| 查看: 5270 | 回复: 5 | |||
| 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 | |||
ApolloYang木虫 (正式写手)
|
[求助]
请问 GW 近似计算时，赝势选择有要求否？
|
||
|
vasp5.2的赝势有所更新 在potpaw_LDA 中 赝势有很多种，比如Silicon就有 Si Si_d_GW Si_d_GW_nr Si_f_GW Si_sv_GW …… 很多种。 那么 GW近似计算对赝势的选取有什么要求吗？ 后缀GW是什么意思？ |
回复此楼» 猜你喜欢
复试调剂，一志愿郑州大学材料与化工289分
已经有23人回复
-
化学工程与技术专业一志愿哈工程 291分B区 国家级大创负责人 有一作论文
已经有6人回复
-
材料调剂
已经有10人回复
-
314求调剂
已经有12人回复
-
调剂 化学 307
已经有8人回复
-
一志愿211 0703化学 346分求调剂
已经有11人回复
-
086003调剂求助
已经有14人回复
-
085400 328分 求调剂
已经有5人回复
-
083200 初试305分 求调剂
已经有9人回复
-
284求调剂
已经有3人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 网申后提交电子材料，未收到回复，可否重发一次？
已经有7人回复
- 请问sci扩展板的文章是否都被检索，还是只是部分文章被检索呢？
已经有6人回复
- 去美国访问一年，想把孩子带过去读高中并在美国考大学，不知是否可行？
已经有11人回复
- 请问大家只有数学背景是否适合作量子化学博士？
已经有17人回复
- 相同内容 同时申请青基和面上项目，违规否？
已经有22人回复
- Ni2+和Co2+是否也像Fe2+一样易被氧化？
已经有6人回复
- 【分享】键盘按键检测器-检测键盘的键位是否好用【已搜索无重复】
已经有9人回复
- 有关量化计算中稀有气体He Ne Ar Kr Xe的赝势基组函数
已经有3人回复
- 【求助】VASP计算光学性质时的GW方法（RPA, no local field effects)
已经有5人回复
- 【求助】pwscf 赝势选择
已经有6人回复
- 【求助】关于优化时对称性是否加入的问题 能量的选择问题 赝势的选择问题
已经有5人回复
- 【求助】聚四氟乙烯板子翻新与否的鉴别
已经有3人回复
- 【求助成功】如何选择赝势文件
已经有5人回复
- 【求助】Orca 2.8的一个计算赝势的例子报错
已经有12人回复
wuli8
荣誉版主 (知名作家)
…………
- 1ST强帖: 2
- 应助: 35 (小学生)
- 贵宾: 12.924
- 金币: 20190.4
- 散金: 15888
- 红花: 88
- 沙发: 4
- 帖子: 7840
- 在线: 1114.6小时
- 虫号: 465889
- 注册: 2007-11-23
- 专业: 物理学I
- 管辖: 计算模拟
【答案】应助回帖
|
Dear VASP users, After long and careful consideration we have decided to release a new set of POTCAR files covering the periodic table. This includes GW potentials for almost all elements. The potentials have been tested using standard DFT-"benchmark" runs (see the data_base file in the tar files). In most cases the potentials are literally identical to the previous releases, but ALL have been recalculated using a new version of the PAW generation code, to include additional information allowing for calculations with meta-GGA functionals. The present potentials can be used in VASP.4.6, but we strongly recommend to use them only in VASP.5.X, since some compatibility issues might emerge (e.g. LDA+U). Notable updates: Many of the 4d and 5d potentials have been updated to improve f-scattering properties. This decreases the lattice constants slightly for metals, and it might make a substantial difference for strongly ionic TM compounds (including oxides). As you will realize, we now have a large number of potentials for some elements. The rules which potential to use are identical to previous releases (nothing new here). Of course the GW potentials are all "new". As you will see (database) they give virtually identical results to the standard potentials, and it is safe to assume that one can use the GW potentials instead of standard LDA/GGA potential for groundstate calculations, without deteriorating the results. In fact, we believe the GW potentials are generally at least as good as the old standard potentials, but might be much better for some "groundstate" properties including EFG and NMR (well, matter of fact, these are properties related to excitations). However, the GW potentials yield much better scattering properties at high energies well above the Fermi-level (typically up to 10-20 Ry above the vacuum level). We believe that this is important for GW and RPA calculations, although firm proof is still missing. For GW calculations, we also recommend to treat as many electrons as computationally feasible as valence electrons (e.g. use Zn_sv_GW for GW, whereas the Zn or Zn_GW potentials are sufficiently accurate for groundstate calculations). The LDA and PBE sets are identical, except for the lanthanides, for which only PBE potentials are available. You will find the new potentials on the download-portal and on the vasp5 account of the ftp server. Cheers, Georg Kresse |
3楼2013-09-02 16:43:16
wuli8
荣誉版主 (知名作家)
…………
- 1ST强帖: 2
- 应助: 35 (小学生)
- 贵宾: 12.924
- 金币: 20190.4
- 散金: 15888
- 红花: 88
- 沙发: 4
- 帖子: 7840
- 在线: 1114.6小时
- 虫号: 465889
- 注册: 2007-11-23
- 专业: 物理学I
- 管辖: 计算模拟
2楼2013-09-02 16:27:05
刘仕晨
木虫 (正式写手)
- 应助: 30 (小学生)
- 金币: 3276.8
- 散金: 6
- 红花: 11
- 帖子: 319
- 在线: 179.2小时
- 虫号: 2201333
- 注册: 2012-12-23
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
4楼2013-09-03 09:43:27
liliangfang
荣誉版主 (著名写手)
- 1ST强帖: 7
- 应助: 138 (高中生)
- 贵宾: 0.952
- 金币: 10648.7
- 散金: 4575
- 红花: 42
- 沙发: 3
- 帖子: 1856
- 在线: 825.2小时
- 虫号: 1275010
- 注册: 2011-04-23
- 性别: GG
- 专业: 微/纳机械系统
- 管辖: 第一性原理
5楼2013-09-03 10:42:12
