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默默七月

新虫 (小有名气)

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虫号: 1532442
注册: 2011-12-11
专业: 绿色有机化学

[求助] 纳米带做优化出现错误大神看看怎么解决已有4人参与

如题，黑磷在做6x6的纳米带，截取armchair带宽8，INCAR内容如下
SYSTEM=P-8armchair
ENCUT=500
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.05
EDIFFG=-0.01
ISIF=3
NSW=100
IBRION=2
POTIM=0.5
PREC=High

POSCAR found type information on POSCAR  P
POSCAR found :  1 types and    64 ions

-----------------------------------------------------------------------------
|                                                                            |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                            |
|    You have a (more or less) 'large supercell' and for larger cells    |
|    it might be more efficient to use real space projection opertators    |
|    So try LREAL= Auto  in the INCAR file.                            |
|    Mind: At the moment your POTCAR file does not contain real space    |
|    projectors, and has to be modified,  BUT if you                      |
|    want to do an extremely  accurate calculation you might also keep the  |
|    reciprocal projection scheme       (i.e. LREAL=.FALSE.)          |
|                                                                            |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)

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