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lammps/lib/qmmm/example1/qm-pw/water.in
184d5dc0f0e7lammm-master

water.in
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			&CONTROL
			title="QMMM"
			calculation='md',
			restart_mode = 'from_scratch',
			tprnfor=.t.,
			prefix='ms2',
			pseudo_dir='pseudo'
			nstep = 2000,
			tqmmm = .true.
			/

			&SYSTEM
			ibrav = 1,
			celldm(1) = 18.642155649244,
			nat = 3,
			ntyp = 2,
			ecutwfc = 25.0 ,
			ecutrho = 250.0 ,
			/

			&ELECTRONS
			conv_thr = 1.D-8,
			/

			&IONS
			ion_positions = 'default'
			/

			ATOMIC_SPECIES
			O 16.0000 O.pbe-van_bm.UPF
			H 1.0000 H.pbe-van_ak.UPF

			ATOMIC_POSITIONS angstrom
			O 4.890520 4.325756 3.842052
			H 3.893761 4.308535 3.950637
			H 4.946166 4.514250 2.851741

			K_POINTS gamma