init

03/INCAR

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

03/KPOINTS

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+Automatic mesh
+0
+Monkhorst-Pack
+2 4 4