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dfy50

新虫 (小有名气)

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虫号: 1095787
注册: 2010-09-11
专业: 金属非晶态、准晶和纳米晶

[求助] 各位大牛们进来帮帮小弟MS 收敛

MS-castep- GeomOpt 设置scf tolerence 2.0e-6，max scf 300  结果如下：
  297  -1.88892255E+004  4.90628494E+000 5.74820448E-006 69574.14  <-- SCF
298  -1.88892256E+004  4.90628472E+000 5.78251894E-006 69713.28  <-- SCF
299  -1.88892257E+004  4.90628502E+000 5.72796669E-006 69852.44  <-- SCF
300  -1.88892259E+004  4.90628116E+000 5.65491769E-006 69990.55  <-- SCF
------------------------------------------------------------------------ <-- SCF
*Warning* max. SCF cycles performed but system has not reached the groundstate.

Current total energy, E    =  -18889.17422662    eV
Current free energy (E-TS)  =  -18889.22587345    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)    =  -18889.20005003    eV

  ****************************************************************************
  Warning: electronic minimisation did not converge when finding ground state.
  ****************************************************************************
  Writing checkpoint file...

Writing model to TiO2_rutile.check
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep

我把max scf 加到500，结果如下：  498  -1.88892400E+004  4.90606496E+000 1.13362865E-006 94744.62  <-- SCF
499  -1.88892401E+004  4.90607876E+000 1.16710501E-006 94862.27  <-- SCF
500  -1.88892401E+004  4.90607767E+000 1.16612280E-006 94979.50  <-- SCF
------------------------------------------------------------------------ <-- SCF
*Warning* max. SCF cycles performed but system has not reached the groundstate.

Current total energy, E    =  -18889.18842739    eV
Current free energy (E-TS)  =  -18889.24008885    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)    =  -18889.21425812    eV

  ****************************************************************************
  Warning: electronic minimisation did not converge when finding ground state.
  ****************************************************************************
  Writing checkpoint file...

Writing model to 500.check
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep

是嘛原因啊，期待高手的解决啊

[ Last edited by dfy50 on 2011-12-8 at 09:12 ]

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