example rom config file for carbyne.

LLNL · May 1, 2024 · bca134a · bca134a
1 parent 760fd5c
commit bca134a
Showing 1 changed file with 34 additions and 0 deletions.
diff --git a/examples/Carbyne/carbyne.rom.cfg b/examples/Carbyne/carbyne.rom.cfg
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+verbosity=2
+xcFunctional=PBE
+FDtype=4th
+[Mesh]
+nx= 96
+ny= 96
+nz= 192
+[Domain]
+ox= -10.
+oy= -10.
+oz= -20.
+lx= 20.
+ly= 20.
+lz= 40.
+[Potentials]
+pseudopotential=pseudo.H_ONCV_PBE_SG15
+pseudopotential=pseudo.C_ONCV_PBE_SG15
+[Run]
+type=QUENCH
+[Quench]
+max_steps=5
+atol=1.e-8
+[Orbitals]
+initial_type=Fourier
+[Restart]
+output_level=4
+input_level=4
+input_filename=snapshot0_000
+
+[ROM.offline]
+restart_filefmt=snapshot0_%03d
+restart_min_idx=0
+restart_max_idx=1
+basis_file=carom