 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 查看: 2963 | 回復(fù): 18 | ||
[求助]
求助，高斯總出現(xiàn)問題，頭要炸了！ 已有2人參與
|
||
|
這是我的全部金幣了。。求幫忙。。 錯誤： 1.The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 15 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. >>>>>>>>>> Convergence criterion not met. SCF Done: E(RB3LYP) = -2536.58688553 A.U. after 129 cycles Convg = 0.2669D-05 -V/T = 2.0161 Convergence failure -- run terminated. Error termination via Lnk1e in /home/g09/g09/l502.exe at Sun May 14 13:08:34 2017. Job cpu time: 3 days 8 hours 33 minutes 42.5 seconds. File lengths (MBytes): RWF= 726 Int= 0 D2E= 0 Chk= 22 Scr= 另外大神們說的SCF=QC在哪里設(shè)置？是在服務(wù)器里面設(shè)置嗎？ 2.The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 4 forward-backward iterations EnCoef did 14 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 15 forward-backward iterations EnCoef did 15 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 6 forward-backward iterations Restarting incremental Fock formation. Restarting incremental Fock formation. Density matrix is not changing but DIIS error= 2.25D-06 CofLast= 1.61D-02. Density matrix is not changing but DIIS error= 2.25D-06 CofLast=-1.11D-02. Restarting incremental Fock formation. Density matrix is not changing but DIIS error= 2.17D-06 CofLast= 8.56D-03. Density matrix is not changing but DIIS error= 2.18D-06 CofLast= 2.66D-03. Density matrix is not changing but DIIS error= 2.18D-06 CofLast= 1.27D-03. Restarting incremental Fock formation. Density matrix is not changing but DIIS error= 2.35D-06 CofLast=-3.69D-03. 這個DIIS error怎么解決，求助各位大神！  |
回復(fù)此樓» 猜你喜歡
PbS量子點(diǎn)紫外吸收
已經(jīng)有0人回復(fù)
-
比利時魯汶大學(xué)與國家留學(xué)基金委共同資助博士研究生CSC-KU Leuven PhD Scholarship
已經(jīng)有0人回復(fù)
-
物理化學(xué)論文潤色/翻譯怎么收費(fèi)?
已經(jīng)有76人回復(fù)
-
請問四氫呋喃溶解的聚合物用甲醇沉淀時，如何使沉淀過程加速？
已經(jīng)有2人回復(fù)
-
半透性容器進(jìn)行高濕或者低濕研究
已經(jīng)有0人回復(fù)
-
倫敦大學(xué)學(xué)院Benjamin Moss博士招收人工智能、原位光譜、催化相關(guān)26年博士生
已經(jīng)有11人回復(fù)
-
Chemical Bonding at Surfaces and Interfaces,最經(jīng)典的一本表面上化學(xué)相互作用教材
已經(jīng)有0人回復(fù)
-
中國科學(xué)院成都山地災(zāi)害與環(huán)境研究所2026年特別研究助理（博士后）招聘啟事
已經(jīng)有0人回復(fù)
-
誠邀有志之士加入江蘇大學(xué)環(huán)境學(xué)院合成生物學(xué)課題組！(長期接收學(xué)碩專碩、碩博連讀)
已經(jīng)有16人回復(fù)
-
一志愿南大理論與計(jì)算化學(xué)方向（070300）342分，求調(diào)劑
已經(jīng)有1人回復(fù)
-
歡迎化學(xué)、化工、物理、材料、或計(jì)算機(jī)背景的考研咨詢
已經(jīng)有0人回復(fù)
伽德羅楠
5樓2017-05-15 18:06:02
10樓2017-05-15 19:26:27
2樓2017-05-15 16:08:28
3樓2017-05-15 16:36:04
含能材料
專家顧問 (著名寫手)
- 應(yīng)助: 90 (初中生)
- 貴賓: 0.028
- 金幣: 11536
- 散金: 3669
- 紅花: 35
- 帖子: 1203
- 在線: 285.3小時
- 蟲號: 2709534
- 注冊: 2013-10-09
- 性別: MM
- 專業(yè): 理論和計(jì)算化學(xué)
- 管轄: 計(jì)算模擬區(qū)
4樓2017-05-15 17:45:15
6樓2017-05-15 19:09:24
7樓2017-05-15 19:10:40
8樓2017-05-15 19:17:29
9樓2017-05-15 19:20:17
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 伽德羅楠 的主題更新
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 環(huán)境學(xué)碩288求調(diào)劑 +8 | 皮皮皮123456 2026-03-22 | 8/400 |
|
|---|---|---|---|---|
|
[考研] 341求調(diào)劑(一志愿湖南大學(xué)070300) +5 | 番茄頭--- 2026-03-22 | 6/300 |
|
|
|
[考研] 材料專碩找調(diào)劑 +3 | 哈哈哈吼吼吼哈 2026-03-23 | 3/150 |
|
|
|
[考研]
 0854 考研調(diào)劑 招生了！AI 方向
+4
|
pk3725069 2026-03-19 | 16/800 |
|
|
|
[考研] 384求調(diào)劑 +3 | 子系博 2026-03-22 | 6/300 |
|
|
|
[考研] 333求調(diào)劑 +3 | ALULU4408 2026-03-23 | 3/150 |
|
|
|
[考研] 工科0856求調(diào)劑 +5 | 沐析汀汀 2026-03-21 | 5/250 |
|
|
|
[考研] 298求調(diào)劑 +8 | 上岸6666@ 2026-03-20 | 8/400 |
|
|
|
[考研] 289材料與化工（085600）B區(qū)求調(diào)劑 +3 | 這么名字咋樣 2026-03-22 | 4/200 |
|
|
|
[考研] 324求調(diào)劑 +6 | lucky呀呀呀鴨 2026-03-20 | 6/300 |
|
|
|
[考研] 生物學(xué)調(diào)劑 +5 | Surekei 2026-03-21 | 5/250 |
|
|
|
[考研] 廣西大學(xué)材料導(dǎo)師推薦 +3 | 夏夏夏小正 2026-03-17 | 5/250 |
|
|
|
[考研] 考研調(diào)劑 +3 | 呼呼？~+123456 2026-03-21 | 3/150 |
|
|
|
[考研] 297求調(diào)劑 +3 | 喜歡還是不甘心 2026-03-20 | 3/150 |
|
|
|
[考研] 299求調(diào)劑 +6 | △小透明* 2026-03-17 | 6/300 |
|
|
|
[考研] 華東師范大學(xué)-071000生物學(xué)-293分-求調(diào)劑 +3 | 研究生何瑤明 2026-03-18 | 3/150 |
|
|
|
[考研] 一志愿南理工085701環(huán)境302求調(diào)劑院校 +3 | 葵梓衛(wèi)隊(duì) 2026-03-20 | 3/150 |
|
|
|
[考研] 招收調(diào)劑碩士 +4 | lidianxing 2026-03-19 | 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] 一志愿福大288有機(jī)化學(xué)，求調(diào)劑 +3 | 小木蟲200408204 2026-03-18 | 3/150 |
|