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General Questions and Answers / Cannot visualize BlochState for Monolayer MoS2
« on: January 6, 2026, 22:40 »
Hello everyone,
I am interested in taking a look at the in-plane average of the Bloch's eigenfunction for specific (high symmetry) k points in a monolayer MoS2. Nevertheless, even though I included the Analysis tool "BlochState" after the LCAO Calculator, the BlochState objects in the Data view panel of the NanoLab interface would throw the error message "BlochState objects are not supported: SLMoS2_HSE06.hdf5" when double clicking on it. Right click and Open with editor would open the text file with the following content:
CUBE FILE. Bloch state (Bohr**(-3.0/2.0))
OUTER LOOP: X, MIDDLE LOOP: Y, INNER LOOP: Z
0 0.000000e+00 0.000000e+00 0.000000e+00
22 1.359581e-01-2.354864e-01 0.000000e+00
22 1.359581e-01 2.354864e-01 0.000000e+00
138 0.000000e+00 0.000000e+00 2.738734e-01
Export of CUBE files for complex grids is not yet supported.
It seems the BlochState is not properly output and stored. My current version of QATK is T-2022.03. Still, a colleague of mine ran the same calculation and tried to open BlochState on the latest version and failed to the same error. Could you help me solve this? Thanks in advance.
Details about calculation. Single hexagonal primitive unit cell of Monolayer MoS2, with out-of-plane crystal vector of length 20 Angstrom. HSE06 hybrid PBE functional, 9x9 k points for the in-plane sampling of Brillouin zone, and 65 H for the density mesh cutoff. I was particularly interested in the Bloch's eigenfunction at k=G, K, and M, for both Conduction and Valence bands (bands 13 and 12, respectively).
I am interested in taking a look at the in-plane average of the Bloch's eigenfunction for specific (high symmetry) k points in a monolayer MoS2. Nevertheless, even though I included the Analysis tool "BlochState" after the LCAO Calculator, the BlochState objects in the Data view panel of the NanoLab interface would throw the error message "BlochState objects are not supported: SLMoS2_HSE06.hdf5" when double clicking on it. Right click and Open with editor would open the text file with the following content:
CUBE FILE. Bloch state (Bohr**(-3.0/2.0))
OUTER LOOP: X, MIDDLE LOOP: Y, INNER LOOP: Z
0 0.000000e+00 0.000000e+00 0.000000e+00
22 1.359581e-01-2.354864e-01 0.000000e+00
22 1.359581e-01 2.354864e-01 0.000000e+00
138 0.000000e+00 0.000000e+00 2.738734e-01
Export of CUBE files for complex grids is not yet supported.
It seems the BlochState is not properly output and stored. My current version of QATK is T-2022.03. Still, a colleague of mine ran the same calculation and tried to open BlochState on the latest version and failed to the same error. Could you help me solve this? Thanks in advance.
Details about calculation. Single hexagonal primitive unit cell of Monolayer MoS2, with out-of-plane crystal vector of length 20 Angstrom. HSE06 hybrid PBE functional, 9x9 k points for the in-plane sampling of Brillouin zone, and 65 H for the density mesh cutoff. I was particularly interested in the Bloch's eigenfunction at k=G, K, and M, for both Conduction and Valence bands (bands 13 and 12, respectively).