24小時(shí)熱門版塊排行榜

返回列表

liang7035

金蟲 (正式寫手)

應(yīng)助: 0 (幼兒園)
金幣: 112.6
帖子: 451
在線: 76.5小時(shí)
蟲號(hào): 892897

[交流] 【求助】單個(gè)氧原子的能量E出現(xiàn)問(wèn)題，請(qǐng)高手指教！

要計(jì)算單個(gè)氧原子的能量E，有高手提出建議：”在你原來(lái)的計(jì)算條件下，建一個(gè)10*10*10Angstrom的盒子，里面放一個(gè)原子，計(jì)算energy，就出來(lái)了“ 我建好晶胞了，計(jì)算總是失敗,出現(xiàn)的情況如下：

*Warning* max. SCF cycles performed but system has not reached the groundstate.

Current total energy, E    =  -429.2069682116    eV
Current free energy (E-TS)  =  -429.3123849790    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)    =  -429.2596765953    eV

  ****************************************************************************
  Warning: electronic minimisation did not converge when finding ground state.
  ****************************************************************************
  Writing checkpoint file...

Writing model to 3D_Atomistic.check
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
MPI Application rank 1 exited before MPI_Finalize() with status 1
除了是循環(huán)次數(shù)不夠，還有什么原因啊，我設(shè)置是1000次，請(qǐng)高手給分析一下

[考研] 0854可跨調(diào)劑，一作一項(xiàng)核心論文五項(xiàng)專利，省、國(guó)級(jí)證書40+數(shù)一英一287 +8	小李0854 2026-03-16	8/400	2026-03-18 14:35 by 搏擊518
[考研] 298-一志愿中國(guó)農(nóng)業(yè)大學(xué)-求調(diào)劑 +7	手機(jī)用戶 2026-03-17	7/350	2026-03-18 14:34 by vgtyfty
[考研] 281求調(diào)劑（0805） +5	煙汐憶海 2026-03-16	13/650	2026-03-18 14:30 by stone_128
[考研] 0703化學(xué)求調(diào)劑總分331 +3	ZY-05 2026-03-13	3/150	2026-03-18 10:58 by macy2011
[考研] 268求調(diào)劑 +8	一定有學(xué)上- 2026-03-14	9/450	2026-03-17 17:47 by laoshidan
[考研] 332求調(diào)劑 +6	Zz版 2026-03-13	6/300	2026-03-17 17:03 by ruiyingmiao
[考研] 材料工程專碩274一志愿211求調(diào)劑 +6	薛云鵬 2026-03-15	6/300	2026-03-17 11:05 by 學(xué)員h26Tkc
[考研] 275求調(diào)劑 +4	太陽(yáng)花天天開心 2026-03-16	4/200	2026-03-17 10:53 by 功夫瘋狂
[考研] 326求調(diào)劑 +4	諾貝爾化學(xué)獎(jiǎng)覬?/a> 2026-03-15	7/350	2026-03-16 17:11 by 諾貝爾化學(xué)獎(jiǎng)覬?/a>
[考研] 304求調(diào)劑 +5	素年祭語(yǔ) 2026-03-15	5/250	2026-03-16 17:00 by 我的船我的海
[考研] 321求調(diào)劑 +5	大米飯！ 2026-03-15	5/250	2026-03-16 16:33 by houyaoxu
[考研] 0703化學(xué)調(diào)劑，求各位老師收留 +8	秋有木北 2026-03-14	8/400	2026-03-16 15:21 by 哦哦123
[考研] 機(jī)械專碩調(diào)劑 +3	笨笨兔子 2026-03-12	3/150	2026-03-15 20:02 by 栗子粥?
[考研] 289求調(diào)劑 +4	這么名字咋樣 2026-03-14	6/300	2026-03-14 18:58 by userper
[考研] 265求調(diào)劑 +4	威化餅07 2026-03-12	4/200	2026-03-14 17:23 by userper
[考研] 材料080500調(diào)劑求收留 +3	一顆meteor 2026-03-13	3/150	2026-03-14 10:54 by peike
[碩博家園] 085600 260分求調(diào)劑 +3	天空還下雨么 2026-03-13	5/250	2026-03-13 18:46 by 天空還下雨么
[考研] 求調(diào)劑 +7	18880831720 2026-03-11	7/350	2026-03-13 16:10 by JourneyLucky
[考研] 277求調(diào)劑 +4	anchor17 2026-03-12	4/200	2026-03-13 11:15 by 白夜悠長(zhǎng)
[考研] 270求調(diào)劑 085600材料與化工專碩 +3	YXCT 2026-03-11	3/150	2026-03-13 10:13 by houyaoxu

24小時(shí)熱門版塊排行榜

[交流] 【求助】單個(gè)氧原子的能量E出現(xiàn)問(wèn)題，請(qǐng)高手指教！

» 收錄本帖的淘帖專輯推薦

» 猜你喜歡

» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:

» 搶金幣啦！回帖就可以得到: 查看全部散金貼

[交流] 【求助】單個(gè)氧原子的能量E出現(xiàn)問(wèn)題，請(qǐng)高手指教！

» 搶金幣啦！回帖就可以得到:

查看全部散金貼