From 90e3d95b1698f3a3e90583a6cc1618451d70d46b Mon Sep 17 00:00:00 2001
From: koko <1429659362@qq.com>
Date: Tue, 9 Dec 2025 09:20:37 +0800
Subject: [PATCH] =?UTF-8?q?nep=E6=A1=86=E6=9E=B6=E9=87=8D=E6=9E=84?=
MIME-Version: 1.0
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---
 template/00.md/preheat/run.in    | 10 ++++++++++
 template/00.md/production/run.in |  7 +++++++
 template/02.scf/INCAR            | 24 ++++++++++++++++++++++++
 template/02.scf/KPOINTS          |  0
 template/03.train/nep.in         |  4 ++++
 5 files changed, 45 insertions(+)
 delete mode 100644 template/02.scf/KPOINTS

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