 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 1835 | 回復(fù): 11 | ||||
| 【獎(jiǎng)勵(lì)】 本帖被評(píng)價(jià)9次，作者lz830617增加金幣 7 個(gè) | ||||
| 當(dāng)前只顯示滿足指定條件的回帖，點(diǎn)擊這里查看本話題的所有回帖 | ||||
[資源]
最新版ELK3.0.4軟件包
|
||||
|
新版本簡(jiǎn)介： elk-3.0.4 The main new feature of this version is real-time evolution in solids. This has been the PhD work of Kevin Krieger for the past three years. It is very much an experimental feature and thus not suitable for production work just yet. David Ernsting and Stephen Dugdale also added electron momentum density plots which may be compared to Compton profiles. This is also experimental and should not be used for production work. Several bug fixes have been made, and the code should be generally faster and more stable than the previous release. 新特征 -real-time propagation for solids now available thanks to the considerable efforts of Kevin Krieger over the past three years; see the example 'Ni-laser-pulse'; this feature is highly experimental -1D, 2D and 3D integrated electron momentum density (EMD) plots now available thanks to David Ernsting and Stephen Dugdale; these plots can be compared directly to Compton scattering profiles; see the examples 'Li-Compton' and 'Ni-Compton'; still experimental -electron-phonon coupling has now been fixed and is also available for linear-response phonons -large number of optimizations made throughout code -code is more memory efficient in many areas -Arkardy Davydov found a bug in OpenMP nested parallelism for BSE which has now been fixed -fixed bug in magnetic anisotropy energy (MAE) calculation found by José A. Flores Livas -added option for automatically converting species from APW+l.o. to LAPW; see option 'nxapwlo' in manual -greatly improved unit cell optimisation algorithm; now should be very stable; see example 'Ge-lattice-opt' -Markus Meinert updated his 'blocks2columns.py' python code which should now work correctly with EPSILON_xx.OUT files -modified the 'highq' defaults thanks to testest performed by Don Hamann described here -full charge and spin response function can be written to file using task=331 -supercell phonons calculation now work with MPI -removed use of OpenMP ATOMIC directive because of bug in ifort version 11 |
回復(fù)此樓» 本帖附件資源列表
-
歡迎監(jiān)督和反饋：小木蟲僅提供交流平臺(tái)，不對(duì)該內(nèi)容負(fù)責(zé)。
本內(nèi)容由用戶自主發(fā)布，如果其內(nèi)容涉及到知識(shí)產(chǎn)權(quán)問題，其責(zé)任在于用戶本人，如對(duì)版權(quán)有異議，請(qǐng)聯(lián)系郵箱：xiaomuchong@tal.com - 附件 1 : elk-3.0.4.tgz
2015-02-16 23:51:49, 2.02 M
» 收錄本帖的淘帖專輯推薦
 精華網(wǎng)帖收集 | 實(shí)驗(yàn)事故---要命呀 |
» 猜你喜歡
307分求調(diào)劑
已經(jīng)有12人回復(fù)
-
0817化工學(xué)碩調(diào)劑
已經(jīng)有9人回復(fù)
-
319求調(diào)劑
已經(jīng)有6人回復(fù)
-
320分，材料與化工專業(yè)，求調(diào)劑
已經(jīng)有16人回復(fù)
-
316求調(diào)劑
已經(jīng)有10人回復(fù)
-
291求調(diào)劑
已經(jīng)有19人回復(fù)
-
353求調(diào)劑
已經(jīng)有4人回復(fù)
-
08生物與醫(yī)藥專碩初試346找調(diào)劑
已經(jīng)有4人回復(fù)
-
337求調(diào)劑
已經(jīng)有9人回復(fù)
-
生物與醫(yī)藥考研調(diào)劑
已經(jīng)有5人回復(fù)
» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:
- elk3.0.4計(jì)算報(bào)錯(cuò)求出
已經(jīng)有0人回復(fù)
11樓2017-05-18 12:01:22
12樓2017-05-19 19:35:46
簡(jiǎn)單回復(fù)
2016-09-06 21:25
回復(fù)
五星好評(píng) 頂一下，感謝分享！
cs1232922樓
2015-02-19 10:31
回復(fù)
五星好評(píng) 頂一下，感謝分享！
Toapollo4樓
2015-03-07 22:03
回復(fù)
三星好評(píng) 頂一下，感謝分享！
awmc20083樓
2015-02-19 20:17
回復(fù)
五星好評(píng) 頂一下，感謝分享！
lwk2058樓
2016-09-07 07:41
回復(fù)
五星好評(píng) 頂一下，感謝分享！
2016-05-25 05:39
回復(fù)
五星好評(píng) 頂一下，感謝分享！
physxu10樓
2017-01-12 11:04
回復(fù)
五星好評(píng) 頂一下，感謝分享！
2015-06-23 09:35
回復(fù)
五星好評(píng) 頂一下，感謝分享！
凱旋10299樓
2016-12-15 22:22
回復(fù)
五星好評(píng) 頂一下，感謝分享！
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 324分 085600材料與化工 +17 | 呆鵝oor 2026-03-27 | 17/850 |
|
|---|---|---|---|---|
|
|
[考研] 342求調(diào)劑 +10 | Mary Keen 2026-03-28 | 11/550 |
|
|
[考研] 材料專業(yè)調(diào)劑 +5 | 啦啦啦哭 2026-03-31 | 6/300 |
|
|
|
[考研]
 一志愿廈門大學(xué)化學(xué)學(xué)碩307求調(diào)劑
+11
|
y7czhao 2026-03-26 | 11/550 |
|
|
|
[考研] 調(diào)劑 +3 | 好好讀書。 2026-04-01 | 5/250 |
|
|
|
[考研] 英一數(shù)二生物信息學(xué)287分，本科生物科學(xué)，求調(diào)劑 +3 | 碧水xyz 2026-03-29 | 4/200 |
|
|
|
[考研] 調(diào)劑 +5 | 好好讀書。 2026-03-28 | 7/350 |
|
|
|
[考研] 311求調(diào)劑一志愿合肥工業(yè)大學(xué) +14 | 秋二十二 2026-03-30 | 14/700 |
|
|
|
[考研] 0855機(jī)械初試280求調(diào)劑 +3 | kazenotori 2026-03-31 | 3/150 |
|
|
|
[考研] 一志愿武理材料工程302調(diào)劑環(huán)化或化工 +15 | Doleres 2026-03-31 | 16/800 |
|
|
|
[考研] 0856調(diào)劑 +7 | 曲聽筠 2026-03-30 | 7/350 |
|
|
|
[考研] 299求調(diào)劑 +8 | 嗯嗯嗯嗯2 2026-03-27 | 8/400 |
|
|
|
[考研] 346求調(diào)劑 一志愿070303有機(jī)化學(xué) +11 | 蘿卜燉青菜 2026-03-28 | 12/600 |
|
|
|
[考研] 江蘇蘇北高校誠(chéng)邀調(diào)劑同學(xué) +3 | zzll406 2026-03-31 | 3/150 |
|
|
|
[考研] 一志愿浙江大學(xué)工科動(dòng)力工程370,數(shù)一121,專業(yè)課135，現(xiàn)在能去哪里 +3 | 080700調(diào)劑 2026-03-30 | 4/200 |
|
|
|
[考研] 085600材料與化工329分求調(diào)劑 +5 | 這是有太陽哇 2026-03-25 | 5/250 |
|
|
|
[考研] 一志愿中南大學(xué)化學(xué)0703總分337求調(diào)劑 +6 | niko- 2026-03-27 | 6/300 |
|
|
|
[考研] 求調(diào)劑 +7 | 爭(zhēng)取九點(diǎn)睡 2026-03-28 | 8/400 |
|
|
|
[考研] 0856調(diào)劑 +5 | 求求讓我有書讀?/a> 2026-03-26 | 6/300 |
|
|
|
[考研] 考研調(diào)劑 +9 | 小蠟新筆 2026-03-26 | 9/450 |
|