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[交流]
【求助】vasp计算判别标准
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请问各位，vasp每部计算完，要检查哪些标准，说明已通过呢？ 比如说优化的过程？谢谢！ 请帮我举几个具体的参数标准，谢谢啦！ |
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2楼2009-06-10 20:32:18
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wuchenwf(金币+3,VIP+0):谢谢 6-10 22:03
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EDIFF = allowed error in total energy Default : 10−4 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, NELM electronic SC-steps will always be per- formed. Mind: In most cases the convergence speed is exponential. So if you want the total energy significant to 4 figures set EDIFF to 10−4. There is no real reason to use a much smaller number. EDIFFG = break condition for the ionic relaxation loop 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 smaller than | EDIFFG |. This is usually a more convenient setting. EDIFFG might be 0; in this case the ionic relaxation is stopped after NSW steps. EDIFFG does not apply for MD-simulations. |
3楼2009-06-10 21:05:29
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