补充了通知模块

This commit is contained in:
2025-12-14 13:59:00 +08:00
parent f95f4011d4
commit b6a1af5264
9 changed files with 242 additions and 104 deletions

View File

@@ -0,0 +1,24 @@
SYSTEM = 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.