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vasp优化结构力难以收敛怎么办?

作者 从心而觅
来源: 小木虫 350 7 举报帖子
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体系说明:有机半导体吸附锂
优化步骤:先初步优化IBRION = 2,EDIFFG = -0.1,POTIM=0.5,初步优化后再高精度优化IBRION = 1,EDIFFG = -0.02,POTIM=0.2,但是力的收敛达不到标准,只能到0.03,求解决办法,谢谢!
附高精度优化的INCAR:
   ISTART = 0           
   ICHARG = 2        
   EDIFF  =1E-5         
   ALGO = Fast         
   PREC = Accurate      
   ENCUT = 500         
   LWAVE = .FALSE.   
   LCHARG = .FALSE.
   GGA=PE
   IVDW=11
   ISPIN=2

   NSW  = 300           
   IBRION = 1         
   ISIF = 3            
   EDIFFG = -0.02      
   POTIM = 0.2        

   ISMEAR = 0        
   SIGMA = 0.2 返回小木虫查看更多

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  • hs0218

    PBEsol对某些元素确实有难收敛的问题,可以先用PBE 优化然后用其结构去做PBEsol,如果你一定要用PBEsol的话

  • 从心而觅

    引用回帖:
    2楼: Originally posted by hs0218 at 2017-11-23 15:11:30
    PBEsol对某些元素确实有难收敛的问题,可以先用PBE 优化然后用其结构去做PBEsol,如果你一定要用PBEsol的话

    GGA=PE用的就是PBE哦
    6.40 GGA-tag
    GGA = 91 — PE — RP — PS — AM
    Default – , XC type is chosen according to POTCAR
    This tag was added to perform GGA calculation with pseudopotentials generated with conventional LDA reference configurations. The tag is named GGA. Possible options are
    with the following meaning:
    91 Perdew -Wang 91
    PE Perdew-Burke-Ernzerhof
    RP revised Perdew-Burke-Ernzerhof
    AM AM05 (Ref. [49, 50], VASP tests see Ref. [51])
    PS Perdew-Burke-Ernzerhof revised for solids (PBEsol, see Ref. [52])
    The tags AM (AM05) and PS (PBEsol) are only supported by VASP.5.X. The AM05 functional and the PBEsol functional
    are constructed using different principles, but both aim at a decent description of yellium surface energies. In practice, they
    yield quite similar results for most materials. Both are available for spin polarized calculations

  • 从心而觅

    引用回帖:
    3楼: Originally posted by pcczhouwei at 2017-11-23 15:40:49
    http://blog.sina.com.cn/s/blog_919b72d501010loi.html
    http://blog.sina.com.cn/s/blog_621067f30100l26u.html
    希望这两个帖子对你的问题有所帮忙。

    好的,谢谢!

  • 从心而觅

    引用回帖:
    3楼: Originally posted by pcczhouwei at 2017-11-23 15:40:49
    http://blog.sina.com.cn/s/blog_919b72d501010loi.html
    http://blog.sina.com.cn/s/blog_621067f30100l26u.html
    希望这两个帖子对你的问题有所帮忙。

    好的,谢谢!

  • hs0218

    引用回帖:
    4楼: Originally posted by 从心而觅 at 2017-11-23 18:39:01
    GGA=PE用的就是PBE哦
    6.40 GGA-tag
    GGA = 91 — PE — RP — PS — AM
    Default – , XC type is chosen according to POTCAR
    This tag was added to perform GGA calculation with pseudopotentials generated ...

    额,抱歉PE PS记错了。很少用这俩参数

  • 从心而觅

    引用回帖:
    7楼: Originally posted by hs0218 at 2017-11-24 00:20:58
    额,抱歉PE PS记错了。很少用这俩参数...

    没事,感谢顶贴!

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