| 查看: 467 | 回复: 2 | |||
| 当前主题已经存档。 | |||
[交流]
[求助]请教VASP输出问题
|
|||
|
请教各位虫子： 在VASP输出文件中，最后输出三个能量，如下： free energy TOTEN = -115.096591 eV energy without entropy= -115.131424 energy(sigma->0) = -115.108202 请教上述free energy TOTEN，energy without entropy， energy(sigma->0)含义？此处那个energy without entropy里面熵是指什么熵呢？熵不是要乘以温度才能与内能相减吗？ [ Last edited by wuchenwf on 2009-6-21 at 20:21 ] |
回复此楼» 猜你喜欢
298求调剂
已经有5人回复
-
272求调剂
已经有4人回复
-
285求调剂
已经有6人回复
-
材料调剂
已经有4人回复
-
面上模板改不了页边距吧？
已经有6人回复
-
307求调剂
已经有6人回复
-
304求调剂
已经有5人回复
-
317一志愿华南理工电气工程求调剂
已经有8人回复
-
272求调剂
已经有3人回复
-
化工专硕348，一志愿985求调剂
已经有6人回复
cuihang
铁杆木虫 (正式写手)
VASPer
- 应助: 0 (幼儿园)
- 金币: 7507.1
- 散金: 17
- 红花: 2
- 帖子: 697
- 在线: 78.5小时
- 虫号: 447551
- 注册: 2007-11-01
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
★ ★ ★
zzgyb(金币+3,VIP+0):谢谢你的参与，欢迎继续关注计算模拟版！
zzgyb(金币+3,VIP+0):谢谢你的参与，欢迎继续关注计算模拟版！
|
the relevant energy for molecules and atoms is energy without entropy energy without entropy= -0.005752 energy(sigma->0) = -0.160014 three degenerate p orbitals are occupied by 2/3 electrons causing a unphysical electronic entropy entropy T*S EENTRO = -0.30852464 a tiny value for SIGMA=0.01 would reduce the entropy but might slow convergence (default is SIGMA=0.2) SIGMA controls the electronic temperature, which is not a very meaningful quantity for molecules and atoms the total energy is found to be essentially zero VASP subtracts from any calculated energy the energy of the atom in the configuration for which the pseudopotential was generated all pseudopotentials were generated using non spin polarized reference atoms |
2楼2008-05-06 10:01:57
3楼2008-05-07 08:12:35
