| 查看: 1891 | 回复: 9 | ||||
| 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 | ||||
锐利的碎片木虫 (正式写手)
star watcher
|
[交流]
【分享】elk-1.1.4 已有8人参与
|
|||
|
elk-1.1.4 -message passing interface (MPI) parallel runs now available; scalable to hundreds of cores across a cluster; can also be used as hybrid OpenMP+MPI parallelism for maximum efficiency; with thanks to Bhagawan Sahu for help with testing; see manual for compilation and running instructions -S. Sharma added susceptibility tensor for non-linear optical second-harmonic generation (SHG); see example 'GaAs-NLO' for details -added spin-orbit correction to momentum matrix elements; affects linear and non-linear optics -optical calculations now work in combination with spin-spirals -updated interface to version 1.0 of the ETSF exchange-correlation library, libxc; thanks to M. Marques and T. McQueen for assistance -fixed bug spotted by T. McQueen involving using multiple tasks in conjunction with 'primcell=.true.' -A. Kozhevnikov fixed bug in 'xc_pwca.f90' -A. Kozhevnikov also fixed serious bug in 'getevecfv.f90' -F. Cricchio changed the order of lattice vector angles in 'spacegroup' utility to 'bc, ac, ab' which corresponds to the convention alpha, beta, gamma -removed scissor correction from eigenvalue solver; now it is used, as before, only in optics calculations -T. McQueen suggested an improvement to the routine which generates the path in reciprocal space for bandstructure plots, 'connect.f90', which has been implemented -fixed problem with XCrysDen Fermi surface plots, spotted by FC -various optimisations and simplifications Notes for developers -arguments to 'zpotcoul' have changed in anticipation of linear-response phonons; should now be called in conjunction with 'genzvclmt' ------------------------------------------ 主要更新：加入mpi并行，non-linear optical second-harmonic generation (SHG)，更新了libxc的接口以兼容新版libxc。 |
回复此楼» 收录本帖的淘帖专辑推荐
 VASP |
» 猜你喜欢
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有17人回复
-
考博求助
已经有3人回复
-
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有5人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有4人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有5人回复
-
售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急
已经有9人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有9人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有10人回复
-
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有6人回复
-
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有9人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 【活动】Show 脚本，赢奖励
已经有23人回复
- 【分享】elk-1.3.2
已经有18人回复
- 【分享】推荐一篇有关光学计算的文献
已经有6人回复
- 【分享】elk1.0.16更新
已经有1人回复
锐利的碎片
木虫 (正式写手)
star watcher
- 1ST强帖: 1
- 应助: 136 (高中生)
- 金币: 3639.1
- 散金: 252
- 红花: 22
- 帖子: 988
- 在线: 1225.1小时
- 虫号: 961933
- 注册: 2010-03-05
- 专业: 凝聚态物性 II ：电子结构
7楼2010-08-20 10:53:06
quantumfang
至尊木虫 (职业作家)
小木虫中医研究院院长
- 应助: 0 (幼儿园)
- 金币: 32606.4
- 红花: 2
- 帖子: 3262
- 在线: 57.9小时
- 虫号: 299070
- 注册: 2006-11-20
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
zzy870720z(金币+1):谢谢补充 2010-08-16 17:18:36
小木虫(金币+0.5):给个红包，谢谢回帖交流
zzy870720z(金币+1):谢谢补充 2010-08-16 17:18:36
|
我来补充网址 楼主不告诉，外行人不知道啊 http://elk.sourceforge.net/ |
2楼2010-08-16 09:55:16
锐利的碎片
木虫 (正式写手)
star watcher
- 1ST强帖: 1
- 应助: 136 (高中生)
- 金币: 3639.1
- 散金: 252
- 红花: 22
- 帖子: 988
- 在线: 1225.1小时
- 虫号: 961933
- 注册: 2010-03-05
- 专业: 凝聚态物性 II ：电子结构
3楼2010-08-16 10:17:36
quantum999
金虫 (著名写手)
- 应助: 15 (小学生)
- 金币: 2146.3
- 散金: 39
- 帖子: 1426
- 在线: 198.2小时
- 虫号: 41283
- 注册: 2004-03-05
- 专业: 凝聚态物性 II ：电子结构
4楼2010-08-16 21:51:46
