| 查看: 2390 | 回复: 8 | |||
| 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]
【求助】谁用过vasp 5.2？5.2和4.6的差别在哪里？已有3人参与
|
|||
|
谁用过vasp 5.2？5.2和4.6的差别在哪里？谢谢！ 1、4.6的赝势库5.2还能用吗？ 2、5.2的GW能准确的算出gap吗？ 3、5.2计算能光学性质，只能计算体系的介电常数吗？ 4、5.2的速度比4.6快多少？ ……………… 期待高手回答！！ 期待更多问题！！ 感谢回帖的诸位！！  |
回复此楼» 猜你喜欢
孩子确诊有中度注意力缺陷
已经有14人回复
-
三甲基碘化亚砜的氧化反应
已经有4人回复
-
请问下大家为什么这个铃木偶联几乎不反应呢
已经有5人回复
-
请问有评职称，把科研教学业绩算分排序的高校吗
已经有5人回复
-
2025冷门绝学什么时候出结果
已经有3人回复
-
天津工业大学郑柳春团队欢迎化学化工、高分子化学或有机合成方向的博士生和硕士生加入
已经有4人回复
-
康复大学泰山学者周祺惠团队招收博士研究生
已经有6人回复
-
AI论文写作工具：是科研加速器还是学术作弊器？
已经有3人回复
-
论文投稿，期刊推荐
已经有4人回复
-
请问2026国家基金面上项目会启动申2停1吗
已经有5人回复
» 本主题相关价值贴推荐，对您同样有帮助:
vasp5.2计算光学性质
已经有22人回复- Guassian和VASP计算过渡态的原理和算法上差别在哪里？
已经有9人回复
- vasp5.2光学计算中怎么加入scissor operation?
已经有13人回复
- vasp5.2 openmpi+intel+mkl编译，能量正值问题
已经有7人回复
- VASP 5.2.12 以上 可以直接在INCAR中设置K点
已经有9人回复
- vasp5.2计算误差太大
已经有11人回复
- vasp5.2 并行编译如何修改makefile
已经有5人回复
- 【求助成功】vasp5.2并行安装不上
已经有18人回复
- 【求助】vasp 5.2中用HSE06计算不能进入主循环
已经有7人回复
- 【求助】vasp5.2异常退出的问题
已经有16人回复
- 【求助】vasp5.2 在centos linux上的编译
已经有22人回复
liangab_234620
木虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 1341.2
- 红花: 2
- 帖子: 131
- 在线: 145.5小时
- 虫号: 461188
- 注册: 2007-11-18
- 性别: GG
- 专业: 金属材料的力学行为
5楼2009-11-25 11:09:35
★ ★
gavinliu7390(金币+2,VIP+0):谢谢回帖！ 11-25 09:55
gavinliu7390(金币+2,VIP+0):谢谢回帖！ 11-25 09:55
|
VASP 5.2.2: Release note We are happy to announce the release of the new version of the Vienna ab-initio simulation package VASP - VASP.5.2. The new release contains many additional features which enhance the functionality of the program package - we emphasize in particular the ability to perform calculations using exact non-local exchange or hybrid functionals and of many-body perturbation (GW) calculations. A list of all new features, including references to the pertinent publications is given below. New features in VASP5.2 Less memory demanding on massively parallel machines (support by the IBM Blue Gene team is gratefully acknowledged) New gradient corrected functionals - AM05 [49,50,51] - PBEsol [52] - new functionals can be applied using standard PBE POTCAR files (improved one-center treatment) Finite differences with respect to changes in the - ionic positions - lattice vectors This allows the automated determination of second derivatives yielding - inter-atomic force constants and phonons (requires a supercell approach) - elastic constants Symmetry is automatically considered and lowered during the calculations. Linear response with respect to changes in the - ionic positions - electrostatic fields[82] This allows the calculation of second derivatives yielding - inter-atomic force constants and phonons (requires a supercell approach) - Born effective charge tensor - static dielectric tensor (electronic and ionic contribution) - internal strain tensors - piezoelectric tensors (electronic and ionic contribution) Linear response is only available for local and semi-local functionals. Exact non-local exchange and hybrid functionals - Hartree-Fock method - hybrid functionals, specifically PBE0 and HSE06 [66,73,74] - screened exchange - Experimental: simple model GW-COHSEX (applies empirically screened exchange kernels) - Experimental: hybrid functional B3LYP Frequency dependent dielectric tensor by summation over eigenstates - in the independent particle approximation - in the random phase approximation (RPA) via GW routines - available for local, semi-local, hybrid functionals, screened exchange and Hartree-Fock Fully frequency dependent GW at the speed of the plasmon pole model [85,86] - single shot GW - iteration of eigenvalues in G and W until selfconsistency is reached[88] - Experimental: self-consistent GW by iterating the eigenstates in G (and optionally W) - Experimental: total energies from GW using the RPA approximation to the correlation energy[89] - vertex corrections (local field effects) in G and W in the LDA (available only non-spin polarized)[88] - Experimental: many-body vertex corrections in W (available only non-spin polarized) Experimental: - TD-HF and TD-hybrid functionals by solving the Cassida equation (non-spin polarized only, Tamm-Dancoff approximation)[80] - Bethe-Salpeter on top of GW (non-spinpolarized only using Tamm-Dancoff approximation) For all features marked "Experimental", no support is presently available. These features are supplied "as is", they are expected to be stable, but they have not been widely applied and tested. Eventually these features might become fully supported. IMPORTANT: The present version of the code has been tested only using the Intel Fortran compiler (ifc.10.X, ifc.11.X). Support for other compilers is presently not available. IMPORTANT: Certain features implemented in the new version of VASP (exact exchange, hybrid functionals, and GW calculations) are computationally very demanding. We advise all VASP users interested in using these functionalities to consult the publications listed above. [ Last edited by 顺水 on 2009-11-24 at 17:32 ] |
2楼2009-11-24 17:26:06
3楼2009-11-24 19:07:59
ice_rain
铁杆木虫 (正式写手)
- 应助: 34 (小学生)
- 贵宾: 0.871
- 金币: 5590.5
- 散金: 60
- 红花: 6
- 帖子: 848
- 在线: 963.6小时
- 虫号: 283377
- 注册: 2006-10-08
- 专业: 凝聚态物性 II ：电子结构
4楼2009-11-24 19:59:15