1/3/2023 0 Comments Quantumwise atkpython import![]() ![]() ![]() ![]() The dynamical matrix calculation now employs the acoustic sum rule and symmetries to avoid negative frequencies.Also, there were issues when you manually rotated the cell - even if you chose an "electrode" cell, C was not perpendicular to the AB plane always. The Cleaver was unable to cleave for instance base-centered orthorhombic crystals correctly.In 14.2 the correct symmetry points will be used. In 13.8.1 this is solved by not using symmetries at all - this makes the calculations take a bit longer of course. The wrong set of k-points for hexagonal (and other) lattices were generated by the symmetry recognition routines in ATK in some cases, which could result in incorrect results for the density of states.Serious bugs fixed (which could give incorrect results in calculations!) ![]()
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