36 lines
558 B
Plaintext
36 lines
558 B
Plaintext
SYSTEM = NEB H2 dissociation on Mo2C(100)
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ENCUT = 415
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PREC = Normal
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ISMEAR = 0
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SIGMA = 0.1
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EDIFF = 1E-5
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EDIFFG = -0.05
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NSW = 200
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IBRION = 3 # NEB
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POTIM = 0.05
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IOPT = 1 # Quick-min
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LCLIMB = .TRUE. # Climbing image
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SPRING = -5.0
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IMAGES = 5 # 5 intermediate images
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# Electronic relaxation
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ALGO = Fast
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NELM = 100
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NELMIN = 4
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LREAL = Auto
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# Spin and vdW
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ISPIN = 2
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MAGMOM = 16*0 32*4 8*1 # C:0, Mo:4, H:1
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LUSE_VDW = .TRUE.
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IVDW = 11
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LASPH = .TRUE.
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# Parallelization
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NCORES = 24
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NPAR = 4
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KPAR = 6
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# Output
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LWAVE = .TRUE.
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LCHARG = .TRUE. |