vasp优化结构力难以收敛怎么办?
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
今日热帖
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
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。
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
,
好的,谢谢!
好的,谢谢!
额,抱歉PE PS记错了。很少用这俩参数
没事,感谢顶贴!