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liang7035

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[交流] 【求助】单个氧原子的能量E出现问题，请高手指教！

要计算单个氧原子的能量E，有高手提出建议：”在你原来的计算条件下，建一个10*10*10Angstrom的盒子，里面放一个原子，计算energy，就出来了“ 我建好晶胞了，计算总是失败,出现的情况如下：

*Warning* max. SCF cycles performed but system has not reached the groundstate.

Current total energy, E    =  -429.2069682116    eV
Current free energy (E-TS)  =  -429.3123849790    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)    =  -429.2596765953    eV

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

Writing model to 3D_Atomistic.check
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
MPI Application rank 1 exited before MPI_Finalize() with status 1
除了是循环次数不够，还有什么原因啊，我设置是1000次，请高手给分析一下

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1楼 2010-12-08 09:46:46

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liang7035

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引用回帖:

Originally posted by fanchen021 at 2010-12-08 10:22:24:
算单原子能量，K点取Gamma点就好了

高手还得问你一下，计算单个氧原子，那么空间群按O1算呗？

*data for ICSD #92775
Coll Code 92775
Rec  Date 2003/04/01
Chem Name Oxygen
Structured  O
Sum       O1
ANX       N
D(calc)    .59
Title    Modulated structure of the pseudohexagonal In Fe1-x-4d Tix+3d O3+x/2
         (x=0.61) composite crystal
Author(s) Michiue, Y.;Onoda, M.;Watanabe, M.;Brown, F.;Kimizuka, N.
Reference Acta Crystallographica B (39,1983-)
         (2001), 57, 458-465
Unit Cell 5.835(3) 2.568(6) 12.082(7) 90 90 90
Vol       181.04
Z          4
Space Group C c m mSG Number 63
Cryst Sys orthorhombic
Pearson    oS4
Wyckoff    c
R Value    .03
Red Cell C  2.568 3.187 12.082 90 89.999 113.754 90.52
Trans Red 0.000 -1.000 0.000 / 0.500 0.500 0.000 / 0.000 0.000 1.000
Comments Modulated structure first part structure: collection no.
         92774
Atom  # OX SITE    x          y          z          SOF    H
O 1  +0 4 c -0.171(2) 0.       0.25          1.       0
*end for ICSD #92775