000000 Z=0.25000000
-4: X=0.75000000 Y=0.25000000 Z=0.75000000
-4: X=0.25000000 Y=0.75000000 Z=0.75000000
-4: X=0.25000000 Y=0.25000000 Z=0.75000000
-4: X=0.75000000 Y=0.75000000 Z=0.75000000
-4: X=0.75000000 Y=0.25000000 Z=0.25000000
-4: X=0.25000000 Y=0.75000000 Z=0.25000000
O NPT= 781 R0=0.0001000 RMT= 1.92 Z: 8.0
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
00 NUMBER OF SYMMETRY OPERATIONS
2) When running sgroup, it reduces the structure by a factor of two and builds a tetragonal lattice:
puo2
P LATTICE,NONEQUIV.ATOMS: 3 123 P4/mmm
MODE OF CALC=RELA unit=bohr
7.296131 7.296131 10.318287 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Pu1 NPT= 781 R0=0.0000010 RMT= 2.17 Z: 94.0
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=0.50000000
MULT= 1 ISPLIT=-2
Pu2 NPT= 781 R0=0.0000010 RMT= 2.17 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.50000000 Z=0.25000000
MULT= 4 ISPLIT= 8
-3: X=0.50000000 Y=0.00000000 Z=0.25000000
-3: X=0.00000000 Y=0.50000000 Z=0.75000000
-3: X=0.50000000 Y=0.00000000 Z=0.75000000
O 1 NPT= 781 R0=0.0001000 RMT= 1.92 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
16 NUMBER OF SYMMETRY OPERATIONS
This file has a "rotated" coordinate system (x and y are rotated by 45 degrees).
3) In order to work with afminput, you need a "nonmagnetic" file in the identical coordinate system,
i.e. in the above struct file you make both Pu "equivalent". However, for such a file sgroup would
dedect it to be fcc cubic again (with a rotated coordinate system). To enforce a tetragonal lattice,
you change the c-parameter by some small number (see below)
puo2
P LATTICE,NONEQUIV.ATOMS: 2 123 P4/mmm
MODE OF CALC=RELA unit=bohr
7.296131 7.296131 11.318287 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT=-2
ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000
Pu2 NPT= 781 R0=0.0000010 RMT= 2.17 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.50000000 Z=0.25000000
MULT= 4 ISPLIT= 8
-3: X=0.50000000 Y=0.00000000 Z=0.25000000
-3: X=0.00000000 Y=0.50000000 Z=0.75000000
-3: X=0.50000000 Y=0.00000000 Z=0.75000000
O 1 NPT= 781 R0=0.0001000 RMT= 1.92 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
16 NUMBER OF SYMMETRY OPERATIONS
4) Running sgroup for this file, detecs a bc tetragonal cell, again with 16 operations,
which should be your case.struct_supergroup
puo2
B LATTICE,NONEQUIV.ATOMS: 2 139 I4/mmm
MODE OF CALC=RELA unit=bohr
7.296131 7.296131 10.318287 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Pu1 NPT= 781 R0=0.0000010 RMT= 2.17 Z: 94.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.00000000 Y=0.50000000 Z=0.25000000
MULT= 2 ISPLIT= 8
2: X=0.50000000 Y=0.00000000 Z=0.25000000
O 1 NPT= 781 R0=0.0001000 RMT= 1.92 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
16 NUMBER OF SYMMETRY OPERATIONS
5) When you run x afminput with these files, it says:
case.struct_supergroup present
The super and subgroups are KLASSENGLEICH
You must specify a translation vector which transforms the
spin-up into the spin-dn atom (e.g.: 0.5,0.5,0.5 for AFM bcc Cr)!
And you should obviously put (because this is the translation which connects
the Pu at the origin with the one at the center of the cell):
0.5,0.5,0.5
And this creates the required case.inclmcopy_st
------------------
If this is too complicated, just stop after sgroup has generated the proper AF tetragonal struct file,
(step 2), forget about the supergroup-file and runafm_lapw, but use runsp_lapw instead. It will give (if it wants
to be AFM) the same results, but with a doubled computational effort, which is, however, negligible for
these small cells.
Am 22.02.2011 02:41, schrieb hao wang:
> Dear Prof. Blaha and users,
> Thank you very much.
> The PuO2 AF structure file built along (001). 4 Pu have the same symmetry and Pu1=Pu2=up, Pu3=dn. the inst file is attached. the net spin is zero. So please tell me where is wrong.
>
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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