Commit 52eef6b1 authored by Rolf Würdemann's avatar Rolf Würdemann

DOC: better script for uo states in exx

parent 5b035f41
......@@ -20,15 +20,14 @@ calc_parms = [
'energy': 0.005,
'bands': 'occupied',
'eigenstates': 1e-4,
'density': 1e-3},
'mixer': MixerDif(0.1, 3, 100)}]
'density': 1e-3}}]
def calc_me(atoms, nbands):
"""Do the calculation."""
molecule_name = atoms.get_chemical_formula()
atoms.set_initial_magnetic_moments([-1.0, 1.0])
fname = '.'.join([molecule_name, 'PBE0', 'singlet'])
fname = '.'.join([molecule_name, 'PBE-SIN'])
calc = GPAW(h=0.25,
xc='PBE',
eigensolver=CG(niter=5),
......@@ -55,7 +54,7 @@ def calc_me(atoms, nbands):
except KohnShamConvergenceError:
break
if calc.scf.converged:
calc.write(fname + '.gpw')
calc.write(fname + '.gpw', mode='all')
loa = Cluster(molecule('NaCl'))
......
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