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54 0.0300000000000000 0.0000000000000000 0.0000000000000000 -8.1264440023 -0.0149841628 0.0149841508 @@ -7367,7 +7367,7 @@ -0.2723076943 -0.0412376878 0.0412234778 -0.0328279543 0.0147581012 -0.0299466332 -0.2510579173 -0.0490270848 -0.0741699382 -# File: 111 +# File: 111 # 1 0.0300000000000000 0.0000000000000000 0.0000000000000000 # 54 -0.0300000000000000 -0.0000000000000000 -0.0000000000000000 -8.1050681430 0.0148946130 -0.0148986270 diff --git a/example/Si-wien2k/README.md b/example/Si-wien2k/README.md index e58c871d..7e3e11a5 100644 --- a/example/Si-wien2k/README.md +++ b/example/Si-wien2k/README.md @@ -1,5 +1,5 @@ -This is the example of silicon calculation. The Wien2k calculation was made to -obtain forces with 2x2x2 k-point mesh for the supercell, PBE, and the lattice +This is the example of silicon calculation. The Wien2k calculation was made to +obtain forces with 2x2x2 k-point mesh for the supercell, PBE, and the lattice parameters in Si.struct. `phono3py_disp.yaml` is generated by @@ -29,4 +29,4 @@ is properly installed, the following command should work. ``` % phono3py --cf3 supercell_out/Si.structS-{00001..00111}/Si.structS-{00001..00111}.scf -``` +``` diff --git a/example/Si-wien2k/Si.struct b/example/Si-wien2k/Si.struct index 3357f000..89c5ff4b 100644 --- a/example/Si-wien2k/Si.struct +++ b/example/Si-wien2k/Si.struct @@ -1,6 +1,6 @@ -Si -P LATTICE,NONEQUIV.ATOMS: 8 -MODE OF CALC=RELA unit=ang +Si +P LATTICE,NONEQUIV.ATOMS: 8 +MODE OF CALC=RELA unit=ang 10.329744 10.329744 10.329744 90.000000 90.000000 90.000000 ATOM -1: X=0.87500000 Y=0.87500000 Z=0.87500000 MULT= 1 ISPLIT= 8 diff --git a/example/Si-wien2k/phono3py_disp.yaml b/example/Si-wien2k/phono3py_disp.yaml index e7bf4d4f..ffcf2e06 100644 --- a/example/Si-wien2k/phono3py_disp.yaml +++ b/example/Si-wien2k/phono3py_disp.yaml @@ -584,4 +584,4 @@ displacement_pairs: displacement_pair_info: number_of_singles: 1 - number_of_pairs: 110 \ No newline at end of file + number_of_pairs: 110 diff --git a/phono3py/cui/create_supercells.py b/phono3py/cui/create_supercells.py index 0da6fe7d..bb0b03b8 100644 --- a/phono3py/cui/create_supercells.py +++ b/phono3py/cui/create_supercells.py @@ -118,7 +118,7 @@ def create_phono3py_supercells( ) additional_info["supercell_matrix"] = phono3py.supercell_matrix - + write_supercells_with_displacements( interface_mode, phono3py.supercell,