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obaica(金币+1): 谢谢参与
11楼2017-02-24 22:39:19
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obaica(金币+1): 谢谢参与
12楼2017-02-24 22:48:39
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obaica(金币+1): 谢谢参与
13楼2017-02-25 09:18:09
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小虫虫LG

木虫 (正式写手)


obaica(金币+1): 谢谢参与
蹭一个,等待高手
14楼2017-02-25 09:20:39
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zhangfrank

金虫 (正式写手)

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obaica(金币+1): 谢谢参与
obaica: 金币+6 2017-02-25 11:26:36
obaica: 回帖置顶 2017-02-25 11:26:41
EDIFF
EDIFFG
ENCUT
Kmesh都有影响的。详细可以看vasp manual
ENCUT energy cutoff 截断动能
Cut-off energy for plane wave basis set in eV. All plane-waves with a kinetic energy smaller than $ E_ {\rm cut}$ are included in the basis set: i.e.
EDIFF 决定电子步弛豫标准
Specifies the global break condition for the electronic SC-loop. The relaxation of the electronic degrees of freedom will be stopped if the total (free) energy change and the band structure energy change ('change of eigenvalues') between two steps are both smaller than EDIFF. For EDIFF=0 always NELM electronic SC-steps will be performed.
EDIFFG 决定离子步弛豫标准,正值为能量收敛 负数为力收敛
Default :        EDIFF*10
EDIFFG defines the break condition for the ionic relaxation loop. If the change in the total (free) energy is smaller than EDIFFG between two ionic steps relaxation will be stopped. If EDIFFG is negative it has a different meaning: In this case the relaxation will stop if all forces are small than the tex2html_wrap_inline4359 EDIFFG tex2html_wrap_inline4359 . This is usually a more convenient setting.
计算顺利点吧
15楼2017-02-25 11:26:05
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