t's very difficult to create the magnetic structure of different types. I have developped 3 scripts which make the operation automatic and needs only the struct file. The scripts create only the magnetic structures of types I,II and III of fcc structure.
NB: The scripts are applicable for all the perovskite compounds (ABO3) in the orthorhombic structure
We take the example the compound BaDyO3 in the orthorhombic structure Pnma #62
we first create a working directory
wien2k-tutorials> mkdir BaDyO3
wien2k-tutorials> cd BaDyO3
copy the struct file in the BaDyO3 directory
wien2k-tutorials/BaDyO3> ls
BaDyO3.struct
BaDyO3.struct
BaDyO3
P LATTICE,NONEQUIV.ATOMS: 4 62_Pnma
MODE OF CALC=RELA unit=bohr
11.330000 15.970000 11.160000 90.000000 90.000000 90.000000
ATOM -1: X=0.04000000 Y=0.75000000 Z=0.99000000
MULT= 4 ISPLIT= 8
ATOM -1:X= 0.96000000 Y=0.25000000 Z=0.01000000
ATOM -1:X= 0.54000000 Y=0.75000000 Z=0.51000000
ATOM -1:X= 0.46000000 Y=0.25000000 Z=0.49000000
Ba NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 56.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -2: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 4 ISPLIT= 8
ATOM -2:X= 0.50000000 Y=0.50000000 Z=0.00000000
ATOM -2:X= 0.00000000 Y=0.00000000 Z=0.50000000
ATOM -2:X= 0.50000000 Y=0.00000000 Z=0.00000000
Dy NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 66.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.48000000 Y=0.75000000 Z=0.08000000
MULT= 4 ISPLIT= 8
ATOM -3:X= 0.52000000 Y=0.25000000 Z=0.92000000
ATOM -3:X= 0.98000000 Y=0.75000000 Z=0.42000000
ATOM -3:X= 0.02000000 Y=0.25000000 Z=0.58000000
O NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -4: X=0.29000000 Y=0.54000000 Z=0.70000000
MULT= 8 ISPLIT= 8
ATOM -4:X= 0.71000000 Y=0.46000000 Z=0.30000000
ATOM -4:X= 0.79000000 Y=0.54000000 Z=0.80000000
ATOM -4:X= 0.21000000 Y=0.46000000 Z=0.20000000
ATOM -4:X= 0.21000000 Y=0.04000000 Z=0.20000000
ATOM -4:X= 0.79000000 Y=0.96000000 Z=0.80000000
ATOM -4:X= 0.71000000 Y=0.04000000 Z=0.30000000
ATOM -4:X= 0.29000000 Y=0.96000000 Z=0.70000000
O NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
8 NUMBER OF SYMMETRY OPERATIONS
-1 0 0-0.00000000
0-1 0-0.00000000
0 0-1-0.00000000
1
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.50000000
0-1 0 0.00000000
0 0 1 0.50000000
3
-1 0 0-0.00000000
0 1 0 0.50000000
0 0-1-0.00000000
4
-1 0 0 0.50000000
0 1 0 0.50000000
0 0 1 0.50000000
5
1 0 0 0.50000000
0-1 0 0.50000000
0 0-1 0.50000000
6
1 0 0 0.00000000
0-1 0 0.50000000
0 0 1 0.00000000
7
1 0 0 0.50000000
0 1 0-0.00000000
0 0-1 0.50000000
8
Script ABO3-ortho-afm.sh
#!/bin/bash
# Developped by Dr Abderrahmane Reggad
# email: abde.reggad@gmail.com
wdir="$(basename $PWD)"
# Creation of AFM I structure
cp $wdir.struct-split $wdir.struct-splitI
sed -e '16s/./1/3' -e '44s/./1/3' -e '48s/./2/3' -e '54s/./2/3' $wdir.struct-splitI > $wdir.struct-afmIws
cp $wdir.struct-afmIws $wdir.struct
sgroup -wi $wdir.struct -wo $wdir.struct_sgroup
cp $wdir.struct_sgroup $wdir.struct-afmI
rm $wdir.struct-splitI
# Creation of AFM II structure
cp $wdir.struct-split $wdir.struct-splitII
sed -e '16s/./1/3' -e '44s/./2/3' -e '48s/./1/3' -e '54s/./2/3' $wdir.struct-splitII > $wdir.struct-afmIIws
cp $wdir.struct-afmIIws $wdir.struct
sgroup -wi $wdir.struct -wo $wdir.struct_sgroup
cp $wdir.struct_sgroup $wdir.struct-afmII
rm $wdir.struct-splitII
# Creation of AFM III structure
cp $wdir.struct-split $wdir.struct-splitIII
sed -e '16s/./1/3' -e '44s/./2/3' -e '48s/./2/3' -e '54s/./1/3' $wdir.struct-splitIII > $wdir.struct-afmIIIws
cp $wdir.struct-afmIIIws $wdir.struct
sgroup -wi $wdir.struct -wo $wdir.struct_sgroup
cp $wdir.struct_sgroup $wdir.struct-afmIII
rm $wdir.struct-splitIII
Creation of the magnetic structures
wien2k-tutorials/NiO> chmod +x ABO3-ortho-afm.sh
wien2k-tutorials/NiO> ./ABO3-ortho-afm.sh
The output magnetic structures are:
BaDyO3.struct-afmI
BaDyO3
P LATTICE,NONEQUIV.ATOMS: 6 14 P21/c
MODE OF CALC=RELA unit=bohr
11.330000 15.970000 11.160000 90.000000 90.000000 90.000000
ATOM 1: X=0.46000000 Y=0.75000000 Z=0.99000000
MULT= 4 ISPLIT= 8
1: X=0.04000000 Y=0.25000000 Z=0.49000000
1: X=0.54000000 Y=0.25000000 Z=0.01000000
1: X=0.96000000 Y=0.75000000 Z=0.51000000
Ba1 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 56.0
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=0.00000000 Z=0.50000000
MULT= 2 ISPLIT= 8
2: X=0.00000000 Y=0.00000000 Z=0.00000000
Dy1 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 66.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 3: X=0.98000000 Y=0.25000000 Z=0.92000000
MULT= 4 ISPLIT= 8
3: X=0.52000000 Y=0.75000000 Z=0.42000000
3: X=0.02000000 Y=0.75000000 Z=0.08000000
3: X=0.48000000 Y=0.25000000 Z=0.58000000
O 1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 4: X=0.79000000 Y=0.04000000 Z=0.30000000
MULT= 4 ISPLIT= 8
4: X=0.71000000 Y=0.96000000 Z=0.80000000
4: X=0.21000000 Y=0.96000000 Z=0.70000000
4: X=0.29000000 Y=0.04000000 Z=0.20000000
O 2 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 5: X=0.71000000 Y=0.54000000 Z=0.80000000
MULT= 4 ISPLIT= 8
5: X=0.79000000 Y=0.46000000 Z=0.30000000
5: X=0.29000000 Y=0.46000000 Z=0.20000000
5: X=0.21000000 Y=0.54000000 Z=0.70000000
O 3 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 6: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 2 ISPLIT= 0
6: X=0.00000000 Y=0.50000000 Z=0.00000000
Dy2 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 66.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
4 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.50000000
0-1 0 0.00000000
0 0 1 0.50000000
2
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
3
1 0 0 0.50000000
0 1 0 0.00000000
0 0-1 0.50000000
4
BaDyO3.struct-afmII
BaDyO3
P LATTICE,NONEQUIV.ATOMS: 12 2 P-1
MODE OF CALC=RELA unit=bohr
11.160000 11.330000 15.970000 90.000000 90.000000 90.000000
ATOM 1: X=0.49000000 Y=0.04000000 Z=0.25000000
MULT= 2 ISPLIT= 8
1: X=0.51000000 Y=0.96000000 Z=0.75000000
Ba1 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 56.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.01000000 Y=0.54000000 Z=0.25000000
MULT= 2 ISPLIT= 8
2: X=0.99000000 Y=0.46000000 Z=0.75000000
Ba2 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 56.0
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=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Dy1 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 66.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 4: X=0.58000000 Y=0.48000000 Z=0.25000000
MULT= 2 ISPLIT= 8
4: X=0.42000000 Y=0.52000000 Z=0.75000000
O 1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 5: X=0.92000000 Y=0.98000000 Z=0.25000000
MULT= 2 ISPLIT= 8
5: X=0.08000000 Y=0.02000000 Z=0.75000000
O 2 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 6: X=0.20000000 Y=0.29000000 Z=0.04000000
MULT= 2 ISPLIT= 8
6: X=0.80000000 Y=0.71000000 Z=0.96000000
O 3 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 7: X=0.30000000 Y=0.79000000 Z=0.04000000
MULT= 2 ISPLIT= 8
7: X=0.70000000 Y=0.21000000 Z=0.96000000
O 4 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 8: X=0.70000000 Y=0.21000000 Z=0.54000000
MULT= 2 ISPLIT= 8
8: X=0.30000000 Y=0.79000000 Z=0.46000000
O 5 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 9: X=0.80000000 Y=0.71000000 Z=0.54000000
MULT= 2 ISPLIT= 8
9: X=0.20000000 Y=0.29000000 Z=0.46000000
O 6 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 10: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 0
Dy2 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 66.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 11: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 0
Dy3 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 66.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 12: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 0
Dy4 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 66.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
2 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
2
BaDyO3.struct-afmIII
BaDyO3
P LATTICE,NONEQUIV.ATOMS: 12 2 P-1
MODE OF CALC=RELA unit=bohr
11.160000 11.330000 15.970000 90.000000 90.000000 90.000000
ATOM 1: X=0.49000000 Y=0.04000000 Z=0.25000000
MULT= 2 ISPLIT= 8
1: X=0.51000000 Y=0.96000000 Z=0.75000000
Ba1 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 56.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.01000000 Y=0.54000000 Z=0.25000000
MULT= 2 ISPLIT= 8
2: X=0.99000000 Y=0.46000000 Z=0.75000000
Ba2 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 56.0
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=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Dy1 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 66.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 4: X=0.58000000 Y=0.48000000 Z=0.25000000
MULT= 2 ISPLIT= 8
4: X=0.42000000 Y=0.52000000 Z=0.75000000
O 1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 5: X=0.92000000 Y=0.98000000 Z=0.25000000
MULT= 2 ISPLIT= 8
5: X=0.08000000 Y=0.02000000 Z=0.75000000
O 2 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 6: X=0.20000000 Y=0.29000000 Z=0.04000000
MULT= 2 ISPLIT= 8
6: X=0.80000000 Y=0.71000000 Z=0.96000000
O 3 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 7: X=0.30000000 Y=0.79000000 Z=0.04000000
MULT= 2 ISPLIT= 8
7: X=0.70000000 Y=0.21000000 Z=0.96000000
O 4 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 8: X=0.70000000 Y=0.21000000 Z=0.54000000
MULT= 2 ISPLIT= 8
8: X=0.30000000 Y=0.79000000 Z=0.46000000
O 5 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 9: X=0.80000000 Y=0.71000000 Z=0.54000000
MULT= 2 ISPLIT= 8
9: X=0.20000000 Y=0.29000000 Z=0.46000000
O 6 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 10: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 0
Dy2 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 66.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 11: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 0
Dy3 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 66.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 12: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 0
Dy4 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 66.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
2 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
2
You may download the script from the following link:
https://github.com/jazairdz/Magnetic-Properties/blob/master/ABO3-ortho-afm.sh
Reference: The presentation of our colleague deceased Dr Youcef Benaissa Cherif
http://aljazairi1970.blogspot.com/2021/02/workshop-de-mostaganem-le-calcul.html
Hello, my name is Dr Abderrahmane Reggad. I'm a 53 year old and I am a researcher in materials' sciences. 
1 Comments
this is a good read! check out our GSTR 9
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