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cas_yeye

银虫 (小有名气)

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在线: 6.6小时
虫号: 23313435
注册: 2020-08-03
性别: GG
专业: 固体与表面物理化学

[求助] vasp sio2体系encut不收敛

vasp计算sio2体系，encut不收敛，已经计算到1600ev了,vasp新手，请问下是我哪里的设置有问题吗？
INCAR
#Global Parameters
SYSTEM = encut_test
ISTART = 0
ICHARG = 2
LREAL = .False.
ENCUT = 1400
PREC = Accurate
LWAVE = .False.
LCHARG= .False.
ADDGRID= .TRUE.
#Electronic Relaxation
ISMEAR = 0
SIGMA = 0.02
NELM = 600
NELMIN = 6
EDIFF = -0.01
GGA = PE
ALGO = Accurate
#SYMPREC= 1E-8
#Ionic Relaxation
IBRION = -1
ISIF = 2
EDIFFG = 1e-5
POTIM = 0.5
NSW = 1
KSPACING = 0.15
NELMDL = -5
KGAMMA = .False.
KPAR = 4
NCORE= 3
PSTRESS= 0.0

POSCAR:cif2pos.py
1.01
   8.49030000    0.00000000    0.00000000
   0.00000000    4.90190000    0.00000000
   0.00000000    0.00000000    5.39880000
  Si  O
  6  12
Direct
   0.76635000    0.76635000    0.33333000
   0.26635000    0.26635000    0.33333000
   0.23365000    0.76635000    0.66667000
   0.73365000    0.26635000    0.66667000
   0.50000000    0.96730000    0.00000000
   0.00000000    0.46730000    0.00000000
   0.92905000    0.65795000    0.21720000
   0.42905000    0.15795000    0.21720000
   0.70650000    0.56460000    0.55053000
   0.20650000    0.06460000    0.55053000
   0.36445000    0.77745000    0.88387000
   0.86445000    0.27745000    0.88387000
   0.07095000    0.65795000    0.78280000
   0.57095000    0.15795000    0.78280000
   0.29350000    0.56460000    0.44947000
   0.79350000    0.06460000    0.44947000
   0.63555000    0.77745000    0.11613000
   0.13555000    0.27745000    0.11613000

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