diff --git a/dpgen/generator/lib/pwscf.py b/dpgen/generator/lib/pwscf.py index 8df25698d..94a454698 100644 --- a/dpgen/generator/lib/pwscf.py +++ b/dpgen/generator/lib/pwscf.py @@ -127,11 +127,14 @@ def _make_pwscf_04_kpoints(sys_data, kspacing): kpoints = [(np.ceil(2 * np.pi * np.linalg.norm(ii) / kspacing).astype(int)) for ii in rcell] ret = "" - ret += "K_POINTS { automatic }\n" - for ii in range(3) : - ret += "%d " % kpoints[ii] - for ii in range(3) : - ret += "%d " % _kshift(kpoints[ii]) + if kpoints == [1,1,1]: + ret += "K_POINTS gamma" + else: + ret += "K_POINTS { automatic }\n" + for ii in range(3) : + ret += "%d " % kpoints[ii] + for ii in range(3) : + ret += "%d " % _kshift(kpoints[ii]) ret += "\n" return ret diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index 1c4733037..7ee41b82e 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -389,6 +389,8 @@ def make_train (iter_index, if jinput['model']['descriptor']['type'] == 'hybrid': for desc in jinput['model']['descriptor']['list']: desc['seed'] = random.randrange(sys.maxsize) % (2**32) + elif jinput['model']['descriptor']['type'] == 'loc_frame': + pass else: jinput['model']['descriptor']['seed'] = random.randrange(sys.maxsize) % (2**32) jinput['model']['fitting_net']['seed'] = random.randrange(sys.maxsize) % (2**32)