Open gabor1 opened 4 years ago
uploading xyz files with virials with 6 components (in Voigt order) should be accepted, e.g. for the following frame
8 Lattice="3.14792 0.0 0.0 0.187155 8.051925 0.0 -0.191979 -0.000533 4.15305" Properties=species:S:1:pos:R:3:forces:R:3 virial="-0.171304983756 -0.218763721458 -0.197754907846 0.000726099722651 -0.0635300931736 0.0170991010881" energy=-40.95249039 stress="-0.171304983756 0.0170991010881 -0.0635300931736 0.0170991010881 -0.218763721458 0.000726099722651 -0.0635300931736 0.000726099722651 -0.197754907846" free_energy=-40.95722509 pbc="T T T" P 0.08072000 6.93709000 1.74196000 0.82104200 0.24897600 1.50280300 P 1.71974000 6.93726000 0.33457000 -0.79737400 0.24134000 -1.54456800 P 3.15067000 4.91328000 2.41109000 -0.82104200 -0.24897600 -1.50280300 P 1.51166000 4.91310000 3.81848000 0.79737400 -0.24134000 1.54456800 P 2.99204000 0.88714000 3.81848000 0.79737400 -0.24134000 1.54456800 P 1.48314000 0.88732000 2.41109000 -0.82104200 -0.24897600 -1.50280300 P 0.05220000 2.91131000 0.33457000 -0.79737400 0.24134000 -1.54456800 P 1.56111000 2.91112000 1.74196000 0.82104200 0.24897600 1.50280300
This is an ASE reader issue
gabor1
commented
3 years ago gabor1
commented
3 years ago
uploading xyz files with virials with 6 components (in Voigt order) should be accepted, e.g. for the following frame