 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 9 | 1/1 | 返回列表 |
| 查看: 2639 | 回復(fù): 8 | |||
順?biāo)?/a>金蟲(chóng) (小有名氣)
|
[交流]
【求助】誰(shuí)用過(guò)vasp 5.2？5.2和4.6的差別在哪里？ 已有3人參與
|
|
誰(shuí)用過(guò)vasp 5.2？5.2和4.6的差別在哪里？謝謝！ 1、4.6的贗勢(shì)庫(kù)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(wèn)題！！ 感謝回帖的諸位��！  |
回復(fù)此樓» 猜你喜歡
材料080500調(diào)劑求收留
已經(jīng)有7人回復(fù)
-
一志愿南昌大學(xué)，327分，材料與化工085600
已經(jīng)有6人回復(fù)
-
環(huán)境工程調(diào)劑
已經(jīng)有9人回復(fù)
-
工科材料085601 279求調(diào)劑
已經(jīng)有9人回復(fù)
-
287求調(diào)劑
已經(jīng)有5人回復(fù)
-
22408 344分 求調(diào)劑 一志愿 華電計(jì)算機(jī)技術(shù)
已經(jīng)有3人回復(fù)
-
289求調(diào)劑
已經(jīng)有3人回復(fù)
-
317求調(diào)劑
已經(jīng)有10人回復(fù)
-
廣西大學(xué)家禽遺傳育種課題組2026年碩士招生（接收計(jì)算機(jī)專(zhuān)業(yè)調(diào)劑）
已經(jīng)有3人回復(fù)
-
學(xué)校已經(jīng)提交到NSFC，還能修改嗎？
已經(jīng)有8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(guò)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(wèn)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(wèn)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(chóng) (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(xiàn): 44小時(shí)
- 蟲(chóng)號(hào): 822811
- 注冊(cè): 2009-08-05
- 專(zhuān)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
★ ★
aylayl08(金幣+2,VIP+0):謝謝專(zhuān)家指點(diǎn) 11-24 19:11
aylayl08(金幣+2,VIP+0):謝謝專(zhuān)家指點(diǎn) 11-24 19:11
|
4.6的贗勢(shì)5.2還能用， 并且很多贗勢(shì)5.2并沒(méi)有太大的更新。 光學(xué)性質(zhì)就我所知只能算介電常數(shù)，不能算躍遷矩陣，吸收反射譜，并且介電常數(shù)感覺(jué)是已經(jīng)做過(guò)修正的，希望有做過(guò)的人一起討論。 速度方面確實(shí)快了，我的機(jī)子做汞算例的話(huà)，4.6，約160s，5.2，約145s�？梢怨┠阕飨聟⒖�。 GW和HF我沒(méi)用過(guò)。 |
3樓2009-11-24 19:07:59
ice_rain
鐵桿木蟲(chóng) (正式寫(xiě)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(xiàn): 963.6小時(shí)
- 蟲(chóng)號(hào): 283377
- 注冊(cè): 2006-10-08
- 專(zhuān)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(chóng) (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 1341.2
- 紅花: 2
- 帖子: 131
- 在線(xiàn): 145.5小時(shí)
- 蟲(chóng)號(hào): 461188
- 注冊(cè): 2007-11-18
- 性別: GG
- 專(zhuān)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(chóng) (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(xiàn): 44小時(shí)
- 蟲(chóng)號(hào): 822811
- 注冊(cè): 2009-08-05
- 專(zhuān)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(chóng) (初入文壇)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 393.8
- 帖子: 46
- 在線(xiàn): 48小時(shí)
- 蟲(chóng)號(hào): 947650
- 注冊(cè): 2010-01-24
- 性別: GG
- 專(zhuān)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(chóng) (小有名氣)
- 應(yīng)助: 3 (幼兒園)
- 金幣: 31.4
- 帖子: 165
- 在線(xiàn): 61.5小時(shí)
- 蟲(chóng)號(hào): 779793
- 注冊(cè): 2009-05-26
- 性別: GG
- 專(zhuān)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] 22408 344分 求調(diào)劑 一志愿 華電計(jì)算機(jī)技術(shù) +3 | solanXXX 2026-03-20 | 3/150 |
|
|---|---|---|---|---|
|
|
[考研] 289求調(diào)劑 +3 | 懷瑾握瑜l 2026-03-20 | 3/150 |
|
|
[考研] 招收調(diào)劑碩士 +4 | lidianxing 2026-03-19 | 12/600 |
|
|
|
[考研] 一志愿中國(guó)海洋大學(xué)，生物學(xué)，301分，求調(diào)劑 +5 | 1孫悟空 2026-03-17 | 6/300 |
|
|
|
[考研]
 320求調(diào)劑0856
+3
|
不想起名字112 2026-03-19 | 3/150 |
|
|
|
[考研] 梁成偉老師課題組歡迎你的加入 +9 | 一鴨鴨喲 2026-03-14 | 11/550 |
|
|
|
[考研] 286求調(diào)劑 +6 | lemonzzn 2026-03-16 | 10/500 |
|
|
|
[考研] 0703化學(xué)調(diào)劑 +5 | pupcoco 2026-03-17 | 8/400 |
|
|
|
[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] 328求調(diào)劑，英語(yǔ)六級(jí)551，有科研經(jīng)歷 +3 | 生物工程調(diào)劑 2026-03-17 | 7/350 |
|
|
|
[考研] 08工科 320總分 求調(diào)劑 +5 | 梨花珞晚風(fēng) 2026-03-17 | 5/250 |
|
|
|
[考研] 311求調(diào)劑 +6 | 26研0 2026-03-15 | 6/300 |
|
|
|
[考研]
0854，計(jì)算機(jī)類(lèi)招收調(diào)劑
+3
|
胡辣湯放糖 2026-03-15 | 6/300 |
|
|
|
[考研] 301求調(diào)劑 +9 | yy要上岸呀 2026-03-17 | 9/450 |
|
|
|
[碩博家園] 湖北工業(yè)大學(xué) 生命科學(xué)與健康學(xué)院-課題組招收2026級(jí)食品/生物方向碩士 +3 | 1喜春8 2026-03-17 | 5/250 |
|
|
|
[考研] 藥學(xué)383 求調(diào)劑 +3 | 藥學(xué)chy 2026-03-15 | 4/200 |
|
|
|
[考研] 0856求調(diào)劑 +3 | 劉夢(mèng)微 2026-03-15 | 3/150 |
|
|
|
[考研] 26考研一志愿中國(guó)石油大學(xué)(華東)305分求調(diào)劑 +3 | 嘉年新程 2026-03-15 | 3/150 |
|
|
|
[考研] 289求調(diào)劑 +4 | 這么名字咋樣 2026-03-14 | 6/300 |
|
|
|
[考研] 復(fù)試調(diào)劑 +3 | 呼呼？~+123456 2026-03-14 | 3/150 |
|