nep框架重构

template/02.scf/INCAR

@@ -0,0 +1,24 @@
+SYSTEM = LiGePS static SCF
+ISTART = 0
+ICHARG = 2
+ENCUT = 520
+NPAR = 8
+PREC = Normal
+GGA = PE
+EDIFF = 1E-6
+ALGO = Normal
+NELM = 120
+NSW = 0
+IBRION = -1
+ISPIN = 1
+ISMEAR = 0
+SIGMA = 0.05
+LASPH = .TRUE.
+LREAL = .FALSE.
+ADDGRID = .TRUE.
+ISYM = 2
+LCHARG = .FALSE.
+LWAVE = .FALSE.
+
+KSPACING= 0.25
+KGAMMA = .TRUE.