| 查看: 795 | 回复: 7 | |||
| 当前主题已经存档。 | |||
| 【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 nanoeer 的 500 个金币 | |||
nanoeer木虫 (正式写手)
Good good study, day day up
|
[交流]
【求助】vasp5.x
|
||
| 那位有vasp5.x，共享下吧！ |
回复此楼» 猜你喜欢
售SCI一区文章，我:8 O5 51O 54,科目齐全
已经有4人回复
-
售SCI一区文章，我:8 O5 51O 54,科目齐全
已经有4人回复
-
售SCI一区文章，我:8 O5 51O 54,科目齐全
已经有5人回复
-
售SCI一区文章，我:8 O5 51O 54,科目齐全
已经有4人回复
-
售SCI一区文章，我:8 O5 51O 54,科目齐全
已经有6人回复
-
售SCI一区文章，我:8 O5 51O 54,科目齐全
已经有6人回复
-
售SCI一区文章，我:8 O5 51O 54,科目齐全
已经有6人回复
-
售SCI一区文章，我:8 O5 51O 54,科目齐全
已经有7人回复
-
售SCI一区文章，我:8 O5 51O 54,科目齐全
已经有7人回复
-
售SCI一区文章，我:8 O5 51O 54,科目齐全
已经有7人回复
y1ding
铁杆木虫 (著名写手)
- 1ST强帖: 1
- 应助: 61 (初中生)
- 贵宾: 0.33
- 金币: 5959.3
- 散金: 1
- 红花: 21
- 帖子: 1884
- 在线: 491.1小时
- 虫号: 142265
- 注册: 2005-12-21
- 专业: 凝聚态物性 II ：电子结构
2楼2008-08-25 18:37:49
q68
铁杆木虫 (著名写手)
- 应助: 3 (幼儿园)
- 贵宾: 1.615
- 金币: 14071.2
- 散金: 10
- 红花: 3
- 帖子: 2270
- 在线: 149.8小时
- 虫号: 325340
- 注册: 2007-03-17
- 性别: GG
- 专业: 金属材料的合金相、相变及
3楼2008-08-26 11:52:23
nanoeer
木虫 (正式写手)
Good good study, day day up
- 应助: 0 (幼儿园)
- 贵宾: 0.75
- 金币: 1561.5
- 散金: 138
- 红花: 2
- 帖子: 573
- 在线: 50.4小时
- 虫号: 366908
- 注册: 2007-05-10
- 性别: GG
- 专业: 无机纳米化学
|
VASP.5 supports or will support a large number of additional features (for internal tests vasp.5.1.21 is presently available): Optical properties, in particular the real and imaginary part of the frequency dependent dielectric function are supported (beta stage). (Sec. 6.64.1). Linear response with respect to an external field and with respect to the ionic positions is supported (beta stage) (Sec. 6.64.4). Most ``second order'' response functions, such as internal strain tensor, piezoelectric tensor, Born effective charges, interatomic force constants (alpha stage). Exact exchange and hybrid functionals (PBE0) are supported both in the -point only version and for the full k-point version. The point sampling can be performed in the IRZ, because routines for the symmetrisation of the wavefunctions are now implemented. The estimated computing requirements will however increase dramatically; expect something like two orders of magnitude (beta stage). Screened exchange (beta stage) and model GW in the COHSEX (alpha stage) will be supported. Exact exchange in the framework of the optimized effective potential method will be supported (alpha stage, but unlikely to be ever released publicly: first very excited, later not so exciting at all). Full frequency dependent GW at the speed of the plasmon pole model: fully parallel, very fast (beta stage, Si 128 bands, k-points takes 500-1000 seconds on dual Opteron). Very affordable, indeed. (Sec. 6.65). Bethe-Salpether, TD-DFT and TD-HF for excitons (alpha stage). Relaxed core PAW is supported (beta stage). A new direct optimization scheme for the KS functional is supported, which performs (almost) as fast and robust as the charge density mixing schemes (beta stage). A new matrix diagonalisations routine will be implemented, which will scale essentially like (concept exists, but work not yet in progress). Embedding in electrostatic point charges might be supported. Finite elements might be supported (work not yet in progress). |
4楼2008-08-27 16:07:51
5楼2008-08-30 22:26:53
cationly
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 3178.6
- 红花: 1
- 帖子: 514
- 在线: 61.2小时
- 虫号: 355525
- 注册: 2007-04-25
- 专业: 凝聚态物性 II ：电子结构
6楼2008-08-31 12:54:36
10