 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 1115 | 回復(fù): 3 | ||
| 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 | ||
趙奇一新蟲(chóng) (小有名氣)
|
[求助]
模仿他人求結(jié)構(gòu)nscf時(shí)出錯(cuò)，求解答
|
|
|
在論壇中看到其他朋友的輸入文件想進(jìn)行模仿，出現(xiàn)問(wèn)題。我的輸入文件為: &control calculation='nscf' prefix='C', pseudo_dir = './', outdir='./' / &system ibrav=14, celldm(1) =9.498009, celldm(2) =1.0, celldm(3) =1.9383, celldm(4) =0.0, celldm(5) =0.0, celldm(6) =-0.5, nat= 18, ntyp= 1, ecutwfc = 25.0, ecutrho = 300, nbnd=8, occupations='tetrahedra' / &electrons conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES C 12.0 C.pz-rrkjus.UPF ATOMIC_POSITIONS C 0.0000000000000000 0.0000000000000000 0.2499999999999999 C 0.1111111111111111 0.2222222222222220 0.2500000000000000 C 0.3333333333333333 0.0000000000000000 0.2500000000000000 C 0.4444444444444444 0.2222222222222220 0.2500000000000000 C 0.6666666666666666 0.0000000000000000 0.2500000000000000 C 0.7777777777777778 0.2222222222222221 0.2500000000000000 C 0.0000000000000000 0.3333333333333333 0.2500000000000000 C 0.1111111111111111 0.5555555555555554 0.2500000000000000 C 0.3333333333333333 0.3333333333333333 0.2500000000000000 C 0.4444444444444444 0.5555555555555555 0.2500000000000000 C 0.6666666666666666 0.3333333333333333 0.2500000000000000 C 0.7777777777777778 0.5555555555555555 0.2499999999999999 C 0.0000000000000000 0.6666666666666666 0.2500000000000000 C 0.1111111111111111 0.8888888888888887 0.2500000000000000 C 0.3333333333333333 0.6666666666666666 0.2500000000000000 C 0.4444444444444444 0.8888888888888887 0.2499999999999999 C 0.6666666666666666 0.6666666666666666 0.2499999999999999 C 0.7777777777777778 0.8888888888888887 0.2499999999999999 K_POINTS {automatic} 12 12 12 0 0 0 命令終端顯示stop1，同時(shí)輸出文件為: Program PWSCF v.5.1.2 starts on 9Jul2015 at 19:28: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./C.save/ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine pw_readfile (1): error opening xml data file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 求解答，感激不盡... |
回復(fù)此樓» 猜你喜歡
291求調(diào)劑
已經(jīng)有6人回復(fù)
-
315分求調(diào)劑
已經(jīng)有6人回復(fù)
-
277跪求調(diào)劑
已經(jīng)有8人回復(fù)
-
295求調(diào)劑
已經(jīng)有5人回復(fù)
-
295材料工程專碩求調(diào)劑
已經(jīng)有3人回復(fù)
-
085701環(huán)境工程求調(diào)劑
已經(jīng)有5人回復(fù)
-
083000學(xué)碩274求調(diào)劑
已經(jīng)有4人回復(fù)
-
275求調(diào)劑
已經(jīng)有8人回復(fù)
-
一志愿211院校 344分 東北農(nóng)業(yè)大學(xué)生物學(xué)學(xué)碩，求調(diào)劑
已經(jīng)有8人回復(fù)
-
085602 307分 求調(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:
- 學(xué)習(xí)PWSCF(一)：能帶計(jì)算步驟與討論
已經(jīng)有28人回復(fù)
KalaShayminS
鐵桿木蟲(chóng) (著名寫(xiě)手)
- 應(yīng)助: 432 (碩士)
- 金幣: 6174.2
- 紅花: 56
- 帖子: 1088
- 在線: 379小時(shí)
- 蟲(chóng)號(hào): 2408111
- 注冊(cè): 2013-04-08
4樓2015-07-09 20:01:26
KalaShayminS
鐵桿木蟲(chóng) (著名寫(xiě)手)
- 應(yīng)助: 432 (碩士)
- 金幣: 6174.2
- 紅花: 56
- 帖子: 1088
- 在線: 379小時(shí)
- 蟲(chóng)號(hào): 2408111
- 注冊(cè): 2013-04-08
2樓2015-07-09 19:42:13
趙奇一
新蟲(chóng) (小有名氣)
- 應(yīng)助: 1 (幼兒園)
- 金幣: 1311
- 帖子: 172
- 在線: 187.9小時(shí)
- 蟲(chóng)號(hào): 2798451
- 注冊(cè): 2013-11-13
- 性別: GG
- 專業(yè): 粒子物理學(xué)和場(chǎng)論
3樓2015-07-09 19:53:38
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 295求調(diào)劑 +4 | 1428151015 2026-03-27 | 5/250 |
|
|---|---|---|---|---|
|
|
[考研] 286求調(diào)劑 +8 | PolarBear11 2026-03-26 | 8/400 |
|
|
|
[考研] 340求調(diào)劑 +4 | jhx777 2026-03-27 | 4/200 |
|
|
|
[考研] 22408 359分調(diào)劑 +3 | Qshers 2026-03-27 | 3/150 |
|
|
|
[考研]
材料學(xué)碩，求調(diào)劑
 6+5
|
糖葫蘆888ll 2026-03-22 | 10/500 |
|
|
|
[考研] 求調(diào)劑 一志愿 本科 北科大 化學(xué) 343 +6 | 13831862839 2026-03-24 | 7/350 |
|
|
|
[考研] 333求調(diào)劑 +6 | wfh030413@ 2026-03-23 | 6/300 |
|
|
|
[考研] 321求調(diào)劑 +5 | 材料cailiao 2026-03-21 | 5/250 |
|
|
[考研] 生物學(xué)學(xué)碩，一志愿湖南大學(xué)，初試成績(jī)338 +4 | YYYYYNNNNN 2026-03-26 | 4/200 |
|
|
|
[考研] 297求調(diào)劑 +6 | 田洪有 2026-03-26 | 6/300 |
|
|
|
[考研] 0856求調(diào)劑 +8 | zhn03 2026-03-25 | 9/450 |
|
|
|
[考研] 299求調(diào)劑 +4 | 15188958825 2026-03-25 | 4/200 |
|
|
|
[考研] 292求調(diào)劑 +4 | 鵝鵝鵝額額額額?/a> 2026-03-24 | 4/200 |
|
|
|
[考研] 求調(diào)劑一志愿武漢理工大學(xué)材料工程（085601） +5 | WW.' 2026-03-23 | 7/350 |
|
|
|
[考研] 一志愿河北工業(yè)大學(xué)0817化工278分求調(diào)劑 +7 | jhybd 2026-03-23 | 12/600 |
|
|
|
[考研] 一志愿國(guó)科過(guò)程所081700，274求調(diào)劑 +3 | 三水研0水立方 2026-03-23 | 3/150 |
|
|
|
[考研] 接收2026碩士調(diào)劑(學(xué)碩+專碩) +4 | allen-yin 2026-03-23 | 6/300 |
|
|
|
[考研] 石河子大學(xué)（211、雙一流）碩博研究生長(zhǎng)期招生公告 +3 | 李子目 2026-03-22 | 3/150 |
|
|
|
[考研] 308求調(diào)劑 +3 | 墨墨漠 2026-03-21 | 3/150 |
|
|
|
[考研] 求調(diào)劑 +4 | 要好好無(wú)聊 2026-03-21 | 4/200 |
|