tsuyoshi38
tsuyoshi38
We usually assume that the Fermi energy (used in DOS plot) for gapped states is set as the middle of valence band top and conduction band bottom. But, it is...
It is sometimes useful if we can set the initial velocity of atoms manually to start MD simulations. In principle, we can do it by reading these values from the...
When the code is available to treat the padded Hamiltonian matrix, we should set the good value for block_size_r (and block_size_c). First, 1. Manually Given or Default Setting: - Deafult...
For "Padding of Hamiltonian and overlap matrices", we need to change `readDiagInfo` in `initial_read_module.f90`. Now, I assume this will be done in two steps. 1. Introducing the enlarged size of...
With the version in "develop" branch, we have found that there are errors when 1) the system includes ghost atoms 2) we use multiple processes and 3) some of the...