 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 3222 | 回復: 7 | ||
| 當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 | ||
[求助]
運行pw2wannier90.x報錯 已有2人參與
|
||
|
前兩步scf和nscf運行都沒有報錯，在運行到pw2wannier90.x的時候報了一下這樣的錯誤，請問這是什么原因引起的，我是初學pwscf所以不太懂，看著是K點有問題，但是具體還是不太懂。我是要和wannier90接口計算考慮自旋軌道耦合的能帶。 MoS2.scf &CONTROL calculation = 'scf', restart_mode='from_scratch', prefix='MoS2', pseudo_dir= '.', outdir= './', wf_collect=.true. / &SYSTEM ibrav = 0, nat = 3, ntyp = 2, ecutwfc = 50, occupations=smearing smearing=gauss degauss=0.01 starting_magnetization(1) = -1 starting_magnetization(2) = -1 lspinorb=.true., noncolin=.true., / &ELECTRONS startingwfc= 'atomic+random' mixing_beta = 0.3 diagonalization= 'cg' conv_thr = 1.0e-8 / ATOMIC_SPECIES Mo 95.94 Mo.UPF S 32.066 S.UPF ATOMIC_POSITIONS crystal Mo 0.6583390847450535 0.3262608922549414 0.6087099909999978 S 0.3250104481274709 0.6595895598725301 0.5563878991328407 S 0.3250104481274709 0.6595895598725301 0.6610320828671620 K_POINTS (automatic) 8 8 1 0 0 0 CELL_PARAMETERS angstrom 3.1603999138000001 0.0000000000000000 0.0000000000000000 -1.5801999569000000 2.7369866114999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.0000000000000000 MoS2.nscf &CONTROL calculation = 'nscf', restart_mode='from_scratch', prefix='MoS2', pseudo_dir= '.', outdir= './', wf_collect=.true. verbosity='high' / &SYSTEM ibrav = 0, nat = 3, ntyp = 2, ecutwfc = 50, occupations=smearing smearing=gauss degauss=0.01 lspinorb=.true. noncolin=.true. starting_magnetization(1) = -1 starting_magnetization(2) = -1 nbnd=50 nosym=.true. / &ELECTRONS startingwfc = 'atomic+random' diagonalization= 'cg' mixing_beta = 0.3, conv_thr = 1.0e-10 / ATOMIC_SPECIES Mo 95.94 Mo.UPF S 32.066 S.UPF ATOMIC_POSITIONS crystal Mo 0.6583390847450535 0.3262608922549414 0.6087099909999978 S 0.3250104481274709 0.6595895598725301 0.5563878991328407 S 0.3250104481274709 0.6595895598725301 0.6610320828671620 CELL_PARAMETERS angstrom 3.1603999138000001 0.0000000000000000 0.0000000000000000 -1.5801999569000000 2.7369866114999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.0000000000000000 K_POINTS crystal 64 0.00000000 0.00000000 0.00000000 1.562500e-02 0.00000000 0.12500000 0.00000000 1.562500e-02 0.00000000 0.25000000 0.00000000 1.562500e-02 0.00000000 0.37500000 0.00000000 1.562500e-02 0.00000000 0.50000000 0.00000000 1.562500e-02 0.00000000 0.62500000 0.00000000 1.562500e-02 0.00000000 0.75000000 0.00000000 1.562500e-02 0.00000000 0.87500000 0.00000000 1.562500e-02 0.12500000 0.00000000 0.00000000 1.562500e-02 0.12500000 0.12500000 0.00000000 1.562500e-02 0.12500000 0.25000000 0.00000000 1.562500e-02 0.12500000 0.37500000 0.00000000 1.562500e-02 0.12500000 0.50000000 0.00000000 1.562500e-02 0.12500000 0.62500000 0.00000000 1.562500e-02 0.12500000 0.75000000 0.00000000 1.562500e-02 0.12500000 0.87500000 0.00000000 1.562500e-02 0.25000000 0.00000000 0.00000000 1.562500e-02 0.25000000 0.12500000 0.00000000 1.562500e-02 0.25000000 0.25000000 0.00000000 1.562500e-02 0.25000000 0.37500000 0.00000000 1.562500e-02 0.25000000 0.50000000 0.00000000 1.562500e-02 0.25000000 0.62500000 0.00000000 1.562500e-02 0.25000000 0.75000000 0.00000000 1.562500e-02 0.25000000 0.87500000 0.00000000 1.562500e-02 0.37500000 0.00000000 0.00000000 1.562500e-02 0.37500000 0.12500000 0.00000000 1.562500e-02 0.37500000 0.25000000 0.00000000 1.562500e-02 0.37500000 0.37500000 0.00000000 1.562500e-02 0.37500000 0.50000000 0.00000000 1.562500e-02 0.37500000 0.62500000 0.00000000 1.562500e-02 0.37500000 0.75000000 0.00000000 1.562500e-02 0.37500000 0.87500000 0.00000000 1.562500e-02 0.50000000 0.00000000 0.00000000 1.562500e-02 0.50000000 0.12500000 0.00000000 1.562500e-02 0.50000000 0.25000000 0.00000000 1.562500e-02 0.50000000 0.37500000 0.00000000 1.562500e-02 0.50000000 0.50000000 0.00000000 1.562500e-02 0.50000000 0.62500000 0.00000000 1.562500e-02 0.50000000 0.75000000 0.00000000 1.562500e-02 0.50000000 0.87500000 0.00000000 1.562500e-02 0.62500000 0.00000000 0.00000000 1.562500e-02 0.62500000 0.12500000 0.00000000 1.562500e-02 0.62500000 0.25000000 0.00000000 1.562500e-02 0.62500000 0.37500000 0.00000000 1.562500e-02 0.62500000 0.50000000 0.00000000 1.562500e-02 0.62500000 0.62500000 0.00000000 1.562500e-02 0.62500000 0.75000000 0.00000000 1.562500e-02 0.62500000 0.87500000 0.00000000 1.562500e-02 0.75000000 0.00000000 0.00000000 1.562500e-02 0.75000000 0.12500000 0.00000000 1.562500e-02 0.75000000 0.25000000 0.00000000 1.562500e-02 0.75000000 0.37500000 0.00000000 1.562500e-02 0.75000000 0.50000000 0.00000000 1.562500e-02 0.75000000 0.62500000 0.00000000 1.562500e-02 0.75000000 0.75000000 0.00000000 1.562500e-02 0.75000000 0.87500000 0.00000000 1.562500e-02 0.87500000 0.00000000 0.00000000 1.562500e-02 0.87500000 0.12500000 0.00000000 1.562500e-02 0.87500000 0.25000000 0.00000000 1.562500e-02 0.87500000 0.37500000 0.00000000 1.562500e-02 0.87500000 0.50000000 0.00000000 1.562500e-02 0.87500000 0.62500000 0.00000000 1.562500e-02 0.87500000 0.75000000 0.00000000 1.562500e-02 0.87500000 0.87500000 0.00000000 1.562500e-02 下面是報錯信息： *** Orbital terms are not computed ----------------------------------- ---------------- *** Write bands ---------------- ----------------------------- *** Plot info is not printed ----------------------------- -------------------- *** Write parity info -------------------- Finding the 32 unkg's per band required for parity signature. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine write_parity (1): incorrect number of g-vectors extracted %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine write_parity (1): incorrect number of g-vectors extracted %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine write_parity (1): incorrect number of g-vectors extracted %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine write_parity (1): Error in routine write_parity (1): incorrect number of g-vectors extracted 大家?guī)兔纯磻撛趺葱薷�，謝謝！ |
回復此樓» 猜你喜歡
317求調劑
已經(jīng)有6人回復
-
304求調劑
已經(jīng)有4人回復
-
085700資源與環(huán)境308求調劑
已經(jīng)有7人回復
-
265求調劑
已經(jīng)有5人回復
-
279分求調劑 一志愿211
已經(jīng)有3人回復
-
求調劑
已經(jīng)有3人回復
-
一志愿吉林大學材料學碩321求調劑
已經(jīng)有12人回復
-
286分人工智能專業(yè)請求調劑愿意跨考！
已經(jīng)有3人回復
-
329求調劑
已經(jīng)有5人回復
-
申請回稿延期一個月，編輯同意了。但系統(tǒng)上的時間沒變，給編輯又寫郵件了，沒回復
已經(jīng)有4人回復
» 本主題相關價值貼推薦，對您同樣有幫助:
- 電腦裝了ansys fluent 14.0，可以運行使用，但是幫助文檔打不開，會報錯，求幫忙
已經(jīng)有8人回復
- CASTEP運行報錯
已經(jīng)有4人回復
- 請問C++編譯完成后形成了exe可執(zhí)行文件，可是運行時報錯是為什么？
已經(jīng)有3人回復
- PWscf終端運行報錯，菜鳥求助
已經(jīng)有4人回復
- VASP 運行報錯
已經(jīng)有11人回復
- 求牛人解決運行報錯問題
已經(jīng)有18人回復
- 程序沒報錯中斷，但停止運行
已經(jīng)有3人回復
- linux下運行python報錯，不知原因
已經(jīng)有12人回復
- OpenGl 程序運行報錯
已經(jīng)有4人回復
- 求助matlab-simulink運行時報錯問題
已經(jīng)有3人回復
- 【求助】LAMMPS-運行報錯
已經(jīng)有9人回復
- 【求助】VASP運行沒有報錯但是沒有內容輸出，急……
已經(jīng)有13人回復
- 【求助】MS運行報錯 The job has failed. Download any results generated so far?
已經(jīng)有20人回復
- 【求助】編譯過程沒有報錯，運行vasp提示找不到libmkl_intel_lp64.so
已經(jīng)有6人回復
- 【求助】vasp運行時mpi報錯
已經(jīng)有12人回復
yymmwl
金蟲 (正式寫手)
- 應助: 0 (幼兒園)
- 金幣: 1319.9
- 紅花: 13
- 帖子: 486
- 在線: 117.3小時
- 蟲號: 1663821
- 注冊: 2012-03-04
- 性別: GG
- 專業(yè): 半導體材料
4樓2016-01-27 18:53:53
pangrui1985
銅蟲 (小有名氣)
- 應助: 25 (小學生)
- 金幣: 23.2
- 紅花: 6
- 帖子: 142
- 在線: 89.2小時
- 蟲號: 2808500
- 注冊: 2013-11-18
- 專業(yè): 凝聚態(tài)物性I:結構、力學和
2樓2015-03-27 00:50:51
3樓2015-04-04 15:31:19
5樓2016-01-28 10:50:23
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 329求調劑 +5 | 想上學吖吖 2026-03-19 | 5/250 |
|
|---|---|---|---|---|
|
[考研] 梁成偉老師課題組歡迎你的加入 +9 | 一鴨鴨喲 2026-03-14 | 11/550 |
|
|
|
[考研] 321求調劑 +8 | 何潤采123 2026-03-18 | 10/500 |
|
|
|
[考研] 【考研調劑】化學專業(yè) 281分，一志愿四川大學，誠心求調劑 +5 | 吃吃吃才有意義 2026-03-19 | 5/250 |
|
|
|
[考研] 0703化學調劑 +4 | 18889395102 2026-03-18 | 4/200 |
|
|
|
[考研] 287求調劑 +3 | 晨昏線與星海 2026-03-19 | 4/200 |
|
|
|
[考研] 281求調劑（0805） +9 | 煙汐憶海 2026-03-16 | 19/950 |
|
|
|
[考研] 材料工程專碩調劑 +5 | 204818@lcx 2026-03-17 | 6/300 |
|
|
|
[考研] 295求調劑 +3 | 一志愿京區(qū)211 2026-03-18 | 5/250 |
|
|
|
[考研] 一志愿西南交大，求調劑 +4 | 材化逐夢人 2026-03-18 | 4/200 |
|
|
|
[考研] 材料，紡織，生物（0856、0710），化學招生啦 +3 | Eember. 2026-03-17 | 9/450 |
|
|
|
[考研] 生物學071000 329分求調劑 +3 | 我愛生物生物愛?/a> 2026-03-17 | 3/150 |
|
|
|
[考研] 301求調劑 +4 | A_JiXing 2026-03-16 | 4/200 |
|
|
|
[考研] 085601求調劑 +4 | Du.11 2026-03-16 | 4/200 |
|
|
|
[考研] 283求調劑 +3 | 聽風就是雨； 2026-03-16 | 3/150 |
|
|
|
[考研] 333求調劑 +3 | 文思客 2026-03-16 | 7/350 |
|
|
|
[考研] 277材料科學與工程080500求調劑 +3 | 自由煎餅果子 2026-03-16 | 3/150 |
|
|
|
[考研] 0703 物理化學調劑 +3 | 我可以上岸的對?/a> 2026-03-13 | 5/250 |
|
|
|
[考研] 297一志愿上交085600求調劑 +5 | 指尖八千里 2026-03-14 | 5/250 |
|
|
|
[考研] 一志愿哈工大材料324分求調劑 +5 | 閆旭東 2026-03-14 | 5/250 |
|