nep框架重构

template/00.md/preheat/run.in

@@ -0,0 +1,10 @@
+potential ./nep89.txt
+velocity 100
+
+ensemble npt_mttk temp 100 400 aniso 0 0
+run 100000
+
+ensemble npt_mttk temp 400 800 aniso 0 0
+dump_thermo 10
+dump_exyz 10000
+run 100000

template/00.md/production/run.in

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+potential ./nep.txt
+velocity 400
+
+ensemble npt_mttk temp 400 800 aniso 0 0
+dump_thermo 10
+dump_exyz 100
+run 500000

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.

template/03.train/nep.in

@@ -0,0 +1,4 @@
+type 4 Li Ge P S
+zbl 2
+cutoff 6 5
+generation 100000