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CeO2£¨111£©±íÃæ²ôÔÓÒ»¸öCuÔ­×Ó£¬ËãÁ˽ü4¸öÔÂÁË£¬ÊÔÁ˸÷ÖÖ²ÎÊý£¬×îвÎÊýÈçÏ£¬9²ã£¬ÉÏÃæ3²ã³ÚÔ¥£¬ÏÂÃæ6²ãÊø¸¿£¬GGA-PBE·½·¨£¬¹´Ñ¡spin polarized£¬Ã»¸ÒÑ¡LDA+U£¬Ñ¡ÁËÕâ¸öÌ«Âý£¬intial spinÑ¡ÁË1£¬½Ø¶ÏÄÜ400£¬kµã2*2*1£¬empty bandsÉèÁË30£¬smearingÉèÁË0.2£¬SCF cyclesÉèÖÃÁË2500£¬Õâ¸öÒѾ­¹»´óÁ˰ɣ¬³ö´íµÄÐÅÏ¢ÈÔÊÇ£º
*Warning* max. SCF cycles performed but system has not reached the groundstate.
  
Current total energy, E     =  -24764.91566190     eV
Current free energy (E-TS)  =  -24765.02286920     eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)      =  -24764.96926555     eV

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

Writing analysis data to 111.castep_bin

Writing model to 111.check
Error in geom_get_forces - electronic_minimisation of current_cell failed
Current trace stack:
geom_get_forces
geom_BFGS
geometry_optimise
castep
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 10
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hxwyy2005

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4Â¥: Originally posted by goodllian at 2016-09-29 17:00:47
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tsglss

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6Â¥: Originally posted by hxwyy2005 at 2016-10-08 14:41:05
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