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Commit c39af793 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
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add several test cases. Examples provided by Andrea Droghetti

parent 0a1cd99c
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parser/parser-siesta/Al_slab/Al.ion 0 → 100644
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parser/parser-siesta/Al_slab/Al.ion.xml 0 → 100644
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parser/parser-siesta/Al_slab/Al.psf 0 → 100644
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parser/parser-siesta/Al_slab/Al.sh 0 → 100644
View file @ c39af793
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --time=30:00
#SBATCH --ntasks=8
#SBATCH -p debug
#SBATCH --output=out.log
#SBATCH --error=err.out.log
#SBATCH --exclusive
#load the environment
ulimit -s unlimited
export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so
export I_MPI_FABRICS=shm:dapl
module load intel/2016a
srun --resv-ports -N 1 -n 8 /home/andrea/siesta-4.0/Obj/siesta < input.fdf > out
\ No newline at end of file
parser/parser-siesta/Al_slab/Al_slab.BONDS 0 → 100644
View file @ c39af793
Neighbors of: 1 Al at: 4.2118 5.9564 0.0000
2 Al 2.7297 Ang. Really at: 0.0000 2.9783 0.0000
2 Al 2.7297 Ang. Really at: 8.4237 2.9783 0.0000
2 Al 2.7297 Ang. Really at: 0.0000 8.9347 0.0000
2 Al 2.7297 Ang. Really at: 8.4237 8.9347 0.0000
4 Al 2.8346 Ang. Really at: 7.0197 5.9564 4.5618
3 Al 2.9771 Ang. Really at: 2.8079 2.9783 4.5618
3 Al 2.9771 Ang. Really at: 2.8079 8.9347 4.5618
1 Al 3.1520 Ang. Really at: 4.2118 11.9128 0.0000
1 Al 3.1520 Ang. Really at: 4.2118 -0.0000 0.0000
Neighbors of: 2 Al at: 8.4237 2.9783 0.0000
1 Al 2.7297 Ang. Really at: 12.6355 5.9564 0.0000
1 Al 2.7297 Ang. Really at: 4.2118 5.9564 0.0000
1 Al 2.7297 Ang. Really at: 12.6355 -0.0000 0.0000
1 Al 2.7297 Ang. Really at: 4.2118 -0.0000 0.0000
3 Al 2.8346 Ang. Really at: 11.2315 2.9783 4.5618
4 Al 2.9771 Ang. Really at: 7.0197 5.9564 4.5618
4 Al 2.9771 Ang. Really at: 7.0197 -0.0000 4.5618
2 Al 3.1520 Ang. Really at: 8.4237 8.9347 0.0000
2 Al 3.1520 Ang. Really at: 8.4237 -2.9782 0.0000
Neighbors of: 3 Al at: 2.8079 2.9783 4.5618
4 Al 2.7297 Ang. Really at: 7.0197 5.9564 4.5618
4 Al 2.7297 Ang. Really at: -1.4039 5.9564 4.5618
4 Al 2.7297 Ang. Really at: 7.0197 -0.0000 4.5618
4 Al 2.7297 Ang. Really at: -1.4039 -0.0000 4.5618
2 Al 2.8346 Ang. Really at: 0.0000 2.9783 -0.0000
5 Al 2.8346 Ang. Really at: 5.6158 2.9783 9.1236
6 Al 2.9771 Ang. Really at: 1.4040 5.9564 9.1236
1 Al 2.9771 Ang. Really at: 4.2118 5.9564 -0.0000
6 Al 2.9771 Ang. Really at: 1.4040 -0.0000 9.1236
1 Al 2.9771 Ang. Really at: 4.2118 -0.0000 -0.0000
3 Al 3.1520 Ang. Really at: 2.8079 8.9347 4.5618
3 Al 3.1520 Ang. Really at: 2.8079 -2.9782 4.5618
Neighbors of: 4 Al at: 7.0197 5.9564 4.5618
3 Al 2.7297 Ang. Really at: 2.8079 2.9783 4.5618
3 Al 2.7297 Ang. Really at: 11.2315 2.9783 4.5618
3 Al 2.7297 Ang. Really at: 2.8079 8.9347 4.5618
3 Al 2.7297 Ang. Really at: 11.2315 8.9347 4.5618
1 Al 2.8346 Ang. Really at: 4.2118 5.9564 -0.0000
6 Al 2.8346 Ang. Really at: 9.8276 5.9564 9.1236
5 Al 2.9771 Ang. Really at: 5.6158 2.9783 9.1236
2 Al 2.9771 Ang. Really at: 8.4237 2.9783 -0.0000
5 Al 2.9771 Ang. Really at: 5.6158 8.9347 9.1236
2 Al 2.9771 Ang. Really at: 8.4237 8.9347 -0.0000
4 Al 3.1520 Ang. Really at: 7.0197 11.9128 4.5618
4 Al 3.1520 Ang. Really at: 7.0197 -0.0000 4.5618
Neighbors of: 5 Al at: 5.6158 2.9783 9.1236
6 Al 2.7297 Ang. Really at: 9.8276 5.9564 9.1236
6 Al 2.7297 Ang. Really at: 1.4040 5.9564 9.1236
6 Al 2.7297 Ang. Really at: 9.8276 -0.0000 9.1236
6 Al 2.7297 Ang. Really at: 1.4040 -0.0000 9.1236
8 Al 2.8346 Ang. Really at: 8.4237 2.9783 13.6854
3 Al 2.8346 Ang. Really at: 2.8079 2.9783 4.5618
4 Al 2.9771 Ang. Really at: 7.0197 5.9564 4.5618
7 Al 2.9771 Ang. Really at: 4.2118 5.9564 13.6854
4 Al 2.9771 Ang. Really at: 7.0197 -0.0000 4.5618
7 Al 2.9771 Ang. Really at: 4.2118 -0.0000 13.6854
5 Al 3.1520 Ang. Really at: 5.6158 8.9347 9.1236
5 Al 3.1520 Ang. Really at: 5.6158 -2.9782 9.1236
Neighbors of: 6 Al at: 9.8276 5.9564 9.1236
5 Al 2.7297 Ang. Really at: 5.6158 2.9783 9.1236
5 Al 2.7297 Ang. Really at: 14.0394 2.9783 9.1236
5 Al 2.7297 Ang. Really at: 5.6158 8.9347 9.1236
5 Al 2.7297 Ang. Really at: 14.0394 8.9347 9.1236
7 Al 2.8346 Ang. Really at: 12.6355 5.9564 13.6854
4 Al 2.8346 Ang. Really at: 7.0197 5.9564 4.5618
3 Al 2.9771 Ang. Really at: 11.2315 2.9783 4.5618
8 Al 2.9771 Ang. Really at: 8.4237 2.9783 13.6854
3 Al 2.9771 Ang. Really at: 11.2315 8.9347 4.5618
8 Al 2.9771 Ang. Really at: 8.4237 8.9347 13.6854
6 Al 3.1520 Ang. Really at: 9.8276 11.9128 9.1236
6 Al 3.1520 Ang. Really at: 9.8276 -0.0000 9.1236
Neighbors of: 7 Al at: 4.2118 5.9564 13.6854
8 Al 2.7297 Ang. Really at: 0.0000 2.9783 13.6854
8 Al 2.7297 Ang. Really at: 8.4237 2.9783 13.6854
8 Al 2.7297 Ang. Really at: 0.0000 8.9347 13.6854
8 Al 2.7297 Ang. Really at: 8.4237 8.9347 13.6854
6 Al 2.8346 Ang. Really at: 1.4040 5.9564 9.1236
10 Al 2.8346 Ang. Really at: 7.0197 5.9564 18.2472
9 Al 2.9771 Ang. Really at: 2.8079 2.9783 18.2472
5 Al 2.9771 Ang. Really at: 5.6158 2.9783 9.1236
9 Al 2.9771 Ang. Really at: 2.8079 8.9347 18.2472
5 Al 2.9771 Ang. Really at: 5.6158 8.9347 9.1236
7 Al 3.1520 Ang. Really at: 4.2118 11.9128 13.6854
7 Al 3.1520 Ang. Really at: 4.2118 -0.0000 13.6854
Neighbors of: 8 Al at: 8.4237 2.9783 13.6854
7 Al 2.7297 Ang. Really at: 12.6355 5.9564 13.6854
7 Al 2.7297 Ang. Really at: 4.2118 5.9564 13.6854
7 Al 2.7297 Ang. Really at: 12.6355 -0.0000 13.6854
7 Al 2.7297 Ang. Really at: 4.2118 -0.0000 13.6854
9 Al 2.8346 Ang. Really at: 11.2315 2.9783 18.2472
5 Al 2.8346 Ang. Really at: 5.6158 2.9783 9.1236
6 Al 2.9771 Ang. Really at: 9.8276 5.9564 9.1236
10 Al 2.9771 Ang. Really at: 7.0197 5.9564 18.2472
6 Al 2.9771 Ang. Really at: 9.8276 -0.0000 9.1236
10 Al 2.9771 Ang. Really at: 7.0197 -0.0000 18.2472
8 Al 3.1520 Ang. Really at: 8.4237 8.9347 13.6854
8 Al 3.1520 Ang. Really at: 8.4237 -2.9782 13.6854
Neighbors of: 9 Al at: 2.8079 2.9783 18.2472
10 Al 2.7297 Ang. Really at: 7.0197 5.9564 18.2472
10 Al 2.7297 Ang. Really at: -1.4039 5.9564 18.2472
10 Al 2.7297 Ang. Really at: 7.0197 -0.0000 18.2472
10 Al 2.7297 Ang. Really at: -1.4039 -0.0000 18.2472
8 Al 2.8346 Ang. Really at: 0.0000 2.9783 13.6854
11 Al 2.8346 Ang. Really at: 5.6158 2.9783 22.8090
12 Al 2.9771 Ang. Really at: 1.4040 5.9564 22.8090
7 Al 2.9771 Ang. Really at: 4.2118 5.9564 13.6854
12 Al 2.9771 Ang. Really at: 1.4040 -0.0000 22.8090
7 Al 2.9771 Ang. Really at: 4.2118 -0.0000 13.6854
9 Al 3.1520 Ang. Really at: 2.8079 8.9347 18.2472
9 Al 3.1520 Ang. Really at: 2.8079 -2.9782 18.2472
Neighbors of: 10 Al at: 7.0197 5.9564 18.2472
9 Al 2.7297 Ang. Really at: 2.8079 2.9783 18.2472
9 Al 2.7297 Ang. Really at: 11.2315 2.9783 18.2472
9 Al 2.7297 Ang. Really at: 2.8079 8.9347 18.2472
9 Al 2.7297 Ang. Really at: 11.2315 8.9347 18.2472
7 Al 2.8346 Ang. Really at: 4.2118 5.9564 13.6854
12 Al 2.8346 Ang. Really at: 9.8276 5.9564 22.8090
11 Al 2.9771 Ang. Really at: 5.6158 2.9783 22.8090
8 Al 2.9771 Ang. Really at: 8.4237 2.9783 13.6854
11 Al 2.9771 Ang. Really at: 5.6158 8.9347 22.8090
8 Al 2.9771 Ang. Really at: 8.4237 8.9347 13.6854
10 Al 3.1520 Ang. Really at: 7.0197 11.9128 18.2472
10 Al 3.1520 Ang. Really at: 7.0197 -0.0000 18.2472
Neighbors of: 11 Al at: 5.6158 2.9783 22.8090
12 Al 2.7297 Ang. Really at: 9.8276 5.9564 22.8090
12 Al 2.7297 Ang. Really at: 1.4040 5.9564 22.8090
12 Al 2.7297 Ang. Really at: 9.8276 -0.0000 22.8090
12 Al 2.7297 Ang. Really at: 1.4040 -0.0000 22.8090
9 Al 2.8346 Ang. Really at: 2.8079 2.9783 18.2472
10 Al 2.9771 Ang. Really at: 7.0197 5.9564 18.2472
10 Al 2.9771 Ang. Really at: 7.0197 -0.0000 18.2472
11 Al 3.1520 Ang. Really at: 5.6158 8.9347 22.8090
11 Al 3.1520 Ang. Really at: 5.6158 -2.9782 22.8090
Neighbors of: 12 Al at: 9.8276 5.9564 22.8090
11 Al 2.7297 Ang. Really at: 5.6158 2.9783 22.8090
11 Al 2.7297 Ang. Really at: 14.0394 2.9783 22.8090
11 Al 2.7297 Ang. Really at: 5.6158 8.9347 22.8090
11 Al 2.7297 Ang. Really at: 14.0394 8.9347 22.8090
10 Al 2.8346 Ang. Really at: 7.0197 5.9564 18.2472
9 Al 2.9771 Ang. Really at: 11.2315 2.9783 18.2472
9 Al 2.9771 Ang. Really at: 11.2315 8.9347 18.2472
12 Al 3.1520 Ang. Really at: 9.8276 11.9128 22.8090
12 Al 3.1520 Ang. Really at: 9.8276 -0.0000 22.8090
parser/parser-siesta/Al_slab/Al_slab.BONDS_FINAL 0 → 100644
View file @ c39af793
Neighbors of: 1 Al at: 4.2118 5.9564 0.0000
2 Al 2.7297 Ang. Really at: 0.0000 2.9783 0.0000
2 Al 2.7297 Ang. Really at: 8.4237 2.9783 0.0000
2 Al 2.7297 Ang. Really at: 0.0000 8.9347 0.0000
2 Al 2.7297 Ang. Really at: 8.4237 8.9347 0.0000
4 Al 2.8346 Ang. Really at: 7.0197 5.9564 4.5618
3 Al 2.9771 Ang. Really at: 2.8079 2.9783 4.5618
3 Al 2.9771 Ang. Really at: 2.8079 8.9347 4.5618
1 Al 3.1520 Ang. Really at: 4.2118 11.9128 0.0000
1 Al 3.1520 Ang. Really at: 4.2118 -0.0000 0.0000
Neighbors of: 2 Al at: 8.4237 2.9783 0.0000
1 Al 2.7297 Ang. Really at: 12.6355 5.9564 0.0000
1 Al 2.7297 Ang. Really at: 4.2118 5.9564 0.0000
1 Al 2.7297 Ang. Really at: 12.6355 -0.0000 0.0000
1 Al 2.7297 Ang. Really at: 4.2118 -0.0000 0.0000
3 Al 2.8346 Ang. Really at: 11.2315 2.9783 4.5618
4 Al 2.9771 Ang. Really at: 7.0197 5.9564 4.5618
4 Al 2.9771 Ang. Really at: 7.0197 -0.0000 4.5618
2 Al 3.1520 Ang. Really at: 8.4237 8.9347 0.0000
2 Al 3.1520 Ang. Really at: 8.4237 -2.9782 0.0000
Neighbors of: 3 Al at: 2.8079 2.9783 4.5618
4 Al 2.7297 Ang. Really at: 7.0197 5.9564 4.5618
4 Al 2.7297 Ang. Really at: -1.4039 5.9564 4.5618
4 Al 2.7297 Ang. Really at: 7.0197 -0.0000 4.5618
4 Al 2.7297 Ang. Really at: -1.4039 -0.0000 4.5618
2 Al 2.8346 Ang. Really at: 0.0000 2.9783 -0.0000
5 Al 2.8346 Ang. Really at: 5.6158 2.9783 9.1236
6 Al 2.9771 Ang. Really at: 1.4040 5.9564 9.1236
1 Al 2.9771 Ang. Really at: 4.2118 5.9564 -0.0000
6 Al 2.9771 Ang. Really at: 1.4040 -0.0000 9.1236
1 Al 2.9771 Ang. Really at: 4.2118 -0.0000 -0.0000
3 Al 3.1520 Ang. Really at: 2.8079 8.9347 4.5618
3 Al 3.1520 Ang. Really at: 2.8079 -2.9782 4.5618
Neighbors of: 4 Al at: 7.0197 5.9564 4.5618
3 Al 2.7297 Ang. Really at: 2.8079 2.9783 4.5618
3 Al 2.7297 Ang. Really at: 11.2315 2.9783 4.5618
3 Al 2.7297 Ang. Really at: 2.8079 8.9347 4.5618
3 Al 2.7297 Ang. Really at: 11.2315 8.9347 4.5618
1 Al 2.8346 Ang. Really at: 4.2118 5.9564 -0.0000
6 Al 2.8346 Ang. Really at: 9.8276 5.9564 9.1236
5 Al 2.9771 Ang. Really at: 5.6158 2.9783 9.1236
2 Al 2.9771 Ang. Really at: 8.4237 2.9783 -0.0000
5 Al 2.9771 Ang. Really at: 5.6158 8.9347 9.1236
2 Al 2.9771 Ang. Really at: 8.4237 8.9347 -0.0000
4 Al 3.1520 Ang. Really at: 7.0197 11.9128 4.5618
4 Al 3.1520 Ang. Really at: 7.0197 -0.0000 4.5618
Neighbors of: 5 Al at: 5.6158 2.9783 9.1236
6 Al 2.7297 Ang. Really at: 9.8276 5.9564 9.1236
6 Al 2.7297 Ang. Really at: 1.4040 5.9564 9.1236
6 Al 2.7297 Ang. Really at: 9.8276 -0.0000 9.1236
6 Al 2.7297 Ang. Really at: 1.4040 -0.0000 9.1236
8 Al 2.8346 Ang. Really at: 8.4237 2.9783 13.6854
3 Al 2.8346 Ang. Really at: 2.8079 2.9783 4.5618
4 Al 2.9771 Ang. Really at: 7.0197 5.9564 4.5618
7 Al 2.9771 Ang. Really at: 4.2118 5.9564 13.6854
4 Al 2.9771 Ang. Really at: 7.0197 -0.0000 4.5618
7 Al 2.9771 Ang. Really at: 4.2118 -0.0000 13.6854
5 Al 3.1520 Ang. Really at: 5.6158 8.9347 9.1236
5 Al 3.1520 Ang. Really at: 5.6158 -2.9782 9.1236
Neighbors of: 6 Al at: 9.8276 5.9564 9.1236
5 Al 2.7297 Ang. Really at: 5.6158 2.9783 9.1236
5 Al 2.7297 Ang. Really at: 14.0394 2.9783 9.1236
5 Al 2.7297 Ang. Really at: 5.6158 8.9347 9.1236
5 Al 2.7297 Ang. Really at: 14.0394 8.9347 9.1236
7 Al 2.8346 Ang. Really at: 12.6355 5.9564 13.6854
4 Al 2.8346 Ang. Really at: 7.0197 5.9564 4.5618
3 Al 2.9771 Ang. Really at: 11.2315 2.9783 4.5618
8 Al 2.9771 Ang. Really at: 8.4237 2.9783 13.6854
3 Al 2.9771 Ang. Really at: 11.2315 8.9347 4.5618
8 Al 2.9771 Ang. Really at: 8.4237 8.9347 13.6854
6 Al 3.1520 Ang. Really at: 9.8276 11.9128 9.1236
6 Al 3.1520 Ang. Really at: 9.8276 -0.0000 9.1236
Neighbors of: 7 Al at: 4.2118 5.9564 13.6854
8 Al 2.7297 Ang. Really at: 0.0000 2.9783 13.6854
8 Al 2.7297 Ang. Really at: 8.4237 2.9783 13.6854
8 Al 2.7297 Ang. Really at: 0.0000 8.9347 13.6854
8 Al 2.7297 Ang. Really at: 8.4237 8.9347 13.6854
6 Al 2.8346 Ang. Really at: 1.4040 5.9564 9.1236
10 Al 2.8346 Ang. Really at: 7.0197 5.9564 18.2472
9 Al 2.9771 Ang. Really at: 2.8079 2.9783 18.2472
5 Al 2.9771 Ang. Really at: 5.6158 2.9783 9.1236
9 Al 2.9771 Ang. Really at: 2.8079 8.9347 18.2472
5 Al 2.9771 Ang. Really at: 5.6158 8.9347 9.1236
7 Al 3.1520 Ang. Really at: 4.2118 11.9128 13.6854
7 Al 3.1520 Ang. Really at: 4.2118 -0.0000 13.6854
Neighbors of: 8 Al at: 8.4237 2.9783 13.6854
7 Al 2.7297 Ang. Really at: 12.6355 5.9564 13.6854
7 Al 2.7297 Ang. Really at: 4.2118 5.9564 13.6854
7 Al 2.7297 Ang. Really at: 12.6355 -0.0000 13.6854
7 Al 2.7297 Ang. Really at: 4.2118 -0.0000 13.6854
9 Al 2.8346 Ang. Really at: 11.2315 2.9783 18.2472
5 Al 2.8346 Ang. Really at: 5.6158 2.9783 9.1236
6 Al 2.9771 Ang. Really at: 9.8276 5.9564 9.1236
10 Al 2.9771 Ang. Really at: 7.0197 5.9564 18.2472
6 Al 2.9771 Ang. Really at: 9.8276 -0.0000 9.1236
10 Al 2.9771 Ang. Really at: 7.0197 -0.0000 18.2472
8 Al 3.1520 Ang. Really at: 8.4237 8.9347 13.6854
8 Al 3.1520 Ang. Really at: 8.4237 -2.9782 13.6854
Neighbors of: 9 Al at: 2.8079 2.9783 18.2472
10 Al 2.7297 Ang. Really at: 7.0197 5.9564 18.2472
10 Al 2.7297 Ang. Really at: -1.4039 5.9564 18.2472
10 Al 2.7297 Ang. Really at: 7.0197 -0.0000 18.2472
10 Al 2.7297 Ang. Really at: -1.4039 -0.0000 18.2472
8 Al 2.8346 Ang. Really at: 0.0000 2.9783 13.6854
11 Al 2.8346 Ang. Really at: 5.6158 2.9783 22.8090
12 Al 2.9771 Ang. Really at: 1.4040 5.9564 22.8090
7 Al 2.9771 Ang. Really at: 4.2118 5.9564 13.6854
12 Al 2.9771 Ang. Really at: 1.4040 -0.0000 22.8090
7 Al 2.9771 Ang. Really at: 4.2118 -0.0000 13.6854
9 Al 3.1520 Ang. Really at: 2.8079 8.9347 18.2472
9 Al 3.1520 Ang. Really at: 2.8079 -2.9782 18.2472
Neighbors of: 10 Al at: 7.0197 5.9564 18.2472
9 Al 2.7297 Ang. Really at: 2.8079 2.9783 18.2472
9 Al 2.7297 Ang. Really at: 11.2315 2.9783 18.2472
9 Al 2.7297 Ang. Really at: 2.8079 8.9347 18.2472
9 Al 2.7297 Ang. Really at: 11.2315 8.9347 18.2472
7 Al 2.8346 Ang. Really at: 4.2118 5.9564 13.6854
12 Al 2.8346 Ang. Really at: 9.8276 5.9564 22.8090
11 Al 2.9771 Ang. Really at: 5.6158 2.9783 22.8090
8 Al 2.9771 Ang. Really at: 8.4237 2.9783 13.6854
11 Al 2.9771 Ang. Really at: 5.6158 8.9347 22.8090
8 Al 2.9771 Ang. Really at: 8.4237 8.9347 13.6854
10 Al 3.1520 Ang. Really at: 7.0197 11.9128 18.2472
10 Al 3.1520 Ang. Really at: 7.0197 -0.0000 18.2472
Neighbors of: 11 Al at: 5.6158 2.9783 22.8090
12 Al 2.7297 Ang. Really at: 9.8276 5.9564 22.8090
12 Al 2.7297 Ang. Really at: 1.4040 5.9564 22.8090
12 Al 2.7297 Ang. Really at: 9.8276 -0.0000 22.8090
12 Al 2.7297 Ang. Really at: 1.4040 -0.0000 22.8090
9 Al 2.8346 Ang. Really at: 2.8079 2.9783 18.2472
10 Al 2.9771 Ang. Really at: 7.0197 5.9564 18.2472
10 Al 2.9771 Ang. Really at: 7.0197 -0.0000 18.2472
11 Al 3.1520 Ang. Really at: 5.6158 8.9347 22.8090
11 Al 3.1520 Ang. Really at: 5.6158 -2.9782 22.8090
Neighbors of: 12 Al at: 9.8276 5.9564 22.8090
11 Al 2.7297 Ang. Really at: 5.6158 2.9783 22.8090
11 Al 2.7297 Ang. Really at: 14.0394 2.9783 22.8090
11 Al 2.7297 Ang. Really at: 5.6158 8.9347 22.8090
11 Al 2.7297 Ang. Really at: 14.0394 8.9347 22.8090
10 Al 2.8346 Ang. Really at: 7.0197 5.9564 18.2472
9 Al 2.9771 Ang. Really at: 11.2315 2.9783 18.2472
9 Al 2.9771 Ang. Really at: 11.2315 8.9347 18.2472
12 Al 3.1520 Ang. Really at: 9.8276 11.9128 22.8090
12 Al 3.1520 Ang. Really at: 9.8276 -0.0000 22.8090
parser/parser-siesta/Al_slab/Al_slab.EIG 0 → 100644
View file @ c39af793
-3.9237
156 1 37
1 -13.77394 -13.30292 -12.55176 -11.94188 -11.51729 -11.47851 -10.73677 -10.23065 -9.71238 -8.69544
-8.43751 -6.93419 -6.85369 -5.09085 -4.91527 -3.26059 -2.81182 -1.62644 -0.79812 -0.63814
-0.38301 -0.36456 0.05321 0.12712 0.72458 0.97156 1.14750 1.25609 1.53036 1.65057
1.69555 1.96231 2.05985 2.37737 2.40533 2.76976 2.96170 3.12383 3.29135 3.50005
3.65954 3.92366 3.99453 4.08454 4.23441 4.33382 4.37285 4.52239 4.93515 5.19336
5.22501 5.45151 5.55406 5.94487 6.04826 6.48527 6.74135 6.78595 7.27043 7.36796
7.69911 7.73732 8.46350 8.48825 8.52071 8.54291 8.89352 9.19396 9.62555 10.22906
10.37462 10.61640 10.75870 10.98573 11.07492 11.42611 11.88337 11.90760 12.15847 12.45575
12.49261 12.60520 12.86518 13.09649 13.49552 13.74710 13.75605 14.46400 14.70446 14.77225
14.96674 15.17733 15.37345 15.98322 16.02497 16.75844 17.05834 17.06608 17.42402 17.43969
17.58301 17.80031 18.36770 18.43882 19.01731 19.14463 19.73715 20.05904 20.89469 20.97319
21.00743 21.66946 26.34764 27.96677 30.99423 31.20049 31.64395 31.67639 36.38187 36.52208
36.93876 37.72256 37.74135 38.53725 39.29639 41.22519 42.41726 45.81834 47.49846 48.60691
49.03762 51.21887 51.68255 53.04336 56.35308 56.86417 57.26912 59.58445 60.29420 61.19352
63.11045 63.72039 64.76242 68.67018 71.78707 75.72907 78.53078 79.05801 92.76028 99.78570
102.54101 106.28313 114.11090 121.30793 128.85390 148.12960
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3.51324 3.83953 4.41508 4.50940 4.89362 5.31745 5.35860 5.46829 5.47308 5.60056
6.05842 6.18942 6.47201 6.49395 6.59204 7.13158 7.28076 7.53952 7.77113 7.91316
8.04000 8.14922 8.70788 8.94108 9.00902 9.22462 9.37141 9.96869 9.97169 10.04545
10.14277 10.30146 10.49246 11.01157 11.01587 11.05422 11.28903 11.35008 11.61034 11.69828
12.23764 12.48742 12.75696 12.81961 12.94019 13.45012 13.71855 13.84512 14.06523 14.55937
14.79902 15.37785 15.58720 15.66975 15.73549 16.03180 16.84450 17.68470 17.95369 18.17668
18.78685 19.04075 20.24502 20.63613 20.65086 20.93365 21.53659 22.08358 22.49870 23.18569
23.78149 24.54724 25.12848 25.34560 26.19917 26.73893 27.57311 29.94210 31.18481 32.67627
33.02323 33.95871 36.91310 38.79491 39.68030 41.48801 46.47302 47.06811 47.84734 49.22535
49.95343 50.69270 54.27987 54.56680 56.34880 56.92458 57.46780 60.16741 60.57102 61.97145
63.85994 66.32039 66.39081 67.19450 68.21755 73.47287 74.70759 75.38890 76.63890 82.98439
89.97275 96.09988 97.01758 102.79022 115.41299 130.70026
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4.17229 4.34606 4.55717 4.84924 5.31976 5.59295 5.72536 5.86390 5.96141 6.37499
6.54285 6.70175 6.76598 7.06040 7.28152 7.38104 7.51714 7.58736 7.82953 7.83531
8.12966 8.36429 8.66453 9.03871 9.16885 9.54150 9.70681 9.74309 10.12322 10.13117
10.21706 10.48854 10.77921 11.01126 11.11514 11.51461 11.60987 11.66055 11.94786 12.12685
12.14723 12.30134 12.65901 12.97638 13.18026 13.33897 14.07848 14.56366 14.64380 14.64395
14.97685 14.98263 15.27523 15.50460 15.80968 16.50586 16.70003 17.52671 17.56046 18.53988
18.63629 19.66812 19.93605 20.01584 20.15672 22.39229 22.82580 23.57925 24.61491 25.02792
25.89913 26.51700 26.92082 27.47509 28.54850 28.73208 29.62296 30.00748 30.34696 30.68674
31.29063 31.41119 32.19149 37.50979 40.35899 40.43034 45.40023 45.64039 47.86674 48.74389
51.26908 52.04760 52.67407 55.63344 55.93229 55.95808 58.14768 58.49914 59.66249 61.59923
61.70987 62.91767 63.06157 64.15359 65.45713 67.02537 67.81985 69.65537 69.76157 71.51584
74.60227 76.11574 84.43908 86.78797 89.87836 105.63758
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4.50110 5.26674 5.27804 5.39050 5.59956 5.65242 5.75639 5.79214 5.80152 6.01597
6.32124 6.41996 6.99668 7.47935 7.51560 7.55491 7.58703 7.69730 7.96970 7.97765
8.28417 8.30292 8.56174 8.63142 9.03377 9.33243 9.35660 9.59445 9.62746 9.92569
10.14257 10.20989 10.64890 11.16242 11.42503 11.50433 12.00773 12.03458 12.08407 12.28168
12.67151 13.11062 13.30169 13.42659 13.51168 14.13934 14.16810 14.19831 14.28822 14.55704
14.55986 14.85283 15.19316 16.26417 16.32484 17.34828 17.44980 17.46007 17.78720 18.18828
18.49496 18.72996 19.95889 20.52718 20.56540 21.60833 23.01646 23.09500 24.09336 25.42589
25.94902 28.61326 29.48672 29.94003 30.17384 30.30906 30.55077 31.03090 31.77083 31.82371
32.45788 32.90740 34.11425 38.08846 39.40151 40.78859 43.31136 44.40519 47.13040 47.85701
51.20916 51.46631 51.60217 53.05701 55.13625 55.98198 56.16297 57.22162 57.94206 58.48993
59.30248 60.28923 61.16906 62.08993 62.33111 62.69848 63.59807 63.67156 63.91470 63.97749
65.11222 69.78370 74.80079 80.87544 84.48308 90.73132
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3.38601 3.38601 3.47085 3.47086 3.76235 3.76235 4.25132 4.25132 4.59197 4.59198
4.80539 4.80539 5.15400 5.15401 6.23512 6.23512 6.67082 6.67082 7.42657 7.42658
7.52837 7.52838 8.26669 8.26669 8.52819 8.52820 9.24684 9.24685 9.55414 9.55414
9.95992 9.95993 10.87569 10.87570 11.37703 11.37704 11.42331 11.42332 12.81034 12.81034
13.72975 13.72976 13.92934 13.92935 14.01914 14.01915 14.47161 14.47163 14.80867 14.80867
15.18440 15.18442 15.94105 15.94105 16.14477 16.14479 16.80303 16.80304 16.86365 16.86366
17.36787 17.36789 17.81054 17.81055 18.15419 18.15421 18.38059 18.38059 19.11386 19.11386
20.76142 20.76143 30.79710 30.79713 31.88325 31.88331 34.02863 34.02866 35.26932 35.26937
37.61490 37.61495 42.10356 42.10360 42.11527 42.11530 42.35140 42.35142 46.22815 46.22817
49.27383 49.27384 54.08956 54.08957 55.28620 55.28628 55.95986 55.95989 58.39461 58.39463
63.94474 63.94476 70.68856 70.68862 77.19614 77.19617 79.01336 79.01340 94.03564 94.03567
101.51270 101.51279 121.10021 121.10044 136.57796 136.57801
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6.07281 6.22701 6.42523 6.70278 6.71437 6.85884 6.90822 7.34996 7.37112 7.53201
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17.99978 18.17772 18.91096 19.11448 19.74325 19.75985 20.43427 20.45183 21.06881 21.90987
22.65988 22.87544 25.04370 25.59047 27.92520 29.10421 31.81091 32.43411 33.65463 34.53787
34.81111 35.48554 37.75710 38.13221 39.66830 41.66418 41.87612 42.69217 43.13574 45.97754
46.80889 49.16274 51.12004 51.79200 53.31058 53.37664 55.20580 57.06622 58.57926 60.03507
60.20428 61.27852 63.56301 65.08302 65.27894 68.21943 68.83922 71.70276 74.92330 79.96865
84.02879 86.38904 95.41925 105.39592 107.30765 111.54976
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3.90526 4.08332 4.53227 4.63044 4.99920 5.35517 5.67813 5.94050 6.09795 6.37613
6.39264 6.75990 6.82911 6.95830 7.17410 7.48663 7.72185 7.76050 7.98714 8.15601
8.17174 8.51325 8.52269 8.68555 8.89535 9.10176 9.24225 9.46357 9.58556 9.71876
9.73464 10.03234 10.36484 10.58429 10.58535 10.80009 11.28106 11.78866 11.99416 12.13813
12.15910 12.51629 13.20842 13.29748 13.41791 13.54532 14.18714 14.20779 14.95419 15.19998
15.51562 15.90313 15.94061 16.17531 16.33810 16.47571 16.90121 17.02363 17.52190 18.22375
18.48334 18.83182 19.20049 19.43294 20.29145 20.93497 21.33421 21.96561 23.04109 23.40718
23.69275 24.40877 25.23837 25.70943 26.39302 26.73539 27.13061 28.01820 29.72535 31.58049
32.43855 35.70309 37.56636 38.38153 40.77030 40.81099 41.82412 43.57485 45.14210 46.80126
49.04723 49.11214 50.40627 50.61493 52.96626 53.82393 57.21257 57.69691 59.18906 60.00222
60.62141 61.71691 63.15284 63.32259 67.08150 67.24299 71.92537 74.34473 76.00340 78.07475
80.85851 81.52487 85.85901 94.12191 103.21584 104.92770
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3.67570 3.99253 4.47586 4.72801 4.89795 5.05316 5.13749 5.26706 5.75823 5.76316
5.98610 6.24724 6.67180 6.89800 7.02170 7.24631 7.86609 7.99357 8.08029 8.42991
8.47753 8.56994 8.99149 9.09083 9.41979 9.47087 9.66541 9.91973 10.27518 10.28286
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15.05402 15.27839 15.69057 16.14982 16.18564 16.52420 16.80834 17.42568 17.67821 17.76724
18.95467 19.38342 20.43601 20.65732 20.83480 21.65843 22.07275 23.21918 23.26615 23.87596
24.63910 25.74270 26.59011 26.71226 26.79238 27.33847 27.87800 28.67575 28.90620 29.26378
31.30458 31.46468 34.07185 38.12565 38.21222 42.64927 44.66451 46.49465 48.45072 49.58668
50.96478 51.53085 52.19034 52.29522 52.91690 55.02086 55.44272 56.66421 57.81287 59.11217
59.97257 61.07139 61.66965 63.22613 65.78955 67.19328 68.48482 71.51842 72.92742 74.35437
76.46018 77.05409 78.12719 82.14975 93.94631 94.67643
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3.84279 3.91363 4.09654 4.39335 4.56083 4.75537 4.85975 5.24651 5.29724 5.70828
5.76936 6.29446 6.50876 6.58476 6.85323 7.02424 7.68425 7.80910 7.81342 7.88016
8.31741 8.51951 9.35153 10.08203 10.13061 10.18178 10.21916 10.36277 10.37264 10.62673
10.64876 10.84776 11.47853 11.52526 11.80396 11.85241 11.85610 12.05981 12.67950 12.80758
12.98721 13.36147 13.48418 13.57285 13.61072 14.23397 14.32180 14.37721 14.52998 14.69440
14.73342 14.99347 15.34226 15.70479 16.23472 16.73112 17.16368 17.31195 18.29304 18.35706
19.02485 19.48829 19.92769 21.43218 21.97234 21.97585 22.09258 22.62613 23.73897 23.93228
24.74773 25.30735 26.46160 27.56492 28.37464 28.99888 29.05140 29.66923 29.96476 30.19037
30.44481 30.95837 32.88250 36.82535 38.71761 42.86120 43.86896 44.16652 49.19459 50.89114
52.51905 53.44326 53.56044 53.96752 55.18288 57.22283 57.82118 58.23130 58.24274 58.50976
58.80655 60.47827 61.78942 62.42666 63.18173 63.69103 64.10788 65.93768 67.42303 69.65370
73.01397 75.25044 75.76887 79.21738 83.62018 86.66958
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3.67570 3.99253 4.47586 4.72801 4.89795 5.05316 5.13749 5.26706 5.75823 5.76316
5.98610 6.24724 6.67180 6.89800 7.02170 7.24631 7.86609 7.99357 8.08029 8.42991
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15.05402 15.27839 15.69057 16.14982 16.18564 16.52420 16.80834 17.42568 17.67821 17.76724
18.95467 19.38342 20.43601 20.65732 20.83480 21.65843 22.07275 23.21918 23.26615 23.87596
24.63910 25.74270 26.59011 26.71226 26.79238 27.33847 27.87800 28.67575 28.90620 29.26378
31.30458 31.46468 34.07185 38.12565 38.21222 42.64927 44.66451 46.49465 48.45072 49.58668
50.96478 51.53085 52.19034 52.29522 52.91690 55.02086 55.44272 56.66421 57.81287 59.11217
59.97257 61.07139 61.66965 63.22613 65.78955 67.19328 68.48482 71.51842 72.92742 74.35437
76.46018 77.05409 78.12719 82.14975 93.94630 94.67643
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3.90526 4.08332 4.53227 4.63044 4.99920 5.35517 5.67813 5.94050 6.09795 6.37613
6.39264 6.75990 6.82911 6.95830 7.17410 7.48663 7.72185 7.76050 7.98714 8.15601
8.17174 8.51325 8.52269 8.68555 8.89535 9.10176 9.24225 9.46357 9.58556 9.71876
9.73464 10.03234 10.36484 10.58429 10.58535 10.80009 11.28106 11.78866 11.99416 12.13813
12.15910 12.51629 13.20842 13.29748 13.41791 13.54532 14.18714 14.20779 14.95419 15.19998
15.51562 15.90313 15.94061 16.17531 16.33810 16.47571 16.90121 17.02363 17.52190 18.22375
18.48334 18.83182 19.20049 19.43294 20.29145 20.93497 21.33421 21.96561 23.04109 23.40718
23.69275 24.40877 25.23837 25.70943 26.39302 26.73539 27.13061 28.01820 29.72535 31.58049
32.43855 35.70309 37.56636 38.38153 40.77030 40.81099 41.82412 43.57485 45.14210 46.80126
49.04723 49.11214 50.40627 50.61493 52.96626 53.82393 57.21257 57.69691 59.18906 60.00222
60.62141 61.71691 63.15284 63.32259 67.08150 67.24299 71.92537 74.34473 76.00340 78.07475
80.85851 81.52488 85.85901 94.12191 103.21584 104.92770
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4.12784 4.31002 4.40078 4.62734 4.76241 5.07413 5.35370 5.42989 5.89535 5.91405
6.07281 6.22701 6.42523 6.70278 6.71437 6.85884 6.90822 7.34996 7.37112 7.53201
8.13182 8.18344 8.28248 8.71665 8.81489 9.01960 9.11991 9.28491 9.67091 9.76155
10.04232 10.26403 10.31264 10.86323 10.88567 11.06723 11.18470 11.27729 11.67636 11.75512
12.25000 12.85862 12.98155 13.25830 13.56006 13.64472 13.77327 14.47301 14.59354 14.95215
15.15566 15.24449 15.49270 15.83838 16.27736 16.31250 16.60609 16.71767 17.07351 17.54381
17.99978 18.17772 18.91096 19.11448 19.74325 19.75985 20.43427 20.45183 21.06881 21.90987
22.65988 22.87544 25.04370 25.59047 27.92520 29.10421 31.81091 32.43411 33.65463 34.53787
34.81111 35.48554 37.75710 38.13221 39.66830 41.66418 41.87612 42.69217 43.13574 45.97754
46.80889 49.16274 51.12004 51.79200 53.31058 53.37664 55.20580 57.06622 58.57926 60.03507
60.20428 61.27852 63.56301 65.08302 65.27894 68.21943 68.83922 71.70276 74.92330 79.96865
84.02879 86.38904 95.41925 105.39592 107.30765 111.54976
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