diff --git a/template/00.md/preheat/run.in b/template/00.md/preheat/run.in index e69de29..a34a24b 100644 --- a/template/00.md/preheat/run.in +++ b/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 diff --git a/template/00.md/production/run.in b/template/00.md/production/run.in index e69de29..ead2fd4 100644 --- a/template/00.md/production/run.in +++ b/template/00.md/production/run.in @@ -0,0 +1,7 @@ +potential ./nep.txt +velocity 400 + +ensemble npt_mttk temp 400 800 aniso 0 0 +dump_thermo 10 +dump_exyz 100 +run 500000 diff --git a/template/02.scf/INCAR b/template/02.scf/INCAR index e69de29..500ea1d 100644 --- a/template/02.scf/INCAR +++ b/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. diff --git a/template/02.scf/KPOINTS b/template/02.scf/KPOINTS deleted file mode 100644 index e69de29..0000000 diff --git a/template/03.train/nep.in b/template/03.train/nep.in index e69de29..2aa3aee 100644 --- a/template/03.train/nep.in +++ b/template/03.train/nep.in @@ -0,0 +1,4 @@ +type 4 Li Ge P S +zbl 2 +cutoff 6 5 +generation 100000