Open
Description
In addition to the explanation in #1159 (PR was closed as the branch was damaged), the problem in
def _parse_band(self, term):
arr = np.loadtxt(re.findall(term, self.log_main, re.MULTILINE))
shape = (-1, len(self.k_points), arr.shape[-1])
if self.spin_enabled:
shape = (-1, 2, len(self.k_points), shape[-1])
return arr.reshape(shape)
apparently became more severe while doing minimization. This function tried to parse all eigenvalues at the end of each ionic steps (something still not implemented in the vasp parser as far as I know). This then can not be fixed with the fix I introduced in #1159 (arr = np.vstack((arr[::2], arr[1::2]))).
The reason again is that the eigen values in the Sphinx log has the following order:
1. Ionic step = 1
1.1 KPOINTS = 1
1.1.1 SPIN channel = 0
1.1.2 SPIN channel = 1
1.2 KPOINTS = 2
1.2.1 SPIN channel = 0
1.2.2 SPIN channel = 1
1.3 KPOINTS = 3
1.1.1 SPIN channel = 0
1.1.2 SPIN channel = 1
1.4 KPOINTS = 4
1.2.1 SPIN channel = 0
1.2.2 SPIN channel = 1
2. Ionic step = 2
2.1 KPOINTS = 1
2.1 SPIN channel = 0
2.1.2 SPIN channel = 1
2.2 KPOINTS = 2
2.2.1 SPIN channel = 0
2.2.2 SPIN channel = 1
2.3 KPOINTS = 3
2.1.1 SPIN channel = 0
2.1.2 SPIN channel = 1
2.4 KPOINTS = 4
2.2.1 SPIN channel = 0
2.2.2 SPIN channel = 1
with the shape = (n_ionic_steps, n_kpoints, n_spin_channnels, n_bands)
while the parser expects the following order:
1. Ionic step = 1
1.1 SPIN channel = 0
1.1.1 KPOINTS = 1
1.1.2 KPOINTS = 2
1.1.3 KPOINTS = 3
1.1.4 KPOINTS = 4
1.2 SPIN channel = 1
1.2.1 KPOINTS = 1
1.2.2 KPOINTS = 2
1.2.3 KPOINTS = 3
1.2.4 KPOINTS = 4
2. Ionic step = 2
2.1 SPIN channel = 0
2.1.1 KPOINTS = 1
2.1.2 KPOINTS = 2
2.1.3 KPOINTS = 3
2.1.4 KPOINTS = 4
2.2 SPIN channel = 1
2.2.1 KPOINTS = 1
2.2.2 KPOINTS = 2
2.2.3 KPOINTS = 3
2.2.4 KPOINTS = 4
with the shape = (n_ionic_steps, n_spin_channnels, n_kpoints, n_bands)