| 查看: 1756 | 回复: 7 | |||
| 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 | |||
[交流]
【分享】Quantum ESPRESSO 4.2rc 发布 已有4人参与
|
|||
|
Quantum ESPRESSO 4.2rc 发布，GWW正式发布，还有很多新功能... http://qe-forge.org/frs/?group_id=10 |
回复此楼» 猜你喜欢
生物学308求调剂（一志愿华东师大）
已经有6人回复
-
调剂求收留
已经有7人回复
-
272分材料子求调剂
已经有36人回复
-
275求调剂
已经有8人回复
-
一志愿211，化学学硕，310分，本科重点双非，求调剂
已经有20人回复
-
070300化学学硕311分求调剂
已经有19人回复
-
材料与化工调剂
已经有13人回复
-
材料与化工调剂
已经有33人回复
-
复试调剂
已经有7人回复
-
一志愿哈工大 085600 277 12材科基求调剂
已经有17人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 中科院成绩发布改为4月下旬了？
已经有5人回复
- 中电联发布《中国新能源发电发展研究报告》
已经有13人回复
- 【讨论】2.17日工信部发布的日用玻璃行业准入条件将于3.1日实施
已经有3人回复
- 【分享】PWscf 4.3a发布
已经有14人回复
- 【分享】ENVI 4.8发布 实现与ArcGIS无缝融合
已经有8人回复
- 【分享】EndNote插件EndNoteRenamer发布~~【近期忙，暂停更新】
已经有42人回复
- 云南省昆明理工大学校园招聘信息（今天发布的最新消息）
已经有7人回复
- 【求助】求助QUANTUM-ESPRESSO的使用说明
已经有6人回复
zzy870720z
荣誉版主 (文坛精英)
- 1ST强帖: 3
- 应助: 47 (小学生)
- 贵宾: 9.05
- 金币: 30914.3
- 散金: 5613
- 红花: 68
- 沙发: 99
- 帖子: 12592
- 在线: 23567.6小时
- 虫号: 745488
- 注册: 2009-04-10
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
- 管辖: 分子模拟
★
小木虫(金币+0.5):给个红包，谢谢回帖交流
小木虫(金币+0.5):给个红包，谢谢回帖交流
|
New in version 4.2: * Removal of duplicated and unused routines * Major reorganization of the distribution itself: external packages no longer in the repository * New package GWW for GW calculations with Wannier functions * Grid parallelization for the phonon code, code cleanup * Better OpenMP+MPI parallelization * Real-space PP non-local projectors (experimental) * Martyna-Tuckerman algorithm for isolated systems * Better q=>0 limit for Exact-Exchange calculations * HSE functional * Bug fixes and output cleanup for cp.x autopilot * Parallel symmetrization in G-space Fixed in version 4.2: * A few occurrences of uninitialized variables and of incorrect INTENT * The value of DFT set in input (instead of DFT read from PP files) was ignored by all codes using the data file (phonon, postprocessing, etc) * PW: glitches in restart (now it works also with exact exchange) * D3: real-space contribution to the Ewald term was incorrect, since the initial release. Since such term is usually very small, the error was also very small. Also: preconditioning was not properly implemented, causing unnecessary slow convergence Incompatible changes in version 4.2: * changed defaults: startingwfc='atomic+random' in pw.x (instead of 'atomic') * calculations 'fpmd', 'fpmd-neb' removed from CP: use 'cp' or 'neb' instead * calculation 'metadyn' and related variables removed from PW and CP: use the "plumed" plugin for QE to perform metadynamics calculations * nelec, nelup, neldw, multiplicity variables removed from input: use tot_charge and tot_magnetization instead * calculation of empty Kohn-Sham states, and related variables, removed from cp.x: use option disk_io='high' in cp.x to save the charge density, read the charge density so produced with pw.x, specifying option "calculation='nscf'" or "calculation='bands'" * "xc_type" input variable in cp.x replaced by "input_dft" (as in pw.x) * ortho_para variable removed from input (CP); diagonalization='cg-serial', 'david-serial', 'david-para', 'david-distpara', removed as well Use command-line option "-ndiag N" or "-northo N" to select how many processors to use for linar-algebra (orthonormalization or subspace diagonalization) parallelization. Note that the default value for ndiag/northo has changed as well: 1 if ScaLAPACK is not compiled, Nproc/2 if Scalapack is compiled * "stm_wfc_matching" removed from pp.x |
8楼2010-05-13 22:49:32
zzy870720z
荣誉版主 (文坛精英)
- 1ST强帖: 3
- 应助: 47 (小学生)
- 贵宾: 9.05
- 金币: 30914.3
- 散金: 5613
- 红花: 68
- 沙发: 99
- 帖子: 12592
- 在线: 23567.6小时
- 虫号: 745488
- 注册: 2009-04-10
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
- 管辖: 分子模拟
3楼2010-05-07 20:09:19
goldenfisher
金虫 (著名写手)
- 1ST强帖: 3
- 应助: 55 (初中生)
- 贵宾: 0.153
- 金币: 5779.1
- 散金: 2908
- 红花: 21
- 帖子: 1552
- 在线: 351.5小时
- 虫号: 117764
- 注册: 2005-11-26
- 性别: GG
- 专业: 原子和分子物理
4楼2010-05-07 20:36:57
ydeng2639
木虫 (小有名气)
半导体纳米材料
- 应助: 3 (幼儿园)
- 金币: 1687.6
- 帖子: 203
- 在线: 241.5小时
- 虫号: 721776
- 注册: 2009-03-13
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
5楼2010-05-13 21:56:42
