How to create the magnetic structures of 3 types (I, II and III) of AB-fcc structure using Standard script (Under test)

It'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 binary compounds that have the same crystal structure as NiO like FeO and MnO. We can use the scripts for NaCl as same as the ZB structure. check the following link:

http://materials-sciences-algerien1970.blogspot.com/2017/12/crystal-and-magnetic-structures-of-mns.html

We take the example the Nickel Oxide in the fcc structure

we first create a working directory

wien2k-tutorials> mkdir NiO
wien2k-tutorials> cd NiO

copy the struct file in the NiO directory

wien2k-tutorials/NiO> ls

NiO.struct

NiO.struct

NiO
F   LATTICE,NONEQUIV.ATOMS:  2 225 Fm-3m
MODE OF CALC=RELA unit=ang                                                     
  7.895279  7.895279  7.895279 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Ni1        NPT=  781  R0=0.00005000 RMT=   2.08      Z: 28.0
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=0.00000000
          MULT= 1          ISPLIT= 2
O 1        NPT=  781  R0=0.00010000 RMT=   1.84      Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      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 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       3
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       4
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
       5
 0 0 1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
       6
 0 0-1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
       7
 0 0-1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
       8
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
       9
 0-1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      10
 0 1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
      11
 0-1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      12
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      13
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      14
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      15
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      16
 1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
      17
-1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      18
-1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
      19
 1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
      20
 0 0 1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      21
 0 0 1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      22
 0 0-1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      23
 0 0-1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      24
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
      25
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
      26
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
      27
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      28
 0 0-1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
      29
 0 0-1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
      30
 0 0 1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
      31
 0 0 1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
      32
 0-1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
      33
 0 1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      34
 0-1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
      35
 0 1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      36
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      37
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      38
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      39
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      40
-1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
      41
 1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
      42
 1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      43
-1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
      44
 0 0-1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      45
 0 0-1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      46
 0 0 1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      47
 0 0 1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      48

Script afm-AB-fcc.sh

#!/bin/bash
#Script developped by Dr Abderrahmane Reggad
#email: abde.reggad@gmail.com


wdir="$(basename $PWD)"
 
 # save the original fcc structure
cp $wdir.struct $wdir.struct-cubic-F

# Creation of the AFM I structure

# make the atoms inequivalent by using supercell tool
cat <<! | x supercell
$wdir.struct
1
1
1
0
0
0
P
0
0
0
!

# save the P1x2x1 structure
cp *super.struct $wdir.struct-P
cp $wdir.struct-P $wdir.struct-P2

# create the AFM structure

sed -e '7s/./1/3' -e '13s/./1/3' -e '19s/./2/3' -e '25s/./2/3' $wdir.struct-P2 > $wdir.struct
cp $wdir.struct $wdir.struct-afmI-ws
sgroup -wi $wdir.struct -wo $wdir.struct_sgroup
cp $wdir.struct_sgroup $wdir.struct-afmI
cp $wdir.struct-cubic-F $wdir.struct

# Creation of the AFM II structure

# make the atoms inequivalent by using supercell tool
cat <<! | x supercell
$wdir.struct
1
2
1
0
0
0
P
0
0
0
!

# save the P1x2x1 structure
cp *super.struct $wdir.struct-P1x2x1
cp $wdir.struct-P1x2x1 $wdir.struct-P1x2x1-2

# create the AFM structure
sed -e '7 s/Ni/Ni1/' -e '13 s/Ni/Ni2/' -e '19 s/Ni/Ni1/' -e '25 s/Ni/Ni1/' \
-e '31 s/Ni/Ni2/' -e '37 s/Ni/Ni2/' -e '43 s/Ni/Ni1/' -e '49 s/Ni/Ni2/' \
$wdir.struct-P1x2x1-2 > $wdir.struct
rm $wdir.struct-P1x2x1-2
cp $wdir.struct $wdir.struct-afmIII-ws
sgroup -wi $wdir.struct -wo $wdir.struct_sgroup
cp $wdir.struct_sgroup $wdir.struct-afmIII
cp $wdir.struct-cubic-F $wdir.struct

# Creation of the AFM III structure

# make the atoms inequivalent by using supercell tool

cat <<! | x supercell
$wdir.struct
1
2
1
0
0
0
P
0
0
0
!

# save the P1x2x1 structure
cp *super.struct $wdir.struct-P1x2x1
cp $wdir.struct-P1x2x1 $wdir.struct-P1x2x1-2

# create the AFM structure
sed -e '7 s/Ni/Ni1/' -e '13 s/Ni/Ni2/' -e '19 s/Ni/Ni1/' -e '25 s/Ni/Ni1/' \
-e '31 s/Ni/Ni2/' -e '37 s/Ni/Ni2/' -e '43 s/Ni/Ni1/' -e '49 s/Ni/Ni2/' \
$wdir.struct-P1x2x1-2 > $wdir.struct

rm $wdir.struct-P1x2x1-2
cp $wdir.struct $wdir.struct-afmIII-ws
sgroup -wi $wdir.struct -wo $wdir.struct_sgroup
cp $wdir.struct_sgroup $wdir.struct-afmIII
cp $wdir.struct-cubic-F $wdir.struct

You may download the script from the following link:

https://github.com/jazairdz/Magnetic-calculations/blob/master/afm-AB-fcc.sh

Creation of magnetic structures

wien2k-tutorials/NiO> chmod +x afm-AB-fcc.sh

wien2k-tutorials/NiO> ./afm-AB-fcc.sh

The output magnetic structure NiO.struct-afmI is as follows:

NiO                                                                             
P   LATTICE,NONEQUIV.ATOMS:  4 221 Pm-3m
MODE OF CALC=RELA unit=ang 
  7.895279  7.895279  7.895279 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Ni1         NPT=  781  R0=0.00005000 RMT=    2.0800   Z: 28.
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= 3          ISPLIT= 2
       2: X=0.00000000 Y=0.50000000 Z=0.50000000
       2: X=0.50000000 Y=0.00000000 Z=0.50000000
Ni2         NPT=  781  R0=0.00005000 RMT=    2.0800   Z: 28.
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=0.00000000
          MULT= 3          ISPLIT= 2
       3: X=0.00000000 Y=0.50000000 Z=0.00000000
       3: X=0.00000000 Y=0.00000000 Z=0.50000000
O 1        NPT=  781  R0=0.00010000 RMT=    1.8400   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=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 2
O 2        NPT=  781  R0=0.00010000 RMT=    1.8400   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      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 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       3
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       4
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
       5
 0 0 1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
       6
 0 0-1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
       7
 0 0-1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
       8
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
       9
 0-1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      10
 0 1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
      11
 0-1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      12
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      13
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      14
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      15
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      16
 1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
      17
-1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      18
-1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
      19
 1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
      20
 0 0 1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      21
 0 0 1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      22
 0 0-1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      23
 0 0-1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      24
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
      25
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
      26
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
      27
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      28
 0 0-1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
      29
 0 0-1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
      30
 0 0 1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
      31
 0 0 1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
      32
 0-1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
      33
 0 1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      34
 0-1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
      35
 0 1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      36
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      37
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      38
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      39
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      40
-1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
      41
 1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
      42
 1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      43
-1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
      44
 0 0-1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      45
 0 0-1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      46
 0 0 1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      47
 0 0 1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      48

The output magnetic structure NiO.struct-afmII is as follows:

NiO                                                                             
R   LATTICE,NONEQUIV.ATOMS:  3 166 R-3m
MODE OF CALC=RELA unit=ang 
  5.582318  5.582318 27.354823 90.000000 90.000000120.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Ni1         NPT=  781  R0=0.00005000 RMT=    2.0800   Z: 28.
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.49999999 Y=0.50000000 Z=0.49999999
          MULT= 1          ISPLIT= 2
Ni2         NPT=  781  R0=0.00005000 RMT=    2.0800   Z: 28.
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   3: X=0.24999999 Y=0.25000000 Z=0.24999999
          MULT= 2          ISPLIT= 2
       3: X=0.75000000 Y=0.75000001 Z=0.75000001
O 1        NPT=  781  R0=0.00010000 RMT=    1.8400   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  12      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
       2
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
       3
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       4
-1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
       5
 0 0-1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
       6
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       7
 0 0-1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
       8
 0-1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
       9
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      10
 1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      11
 0 0 1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      12

The output magnetic structure NiO.struct-afmII is as follows:

NiO                                                                             
P   LATTICE,NONEQUIV.ATOMS: 16 25 Pmm2
MODE OF CALC=RELA unit=ang 
  7.895279  7.895279 15.790558 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.50000000 Z=0.75000000
          MULT= 1          ISPLIT= 2
Ni1         NPT=  781  R0=0.00005000 RMT=    2.0800   Z: 28.
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= 2
Ni2         NPT=  781  R0=0.00005000 RMT=    2.0800   Z: 28.
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=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 2
Ni3         NPT=  781  R0=0.00005000 RMT=    2.0800   Z: 28.
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=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Ni4         NPT=  781  R0=0.00005000 RMT=    2.0800   Z: 28.
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   5: X=0.50000000 Y=0.00000000 Z=0.75000000
          MULT= 1          ISPLIT= 2
Ni5         NPT=  781  R0=0.00005000 RMT=    2.0800   Z: 28.
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=0.00000000 Z=0.25000000
          MULT= 1          ISPLIT= 2
Ni6         NPT=  781  R0=0.00005000 RMT=    2.0800   Z: 28.
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   7: X=0.00000000 Y=0.50000000 Z=0.25000000
          MULT= 1          ISPLIT= 2
Ni7         NPT=  781  R0=0.00005000 RMT=    2.0800   Z: 28.
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   8: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 2
Ni8         NPT=  781  R0=0.00005000 RMT=    2.0800   Z: 28.
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   9: X=0.50000000 Y=0.50000000 Z=0.75000000
          MULT= 1          ISPLIT= 2
O 1        NPT=  781  R0=0.00010000 RMT=    1.8400   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=0.25000000
          MULT= 1          ISPLIT= 2
O 2        NPT=  781  R0=0.00010000 RMT=    1.8400   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  11: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
O 3        NPT=  781  R0=0.00010000 RMT=    1.8400   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  12: X=0.00000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 2
O 4        NPT=  781  R0=0.00010000 RMT=    1.8400   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  13: X=0.00000000 Y=0.00000000 Z=0.75000000
          MULT= 1          ISPLIT= 2
O 5        NPT=  781  R0=0.00010000 RMT=    1.8400   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  14: X=0.00000000 Y=0.00000000 Z=0.25000000
          MULT= 1          ISPLIT= 2
O 6        NPT=  781  R0=0.00010000 RMT=    1.8400   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  15: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
O 7        NPT=  781  R0=0.00010000 RMT=    1.8400   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  16: X=0.50000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 2
O 8        NPT=  781  R0=0.00010000 RMT=    1.8400   Z:  8.0
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 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       2
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       3
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       4

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How to create the magnetic structures of 3 types (I, II and III) of AB-fcc structure using Standard script (Under test)

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Calculating the magnetocrystalline anisotropy (wien mailing list)

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Magnetic and DFT+U calculations of SrVO3

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How to create the magnetic structures of 3 types (I, II and III) of AB-fcc structure using Standard script (Under test)

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