 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 9 | 1/1 | 返回列表 |
| 查看: 2632 | 回復(fù): 8 | |||
順?biāo)?/a>金蟲 (小有名氣)
|
[交流]
【求助】誰用過vasp 5.2？5.2和4.6的差別在哪里？ 已有3人參與
|
|
誰用過vasp 5.2？5.2和4.6的差別在哪里？謝謝！ 1、4.6的贗勢(shì)庫5.2還能用嗎？ 2、5.2的GW能準(zhǔn)確的算出gap嗎？ 3、5.2計(jì)算能光學(xué)性質(zhì)，只能計(jì)算體系的介電常數(shù)嗎？ 4、5.2的速度比4.6快多少？ ……………… 期待高手回答�。� 期待更多問題�。� 感謝回帖的諸位��！  |
回復(fù)此樓» 猜你喜歡
317求調(diào)劑
已經(jīng)有6人回復(fù)
-
304求調(diào)劑
已經(jīng)有4人回復(fù)
-
085700資源與環(huán)境308求調(diào)劑
已經(jīng)有7人回復(fù)
-
265求調(diào)劑
已經(jīng)有5人回復(fù)
-
279分求調(diào)劑 一志愿211
已經(jīng)有3人回復(fù)
-
求調(diào)劑
已經(jīng)有3人回復(fù)
-
一志愿吉林大學(xué)材料學(xué)碩321求調(diào)劑
已經(jīng)有12人回復(fù)
-
286分人工智能專業(yè)請(qǐng)求調(diào)劑愿意跨考！
已經(jīng)有3人回復(fù)
-
329求調(diào)劑
已經(jīng)有5人回復(fù)
-
申請(qǐng)回稿延期一個(gè)月，編輯同意了。但系統(tǒng)上的時(shí)間沒變，給編輯又寫郵件了，沒回復(fù)
已經(jīng)有4人回復(fù)
» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:
- vasp5.2計(jì)算光學(xué)性質(zhì)
已經(jīng)有22人回復(fù)
- Guassian和VASP計(jì)算過渡態(tài)的原理和算法上差別在哪里？
已經(jīng)有9人回復(fù)
- vasp5.2光學(xué)計(jì)算中怎么加入scissor operation?
已經(jīng)有13人回復(fù)
- vasp5.2 openmpi+intel+mkl編譯，能量正值問題
已經(jīng)有7人回復(fù)
- VASP 5.2.12 以上 可以直接在INCAR中設(shè)置K點(diǎn)
已經(jīng)有9人回復(fù)
- vasp5.2計(jì)算誤差太大
已經(jīng)有11人回復(fù)
- vasp5.2 并行編譯如何修改makefile
已經(jīng)有5人回復(fù)
- 【求助成功】vasp5.2并行安裝不上
已經(jīng)有18人回復(fù)
- 【求助】vasp 5.2中用HSE06計(jì)算不能進(jìn)入主循環(huán)
已經(jīng)有7人回復(fù)
- 【求助】vasp5.2異常退出的問題
已經(jīng)有16人回復(fù)
- 【求助】vasp5.2 在centos linux上的編譯
已經(jīng)有22人回復(fù)
順?biāo)?/a>
金蟲 (小有名氣)
- 1ST強(qiáng)帖: 1
- 應(yīng)助: 4 (幼兒園)
- 金幣: 771.3
- 散金: 383
- 紅花: 7
- 帖子: 211
- 在線: 44小時(shí)
- 蟲號(hào): 822811
- 注冊(cè): 2009-08-05
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
★ ★
gavinliu7390(金幣+2,VIP+0):謝謝回帖！ 11-25 09:55
gavinliu7390(金幣+2,VIP+0):謝謝回帖！ 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 ?? on 2009-11-24 at 17:32 ] |
2樓2009-11-24 17:26:06
3樓2009-11-24 19:07:59
ice_rain
鐵桿木蟲 (正式寫手)
- 應(yīng)助: 34 (小學(xué)生)
- 貴賓: 0.871
- 金幣: 5590.5
- 散金: 60
- 紅花: 6
- 帖子: 848
- 在線: 963.6小時(shí)
- 蟲號(hào): 283377
- 注冊(cè): 2006-10-08
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
4樓2009-11-24 19:59:15
liangab_234620
木蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 1341.2
- 紅花: 2
- 帖子: 131
- 在線: 145.5小時(shí)
- 蟲號(hào): 461188
- 注冊(cè): 2007-11-18
- 性別: GG
- 專業(yè): 金屬材料的力學(xué)行為
5樓2009-11-25 11:09:35
6樓2009-11-26 16:38:35
順?biāo)?/a>
金蟲 (小有名氣)
- 1ST強(qiáng)帖: 1
- 應(yīng)助: 4 (幼兒園)
- 金幣: 771.3
- 散金: 383
- 紅花: 7
- 帖子: 211
- 在線: 44小時(shí)
- 蟲號(hào): 822811
- 注冊(cè): 2009-08-05
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
7樓2010-10-03 09:54:35
輕風(fēng)龍騎士
新蟲 (初入文壇)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 393.8
- 帖子: 46
- 在線: 48小時(shí)
- 蟲號(hào): 947650
- 注冊(cè): 2010-01-24
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
8樓2010-11-14 11:57:19
techfan
鐵蟲 (小有名氣)
- 應(yīng)助: 3 (幼兒園)
- 金幣: 31.4
- 帖子: 165
- 在線: 61.5小時(shí)
- 蟲號(hào): 779793
- 注冊(cè): 2009-05-26
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
9樓2012-02-17 15:27:01
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 順?biāo)?/a> 的主題更新
| 9 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 求調(diào)劑 +3 | 暗涌afhb 2026-03-16 | 3/150 |
|
|---|---|---|---|---|
|
|
[考研] 0703化學(xué)調(diào)劑 ，六級(jí)已過，有科研經(jīng)歷 +12 | 曦熙兮 2026-03-15 | 12/600 |
|
|
[考研] 288求調(diào)劑，一志愿華南理工大學(xué)071005 +5 | ioodiiij 2026-03-17 | 5/250 |
|
|
|
[考研] 復(fù)試調(diào)劑 +4 | z1z2z3879 2026-03-14 | 6/300 |
|
|
|
[考研] 0703化學(xué)調(diào)劑 +4 | 18889395102 2026-03-18 | 4/200 |
|
|
|
[考研] 085601材料工程專碩求調(diào)劑 +10 | 慕寒mio 2026-03-16 | 10/500 |
|
|
|
[考研] 346求調(diào)劑[0856] +3 | WayneLim327 2026-03-16 | 6/300 |
|
|
|
[考研] 一志愿985，本科211，0817化學(xué)工程與技術(shù)319求調(diào)劑 +10 | Liwangman 2026-03-15 | 10/500 |
|
|
|
[考研] 330求調(diào)劑 +3 | 小材化本科 2026-03-18 | 3/150 |
|
|
|
[考研] 265求調(diào)劑 +3 | 梁梁校校 2026-03-17 | 3/150 |
|
|
|
[考研] 277調(diào)劑 +5 | 自由煎餅果子 2026-03-16 | 6/300 |
|
|
|
[考研] 268求調(diào)劑 +8 | 一定有學(xué)上- 2026-03-14 | 9/450 |
|
|
|
[考研] 301求調(diào)劑 +4 | A_JiXing 2026-03-16 | 4/200 |
|
|
|
[考研] 326求調(diào)劑 +5 | 上岸的小葡 2026-03-15 | 6/300 |
|
|
|
[考研] 一志愿蘇州大學(xué)材料工程（085601）專碩有科研經(jīng)歷三項(xiàng)國(guó)獎(jiǎng)兩個(gè)實(shí)用型專利一項(xiàng)省級(jí)立項(xiàng) +6 | 大火山小火山 2026-03-16 | 8/400 |
|
|
|
[考研]
 11408 一志愿西電，277分求調(diào)劑
+3
|
zhouzhen654 2026-03-16 | 3/150 |
|
|
|
[考研] 277材料科學(xué)與工程080500求調(diào)劑 +3 | 自由煎餅果子 2026-03-16 | 3/150 |
|
|
|
[考研] 本科南京大學(xué)一志愿川大藥學(xué)327 +3 | 麥田耕者 2026-03-14 | 3/150 |
|
|
|
[考研] 一志愿哈工大材料324分求調(diào)劑 +5 | 閆旭東 2026-03-14 | 5/250 |
|
|
|
[碩博家園] 085600 260分求調(diào)劑 +3 | 天空還下雨么 2026-03-13 | 5/250 |
|