| 查看: 229 | 回复: 2 | |||
| 当前主题已经存档。 | |||
[交流]
【求助】vasp计算判别标准
|
|||
|
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！ |
回复此楼» 猜你喜欢
293调剂
已经有25人回复
-
272分材料子求调剂
已经有4人回复
-
材料与化工调剂
已经有20人回复
-
336材料与化工085600求调剂
已经有23人回复
-
一志愿0703化学招61最终排名62化学求调剂
已经有25人回复
-
材料专业344求调剂
已经有14人回复
-
309求调剂
已经有7人回复
-
人工智能320调剂08工类还有机会吗
已经有4人回复
-
山东省基金2026
已经有3人回复
-
求调剂
已经有10人回复
lvjian8596
木虫 (小有名气)
- 1ST强帖: 1
- 应助: 0 (幼儿园)
- 贵宾: 0.014
- 金币: 3531.7
- 红花: 2
- 帖子: 296
- 在线: 209.1小时
- 虫号: 545009
- 注册: 2008-04-13
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
2楼2009-06-10 20:32:18
xujc1983
木虫 (著名写手)
苦逼青椒一枚
- 1ST强帖: 1
- 应助: 71 (初中生)
- 金币: 2065.3
- 散金: 2373
- 红花: 18
- 帖子: 1096
- 在线: 575小时
- 虫号: 285496
- 注册: 2006-10-14
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
★ ★ ★ ★
wuchenwf(金币+3,VIP+0):谢谢 6-10 22:03
405963512(金币+1,VIP+0): 6-11 14:57
wuchenwf(金币+3,VIP+0):谢谢 6-10 22:03
405963512(金币+1,VIP+0): 6-11 14:57
|
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
