| 查看: 2368 | 回复: 13 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
fzx2008荣誉版主 (著名写手)
|
[交流]
ABINIT又出新版6.10.1！！！ 已有4人参与
|
||
|
http://www.abinit.org/news/abinitv6.10.1-production-release 这ABINIT更新的也太快了，才装好了6.8.2，6.10又来了！ |
回复此楼» 猜你喜欢
食品工程专硕一志愿中海洋309求调剂
已经有8人回复
-
求调剂
已经有7人回复
-
311（085601）求调剂
已经有4人回复
-
305求调剂
已经有4人回复
-
一志愿北化085600材料专硕275|有文章专利｜求调剂
已经有7人回复
-
一志愿华理，数一英一285求A区调剂
已经有12人回复
-
289求调剂
已经有11人回复
-
生物学学硕，一志愿湖南大学，初试成绩338
已经有6人回复
-
321求调剂
已经有7人回复
-
343求调剂
已经有4人回复
wenxuan5788
金虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 170.1
- 散金: 191
- 红花: 1
- 帖子: 658
- 在线: 43.5小时
- 虫号: 581528
- 注册: 2008-07-18
- 专业: 凝聚态物性I:结构、力学和
14楼2011-11-11 10:50:14
fzx2008
荣誉版主 (著名写手)
- 1ST强帖: 9
- 应助: 272 (大学生)
- 贵宾: 1.045
- 金币: 21814.1
- 散金: 710
- 红花: 33
- 沙发: 1
- 帖子: 1808
- 在线: 1601小时
- 虫号: 621341
- 注册: 2008-10-09
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
- 管辖: 第一性原理
|
B. Most noticeable achievements B.1 Spinor parallelization is available, and can be combined with the k-point/planewave/band parallelisation. Algorithm LOBPCG must be used (wfoptalg=4 or 14 / paral_kbg=1) The wavefunctions are fully distributed, over spinor components + k-points + planewaves + bands. It is OK in both norm-conserving and PAW cases. New input variable : npspinor. Work by M. Delaveau helped by M. Torrent B.2 Parallelism over images is available, and can be combined with the k-point/planewave/band/spins/spinor parallelisation. This is relevant for the string method or path-integral molecular dynamics (see the input variable imgmov/=0). Tests have shown linear speed-up for test cases (10 images) up to 5000 processors. It is OK in both norm-conserving and PAW cases. New input variable : npimage. Moreover, its value can also be deduced by ABINIT. New test case : in tests/paral test #AC Work by G. Geneste and M. Torrent. B.3 Contour deformation GW calculations have been vastly improved, e.g. through the availability of input variables to control the frequency grid spacing (cd_use_tangrid, cd_halfway_freq, cd_max_freq, cd_subset_freq). There have also been big improvements in the abilities of the utility mrgscr : now it is not only possible to split up a screening calculation by q-points and later merge them, but also to split up the calculation for subsets of frequencies per q-point for later merge with mrgscr. There are speed-related improvements, and specific information crucial for effective calculation is now printed, particularly regarding how far along the real frequency axis information from the screening is needed in the self-energy calculation. (This as well as other useful info is turned on by setting prtvol=10.) New input variables: cd_use_tangrid, cd_halfway_freq, cd_max_freq, cd_subset_freq cd_full_grid, cd_custom_imfrqs, cd_imfrqs Work by M. Stankovski, G. Antonius, M. Giantomassi, D. Waroquiers. |
2楼2011-10-28 09:22:16
3楼2011-10-28 11:08:39
souledge
专家顾问 (著名写手)
-
专家经验: +174 - 1ST强帖: 19
- 应助: 303 (大学生)
- 金币: 11306.4
- 散金: 1123
- 红花: 108
- 帖子: 2814
- 在线: 916.1小时
- 虫号: 941486
- 注册: 2010-01-12
- 专业: 结构陶瓷
- 管辖: 第一性原理
提供新版本不如提供新的好的赝势来得实在哦~ 
4楼2011-10-28 11:46:44
