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@mukkelian
mukkelian authored Feb 23, 2025
1 parent 1ace9e9 commit 55be61d
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18 changes: 18 additions & 0 deletions examples/Simple_Cubic/222/in.ether
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h ! (I/H) Ising/Heisenberg model
6000 ! MC steps
4000 ! equilibration steps
100 5 5 ! Temp(K) ==> final, initial, interval
1 1 ! Moment
2 ! no. of species to include
A B ! included species symbols
2 2 2 ! cell size
.F. ! for staggered magn.
c c c ! boundary CLOSED/OPEN (c/o)
20 ! for sampling
.F. 10 ! logic, least phi angle to run
20 ! MC step interval to calculate observables
.F. 5 5 0 ! Magnetic field logic, Mx, My, Mz
2 ! g_factor
.F. ! SIA logic
.F. 3 ! Parameter logic, value (meV)
.T. 40 12 ! Overrelaxed method logic (T/F), overrelaxation steps, start after MC interval
3 changes: 3 additions & 0 deletions examples/Simple_Cubic/222/j_exchange
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1 ! no. of distinct bond
5.0 1 ! bond length, no. of similar bonds
A B -3 1 1 1 ! ith ion, jth ion, j_value, anisotropy (Jxx, Jyy, Jzz)
4 changes: 4 additions & 0 deletions examples/Simple_Cubic/222/run_ether.sh
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export OMP_NUM_THREADS=2
ulimit -v unlimited
ulimit -s unlimited
mpirun -np 6 ./ether
1 change: 1 addition & 0 deletions examples/Simple_Cubic/222/single_ion_anisotropy
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A 0 -2 -2
9 changes: 9 additions & 0 deletions examples/Simple_Cubic/222/staggered
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c(i) atom(i)
c(i+1) atom(i+1)
. .
. .
. .
16 changes: 16 additions & 0 deletions examples/Simple_Cubic/222/structure.vasp
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structure
1.0
10.0000000000 0.0000000000 0.0000000000
0.0000000000 10.0000000000 0.0000000000
0.0000000000 0.0000000000 10.0000000000
A B
4 4
Cartesian
0.000000000 0.000000000 0.000000000
0.000000000 5.000000000 5.000000000
5.000000000 0.000000000 5.000000000
5.000000000 5.000000000 0.000000000
0.000000000 0.000000000 5.000000000
0.000000000 5.000000000 0.000000000
5.000000000 0.000000000 0.000000000
5.000000000 5.000000000 5.000000000
18 changes: 18 additions & 0 deletions examples/Simple_Cubic/AFM/in.ether
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h ! (I/H) Ising/Heisenberg model
6000 ! MC steps
4000 ! equilibration steps
100 5 5 ! Temp(K) ==> final, initial, interval
1 1 ! Moment
2 ! no. of species to include
A B ! included species symbols
6 6 6 ! cell size
.T. ! for staggered magn.
c c c ! boundary CLOSED/OPEN (c/o)
20 ! for sampling
.F. 10 ! logic, least phi angle to run
20 ! MC step interval to calculate observables
.F. 5 5 0 ! Magnetic field logic, Mx, My, Mz
2 ! g_factor
.F. ! SIA logic
.F. 3 ! Parameter logic, value (meV)
.T. 40 12 ! Overrelaxed method logic (T/F), overrelaxation steps, start after MC interval
3 changes: 3 additions & 0 deletions examples/Simple_Cubic/AFM/j_exchange
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1 ! no. of distinct bond
5.0 1 ! bond length, no. of similar bonds
A B 3 1 1 1 ! ith ion, jth ion, j_value, anisotropy (Jxx, Jyy, Jzz)
9 changes: 9 additions & 0 deletions examples/Simple_Cubic/AFM/primitive.vasp
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structure
1.0
5.0000000000 0.0000000000 0.0000000000
0.0000000000 5.0000000000 0.0000000000
0.0000000000 0.0000000000 5.0000000000
A
1
Cartesian
0.000000000 0.000000000 0.000000000
4 changes: 4 additions & 0 deletions examples/Simple_Cubic/AFM/run_ether.sh
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export OMP_NUM_THREADS=2
ulimit -v unlimited
ulimit -s unlimited
mpirun -np 6 ./ether
1 change: 1 addition & 0 deletions examples/Simple_Cubic/AFM/single_ion_anisotropy
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A 0 -2 -2
16 changes: 16 additions & 0 deletions examples/Simple_Cubic/AFM/staggered
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1
1
1
1
-1
-1
-1
-1



c(i) atom(i)
c(i+1) atom(i+1)
. .
. .
. .
16 changes: 16 additions & 0 deletions examples/Simple_Cubic/AFM/structure.vasp
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structure
1.0
10.0000000000 0.0000000000 0.0000000000
0.0000000000 10.0000000000 0.0000000000
0.0000000000 0.0000000000 10.0000000000
A B
4 4
Cartesian
0.000000000 0.000000000 0.000000000
0.000000000 5.000000000 5.000000000
5.000000000 0.000000000 5.000000000
5.000000000 5.000000000 0.000000000
0.000000000 0.000000000 5.000000000
0.000000000 5.000000000 0.000000000
5.000000000 0.000000000 0.000000000
5.000000000 5.000000000 5.000000000
18 changes: 18 additions & 0 deletions examples/Simple_Cubic/in.ether
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h ! (I/H) Ising/Heisenberg model
6000 ! MC steps
4000 ! equilibration steps
100 5 5 ! Temp(K) ==> final, initial, interval
1 1 ! Moment
2 ! no. of species to include
A B ! included species symbols
6 6 6 ! cell size
.F. ! for staggered magn.
c c c ! boundary CLOSED/OPEN (c/o)
20 ! for sampling
.F. 10 ! logic, least phi angle to run
20 ! MC step interval to calculate observables
.F. 5 5 0 ! Magnetic field logic, Mx, My, Mz
2 ! g_factor
.F. ! SIA logic
.F. 3 ! Parameter logic, value (meV)
.T. 40 12 ! Overrelaxed method logic (T/F), overrelaxation steps, start after MC interval
3 changes: 3 additions & 0 deletions examples/Simple_Cubic/j_exchange
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1 ! no. of distinct bond
5.0 1 ! bond length, no. of similar bonds
A B -3 1 1 1 ! ith ion, jth ion, j_value, anisotropy (Jxx, Jyy, Jzz)
4 changes: 4 additions & 0 deletions examples/Simple_Cubic/run_ether.sh
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export OMP_NUM_THREADS=2
ulimit -v unlimited
ulimit -s unlimited
mpirun -np 6 ./ether
1 change: 1 addition & 0 deletions examples/Simple_Cubic/single_ion_anisotropy
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@@ -0,0 +1 @@
A 0 -2 -2
9 changes: 9 additions & 0 deletions examples/Simple_Cubic/staggered
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@@ -0,0 +1,9 @@




c(i) atom(i)
c(i+1) atom(i+1)
. .
. .
. .
16 changes: 16 additions & 0 deletions examples/Simple_Cubic/structure.vasp
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structure
1.0
10.0000000000 0.0000000000 0.0000000000
0.0000000000 10.0000000000 0.0000000000
0.0000000000 0.0000000000 10.0000000000
A B
4 4
Cartesian
0.000000000 0.000000000 0.000000000
0.000000000 5.000000000 5.000000000
5.000000000 0.000000000 5.000000000
5.000000000 5.000000000 0.000000000
0.000000000 0.000000000 5.000000000
0.000000000 5.000000000 0.000000000
5.000000000 0.000000000 0.000000000
5.000000000 5.000000000 5.000000000
20 changes: 20 additions & 0 deletions examples/Spinels/in.ether
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h ! (I/H) Ising/Heisenberg model
7000 ! MC steps
5000 ! equilibration steps
10.0 0.2 0.2 ! Temp(K) ==> final, initial, interval
2.5 1 0 ! Moment
2 ! no. of species to include
Co V ! included species symbols
6 6 6 ! cell size
.F. ! for staggered magn.
c c c ! boundary CLOSED/OPEN (c/o)
20 ! for sampling
.T. 10 ! logic, least phi angle to run
50 ! MC step interval to calculate observables
.F. 5 5 0 ! Magnetic field logic, Mx, My, Mz
2 ! g_factor
.T. ! SIA logic
.T. 1 ! Parameter logic, value (meV)
.T. 30 52 ! Overrelaxed method logic (T/F), overrelaxation steps, start after MC interval
.F. 11 .T. ! Exchange Algo(T/F), interval to exchange, use provided equi-spaced temperature (T/F)
0.01 10 .F. !beta critria, steps to converge beta(M), steps for opt P(M), logic to use previous beta file
10 changes: 10 additions & 0 deletions examples/Spinels/j_exchange
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3 ! no. of distinct bond
2.82843 1 ! bond length, no. of similar bonds
V V 0.2 1 1 1 ! ith ion, jth ion, j_value, anisotropy (Jxx, Jyy, Jzz)


3.31662 1
V Co 0.8 1 1 1

3.46410 1
Co Co -1 1 1 1
4 changes: 4 additions & 0 deletions examples/Spinels/run_ether.sh
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export OMP_NUM_THREADS=2
ulimit -v unlimited
ulimit -s unlimited
mpirun -np 6 ./ether
3 changes: 3 additions & 0 deletions examples/Spinels/single_ion_anisotropy
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co 1 1 0
V 1 1 0
O 0 0 0
64 changes: 64 additions & 0 deletions examples/Spinels/structure.vasp
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CoV2O4
1.0
8.0000000000 0.0000000000 0.0000000000
0.0000000000 8.0000000000 0.0000000000
0.0000000000 0.0000000000 8.0000000000
Co V O
8 16 32
Cartesian
3.000000000 3.000000000 3.000000000
5.000000000 5.000000000 5.000000000
3.000000000 7.000000000 7.000000000
5.000000000 1.000000000 1.000000000
7.000000000 7.000000000 3.000000000
1.000000000 1.000000000 5.000000000
7.000000000 3.000000000 7.000000000
1.000000000 5.000000000 1.000000000
0.000000000 0.000000000 0.000000000
6.000000000 2.000000000 4.000000000
2.000000000 6.000000000 4.000000000
2.000000000 4.000000000 6.000000000
6.000000000 4.000000000 2.000000000
4.000000000 6.000000000 2.000000000
4.000000000 2.000000000 6.000000000
0.000000000 4.000000000 4.000000000
6.000000000 6.000000000 0.000000000
2.000000000 2.000000000 0.000000000
2.000000000 0.000000000 2.000000000
6.000000000 0.000000000 6.000000000
4.000000000 0.000000000 4.000000000
0.000000000 6.000000000 6.000000000
0.000000000 2.000000000 2.000000000
4.000000000 4.000000000 0.000000000
1.911999944 1.911999944 1.911999944
6.088000296 6.088000296 6.088000296
4.088000296 0.088000056 5.911999704
3.911999944 7.911999704 2.088000056
0.088000056 5.911999704 4.088000296
7.911999704 2.088000056 3.911999944
5.911999704 4.088000296 0.088000056
2.088000056 3.911999944 7.911999704
7.911999704 3.911999944 2.088000056
0.088000056 4.088000296 5.911999704
3.911999944 2.088000056 7.911999704
4.088000296 5.911999704 0.088000056
2.088000056 7.911999704 3.911999944
5.911999704 0.088000056 4.088000296
1.911999944 5.911999704 5.911999704
6.088000296 2.088000056 2.088000056
4.088000296 4.088000296 1.911999944
3.911999944 3.911999944 6.088000296
0.088000056 1.911999944 0.088000056
7.911999704 6.088000296 7.911999704
7.911999704 7.911999704 6.088000296
0.088000056 0.088000056 1.911999944
3.911999944 6.088000296 3.911999944
4.088000296 1.911999944 4.088000296
5.911999704 1.911999944 5.911999704
2.088000056 6.088000296 2.088000056
1.911999944 4.088000296 4.088000296
6.088000296 3.911999944 3.911999944
6.088000296 7.911999704 7.911999704
1.911999944 0.088000056 0.088000056
5.911999704 5.911999704 1.911999944
2.088000056 2.088000056 6.088000296

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