 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 2028 | 回復(fù): 4 | |||
| 當(dāng)前只顯示滿足指定條件的回帖，點擊這里查看本話題的所有回帖 | |||
趙奇一新蟲 (小有名氣)
|
[求助]
修改K點后，計算nscf過程報錯，求解答 已有1人參與
|
||
|
按照教程，對K點進(jìn)行了一定的修改，報錯了。輸入文件如下： &control calculation='nscf' prefix='Si', pseudo_dir = './', outdir='./' / &system ibrav=2, celldm(1) =10.262536, celldm(2) =1.0, celldm(3) =1.0, celldm(4) =0.0, celldm(5) =0.0, celldm(6) =0.0, nat= 8, ntyp= 1, ecutwfc = 25.0, ecutrho = 300, nbnd=60, occupations='tetrahedra' / &electrons conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES Si 28.8600 Si.pz-vbc.UPF ATOMIC_POSITIONS crystal Si 0.0000000000000000 0.0000000000000000 0.0000000000000000 Si 0.0000000000000000 0.5000000000000000 0.5000000000000000 Si 0.5000000000000000 0.0000000000000000 0.5000000000000000 Si 0.5000000000000000 0.5000000000000000 0.0000000000000000 Si 0.7499999999999999 0.2500000000000000 0.7499999999999999 Si 0.2500000000000000 0.2500000000000000 0.2500000000000000 Si 0.2500000000000000 0.7499999999999999 0.7499999999999999 Si 0.7499999999999999 0.7499999999999999 0.2500000000000000 K_POINTS 81 0.500000 0.000000 0.000000 1.00 0.500000 0.025000 0.025000 1.00 0.500000 0.050000 0.050000 1.00 0.500000 0.075000 0.075000 1.00 0.500000 0.100000 0.100000 1.00 0.500000 0.125000 0.125000 1.00 0.500000 0.150000 0.150000 1.00 0.500000 0.175000 0.175000 1.00 0.500000 0.200000 0.200000 1.00 0.500000 0.225000 0.225000 1.00 0.500000 0.250000 0.250000 1.00 0.500000 0.275000 0.275000 1.00 0.500000 0.300000 0.300000 1.00 0.500000 0.325000 0.325000 1.00 0.500000 0.350000 0.350000 1.00 0.500000 0.375000 0.375000 1.00 。。。。。。 輸出文件如下： Program PWSCF v.5.1.2 starts on 19Jul2015 at 14:16:54 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 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: ./Si.save/ Message from routine setup: no reason to have ecutrho>4*ecutwfc Found symmetry operation: I + ( 0.0000 -0.5000 -0.5000) This is a supercell, fractional translations are disabled %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine tetrahedra (1): cannot remap grid on k-point list %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 我輸入的K點是通過教程中的程序得到的。希望大神能給予解答 |
回復(fù)此樓» 收錄本帖的淘帖專輯推薦
 pwscf |
» 猜你喜歡
275求調(diào)劑
已經(jīng)有10人回復(fù)
-
286求調(diào)劑
已經(jīng)有6人回復(fù)
-
083000學(xué)碩274求調(diào)劑
已經(jīng)有5人回復(fù)
-
【求調(diào)劑】085601材料工程專碩 | 總分272 |
已經(jīng)有5人回復(fù)
-
275求調(diào)劑
已經(jīng)有13人回復(fù)
-
0856，材料與化工321分求調(diào)劑
已經(jīng)有8人回復(fù)
-
085701環(huán)境工程，267求調(diào)劑
已經(jīng)有12人回復(fù)
-
320分，材料與化工專業(yè)，求調(diào)劑
已經(jīng)有7人回復(fù)
-
085701環(huán)境工程求調(diào)劑
已經(jīng)有8人回復(fù)
-
295材料工程專碩求調(diào)劑
已經(jīng)有5人回復(fù)
» 本主題相關(guān)價值貼推薦，對您同樣有幫助:
- CH4在MOF-5中的自擴(kuò)散系數(shù)計算
已經(jīng)有29人回復(fù)
- 通信產(chǎn)品輻射發(fā)射超標(biāo)問題的解決
已經(jīng)有0人回復(fù)
趙奇一
新蟲 (小有名氣)
- 應(yīng)助: 1 (幼兒園)
- 金幣: 1311
- 帖子: 172
- 在線: 187.9小時
- 蟲號: 2798451
- 注冊: 2013-11-13
- 性別: GG
- 專業(yè): 粒子物理學(xué)和場論
3樓2015-07-20 00:40:06
KalaShayminS
鐵桿木蟲 (著名寫手)
- 應(yīng)助: 432 (碩士)
- 金幣: 6174.2
- 紅花: 56
- 帖子: 1088
- 在線: 379小時
- 蟲號: 2408111
- 注冊: 2013-04-08
2樓2015-07-19 16:19:51
KalaShayminS
鐵桿木蟲 (著名寫手)
- 應(yīng)助: 432 (碩士)
- 金幣: 6174.2
- 紅花: 56
- 帖子: 1088
- 在線: 379小時
- 蟲號: 2408111
- 注冊: 2013-04-08
4樓2015-07-20 00:49:27
趙奇一
新蟲 (小有名氣)
- 應(yīng)助: 1 (幼兒園)
- 金幣: 1311
- 帖子: 172
- 在線: 187.9小時
- 蟲號: 2798451
- 注冊: 2013-11-13
- 性別: GG
- 專業(yè): 粒子物理學(xué)和場論
5樓2015-07-20 01:48:44
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 083000學(xué)碩274求調(diào)劑 +5 | Li李魚 2026-03-26 | 5/250 |
|
|---|---|---|---|---|
|
|
[考研] 08開頭275求調(diào)劑 +4 | 拉誰不重要 2026-03-26 | 4/200 |
|
|
[考研] 292求調(diào)劑 +4 | 求求了收下我吧?/a> 2026-03-26 | 4/200 |
|
|
|
[考研] 一志愿吉大071010，316分求調(diào)劑 +3 | xgbiknn 2026-03-27 | 3/150 |
|
|
|
[考研] 304求調(diào)劑 +3 | 曼殊2266 2026-03-27 | 3/150 |
|
|
|
[考研] 一志愿陜師大生物學(xué)071000，298分，求調(diào)劑 +5 | SYA！ 2026-03-23 | 5/250 |
|
|
|
[考研] 一志愿北化求調(diào)劑 +3 | Jsman 2026-03-22 | 3/150 |
|
|
|
[考研] 324求調(diào)劑 +4 | wysyjs25 2026-03-21 | 4/200 |
|
|
|
[考研] 【雙一流院校新能源、環(huán)境材料，材料加工與模擬招收大量調(diào)劑】 +4 | Higraduate 2026-03-22 | 8/400 |
|
|
|
[考研] 286求調(diào)劑 +13 | Faune 2026-03-21 | 13/650 |
|
|
|
[考研] 085600 材料與化工 329分求調(diào)劑 +9 | Mr. Z 2026-03-25 | 9/450 |
|
|
|
[考研] 299求調(diào)劑 +4 | 15188958825 2026-03-25 | 4/200 |
|
|
|
[考研] 299求調(diào)劑 +7 | 某某某某位 2026-03-21 | 8/400 |
|
|
|
[考研] 機(jī)械學(xué)碩總分317求調(diào)劑�。。。� +4 | Acaciad 2026-03-25 | 4/200 |
|
|
|
[考研] 0854電子信息求調(diào)劑 +7 | α____ 2026-03-22 | 9/450 |
|
|
|
[考研] 276求調(diào)劑 +3 | YNRYG 2026-03-21 | 4/200 |
|
|
|
[考研] 石河子大學(xué)（211、雙一流）碩博研究生長期招生公告 +3 | 李子目 2026-03-22 | 3/150 |
|
|
|
[考研] 求調(diào)劑一志愿海大，0703化學(xué)學(xué)碩304分，有大創(chuàng)項目，四級已過 +6 | 幸運哩哩 2026-03-22 | 10/500 |
|
|
|
[考研] 生物學(xué)調(diào)劑 +5 | Surekei 2026-03-21 | 5/250 |
|
|
|
[考研] 求調(diào)劑 +3 | .m.. 2026-03-21 | 4/200 |
|