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baoer3808

银虫 (小有名气)

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[交流] 【求助】关于cpmd分子动力学模拟的问题

做一个LiH晶体的分子动力学模拟，输入卡如下

&CPMD
  MOLECULAR DYNAMICS
  RESTART WAVEFUNCTION COORDINATES LATEST
  RESTART VELOCITIES
  EMASS
  400
  TIMESTEP
15
  NOSE IONS
1500  100
  MAXSTEP
500
&END

&DFT
  FUNCTIONAL BLYP
&END

&SYSTEM
  ANGSTROM
  SYMMETRY
  FCC
  SCALE S=2
  CELL
  8.166 1.0  1.0  0  0  0
  CUTOFF
  60.0
&END

&ATOMS
*Li_MT_BLYP_NLCC.psp
LMAX=P
8
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.25000000 0.25000000 0.00000000
0.75000000 0.25000000 0.00000000
0.25000000 0.00000000 0.25000000
0.75000000 0.00000000 0.25000000
0.00000000 0.25000000 0.25000000
0.50000000 0.25000000 0.25000000
*H_MT_BLYP.psp
LMAX=S
8
0.25000000 0.25000000 0.25000000
0.75000000 0.25000000 0.25000000
0.00000000 0.00000000 0.25000000
0.50000000 0.00000000 0.25000000
0.00000000 0.25000000 0.00000000
0.50000000 0.25000000 0.00000000
0.25000000 0.00000000 0.00000000
0.75000000 0.00000000 0.00000000
&END

&BASIS
  PSEUDO AO 2
  0 1
  PSEUDO AO 1
  0
&END

报错是动力学过程出现 NaN  NaN NaN NaN NaN
请大家指点一下输入卡问题在哪里？谢谢！谢谢！

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