24小时热门版块排行榜

南方科技大学公共卫生及应急管理学院2025级博士研究生招生报考通知

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

liang7035

金虫 (正式写手)

应助: 0 (幼儿园)
金币: 112.6
帖子: 451
在线: 76.5小时
虫号: 892897

[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

回复此楼

» 抢金币啦！回帖就可以得到:
查看全部散金贴

1楼2010-12-08 09:46:46

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

liang7035

金虫 (正式写手)

应助: 0 (幼儿园)
金币: 112.6
帖子: 451
在线: 76.5小时
虫号: 892897

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