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[求助]
vasp优化结构力难以收敛怎么办？ 已有2人参与
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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 |
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2楼2017-11-23 15:11:30
pcczhouwei
铁杆木虫 (著名写手)
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感谢参与，应助指数 +1
从心而觅: 金币+10, ★有帮助 2017-11-23 20:37:30
感谢参与，应助指数 +1
从心而觅: 金币+10, ★有帮助 2017-11-23 20:37:30
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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。 |
3楼2017-11-23 15:40:49
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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. |
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