版塊導(dǎo)航: 正在加載中...

應(yīng)《網(wǎng)絡(luò)安全法》要求，自2017年10月1日起，未進(jìn)行實(shí)名認(rèn)證將不得使用互聯(lián)網(wǎng)跟帖服務(wù)。為保障您的帳號(hào)能夠正常使用，請(qǐng)盡快對(duì)帳號(hào)進(jìn)行手機(jī)號(hào)驗(yàn)證，感謝您的理解與支持！

24小時(shí)熱門(mén)版塊排行榜

返回列表

當(dāng)前只顯示滿(mǎn)足指定條件的回帖，點(diǎn)擊這里查看本話(huà)題的所有回帖

qujinfeng

金蟲(chóng) (小有名氣)

應(yīng)助: 4 (幼兒園)
金幣: 608.9
散金: 105
紅花: 1
帖子: 130
在線(xiàn): 105.9小時(shí)
蟲(chóng)號(hào): 1396671
注冊(cè): 2011-09-09
專(zhuān)業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)

[求助] 運(yùn)行pw2wannier90.x報(bào)錯(cuò) 已有2人參與

前兩步scf和nscf運(yùn)行都沒(méi)有報(bào)錯(cuò)，在運(yùn)行到pw2wannier90.x的時(shí)候報(bào)了一下這樣的錯(cuò)誤，請(qǐng)問(wèn)這是什么原因引起的，我是初學(xué)pwscf所以不太懂，看著是K點(diǎn)有問(wèn)題，但是具體還是不太懂。我是要和wannier90接口計(jì)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(bào)錯(cuò)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?yīng)該怎么修改，謝謝！

回復(fù)此樓

» 猜你喜歡

一志愿中南化學(xué)337求調(diào)劑已經(jīng)有4人回復(fù)
281求調(diào)劑（0805）已經(jīng)有23人回復(fù)
265求調(diào)劑已經(jīng)有9人回復(fù)
279分求調(diào)劑一志愿211 已經(jīng)有10人回復(fù)
招收調(diào)劑碩士已經(jīng)有12人回復(fù)
296求調(diào)劑已經(jīng)有8人回復(fù)
招收博士1-2人已經(jīng)有3人回復(fù)
085700資源與環(huán)境308求調(diào)劑已經(jīng)有11人回復(fù)
274求調(diào)劑已經(jīng)有8人回復(fù)
290求調(diào)劑已經(jīng)有4人回復(fù)

» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:

電腦裝了ansys fluent 14.0，可以運(yùn)行使用，但是幫助文檔打不開(kāi)，會(huì)報(bào)錯(cuò)，求幫忙已經(jīng)有8人回復(fù)
CASTEP運(yùn)行報(bào)錯(cuò) 已經(jīng)有4人回復(fù)
請(qǐng)問(wèn)C++編譯完成后形成了exe可執(zhí)行文件，可是運(yùn)行時(shí)報(bào)錯(cuò)是為什么？已經(jīng)有3人回復(fù)
PWscf終端運(yùn)行報(bào)錯(cuò)，菜鳥(niǎo)求助已經(jīng)有4人回復(fù)
VASP 運(yùn)行報(bào)錯(cuò) 已經(jīng)有11人回復(fù)
求牛人解決運(yùn)行報(bào)錯(cuò)問(wèn)題已經(jīng)有18人回復(fù)
程序沒(méi)報(bào)錯(cuò)中斷，但停止運(yùn)行已經(jīng)有3人回復(fù)
linux下運(yùn)行python報(bào)錯(cuò)，不知原因已經(jīng)有12人回復(fù)
OpenGl 程序運(yùn)行報(bào)錯(cuò) 已經(jīng)有4人回復(fù)
求助matlab-simulink運(yùn)行時(shí)報(bào)錯(cuò)問(wèn)題已經(jīng)有3人回復(fù)
【求助】LAMMPS-運(yùn)行報(bào)錯(cuò) 已經(jīng)有9人回復(fù)
【求助】VASP運(yùn)行沒(méi)有報(bào)錯(cuò)但是沒(méi)有內(nèi)容輸出，急…… 已經(jīng)有13人回復(fù)
【求助】MS運(yùn)行報(bào)錯(cuò) The job has failed. Download any results generated so far? 已經(jīng)有20人回復(fù)
【求助】編譯過(guò)程沒(méi)有報(bào)錯(cuò)，運(yùn)行vasp提示找不到libmkl_intel_lp64.so 已經(jīng)有6人回復(fù)
【求助】vasp運(yùn)行時(shí)mpi報(bào)錯(cuò) 已經(jīng)有12人回復(fù)

1樓 2015-03-25 09:12:52

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

qujinfeng

金蟲(chóng) (小有名氣)

應(yīng)助: 4 (幼兒園)
金幣: 608.9
散金: 105
紅花: 1
帖子: 130
在線(xiàn): 105.9小時(shí)
蟲(chóng)號(hào): 1396671
注冊(cè): 2011-09-09
專(zhuān)業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)

引用回帖:

4樓: Originally posted by yymmwl at 2016-01-27 18:53:53
請(qǐng)問(wèn)樓主這是算什么的？

算貝利曲率的

回復(fù)此樓

5樓2016-01-28 10:50:23

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

查看全部 8 個(gè)回答

pangrui1985

銅蟲(chóng) (小有名氣)

應(yīng)助: 25 (小學(xué)生)
金幣: 23.2
紅花: 6
帖子: 142
在線(xiàn): 89.2小時(shí)
蟲(chóng)號(hào): 2808500
注冊(cè): 2013-11-18
專(zhuān)業(yè): 凝聚態(tài)物性I:結(jié)構(gòu)、力學(xué)和

【答案】應(yīng)助回帖

★ ★
感謝參與，應(yīng)助指數(shù) +1
ljw4010: 金幣+2, 謝謝交流！ 2015-03-27 20:26:34

你要先寫(xiě)*.win文件，運(yùn)行一下wannier90.x -pp 輸入文件
然后再運(yùn)行pw2wan.x，這個(gè)也有輸入文件
最后運(yùn)行wannier90.x

贊一下

回復(fù)此樓

2樓2015-03-27 00:50:51

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

qujinfeng

金蟲(chóng) (小有名氣)

應(yīng)助: 4 (幼兒園)
金幣: 608.9
散金: 105
紅花: 1
帖子: 130
在線(xiàn): 105.9小時(shí)
蟲(chóng)號(hào): 1396671
注冊(cè): 2011-09-09
專(zhuān)業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)

引用回帖:

2樓: Originally posted by pangrui1985 at 2015-03-27 00:50:51
你要先寫(xiě)*.win文件，運(yùn)行一下wannier90.x -pp 輸入文件
然后再運(yùn)行pw2wan.x，這個(gè)也有輸入文件
最后運(yùn)行wannier90.x

是的，我是按你說(shuō)的運(yùn)行的，我是按著wannier90手冊(cè)中的例子來(lái)的，已經(jīng)運(yùn)行過(guò)-pp這一步了，但是還是會(huì)報(bào)這樣的錯(cuò)誤

贊一下

回復(fù)此樓

3樓2015-04-04 15:31:19

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

yymmwl

金蟲(chóng) (正式寫(xiě)手)

應(yīng)助: 0 (幼兒園)
金幣: 1319.9
紅花: 13
帖子: 486
在線(xiàn): 117.3小時(shí)
蟲(chóng)號(hào): 1663821
注冊(cè): 2012-03-04
性別: GG
專(zhuān)業(yè): 半導(dǎo)體材料

請(qǐng)問(wèn)樓主這是算什么的？

贊一下

回復(fù)此樓

你若瀟灑，誰(shuí)能縛你？

4樓2016-01-27 18:53:53

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

查看全部 8 個(gè)回答

普通表情龍兔虎貓

最具人氣熱帖推薦 [查看全部]		作者	回/看	最后發(fā)表

[考研] 一志愿中南化學(xué)337求調(diào)劑 +3	niko- 2026-03-19	4/200	2026-03-20 12:54 by 功夫瘋狂
[考研] 281求調(diào)劑（0805） +12	煙汐憶海 2026-03-16	23/1150	2026-03-20 12:50 by 功夫瘋狂
[考研] 286分人工智能專(zhuān)業(yè)請(qǐng)求調(diào)劑愿意跨考！ +3	lemonzzn 2026-03-17	4/200	2026-03-20 11:04 by lemonzzn
[論文投稿] 申請(qǐng)回稿延期一個(gè)月，編輯同意了。但系統(tǒng)上的時(shí)間沒(méi)變，給編輯又寫(xiě)郵件了，沒(méi)回復(fù) 10+3	wangf9518 2026-03-17	4/200	2026-03-19 23:55 by babero
[考研] 294求調(diào)劑材料與化工專(zhuān)碩 +14	陌の森林 2026-03-18	14/700	2026-03-19 22:38 by 學(xué)員8dgXkO
[考研] 085600材料與化工求調(diào)劑 +6	緒幸與子 2026-03-17	6/300	2026-03-19 13:27 by houyaoxu
[考研] 一志愿天大材料與化工（085600）總分338 +5	蔡大美女 2026-03-13	5/250	2026-03-19 10:44 by 是小劉呀～
[考研] 304求調(diào)劑 +6	司空. 2026-03-18	6/300	2026-03-18 23:03 by 星空星月
[考研] 070300化學(xué)319求調(diào)劑 +6	錦鯉0909 2026-03-17	6/300	2026-03-18 13:22 by Iveryant
[考研] 0854，計(jì)算機(jī)類(lèi)招收調(diào)劑 +3	胡辣湯放糖 2026-03-15	6/300	2026-03-18 12:09 by 上岸上岸……..
[考研] 299求調(diào)劑 +5	△小透明* 2026-03-17	5/250	2026-03-18 11:49 by 盡舜堯1
[碩博家園] 湖北工業(yè)大學(xué) 生命科學(xué)與健康學(xué)院-課題組招收2026級(jí)食品/生物方向碩士 +3	1喜春8 2026-03-17	5/250	2026-03-17 17:18 by ber川cool子
[考研] 一志愿，福州大學(xué)材料專(zhuān)碩339分求調(diào)劑 +3	木子momo青爭(zhēng) 2026-03-15	3/150	2026-03-17 07:52 by laoshidan
[考研] 機(jī)械專(zhuān)碩325，尋找調(diào)劑院校 +3	y9999 2026-03-15	5/250	2026-03-16 19:58 by y9999
[考研] 333求調(diào)劑 +3	文思客 2026-03-16	7/350	2026-03-16 18:21 by 文思客
[考研] 一志愿211 0703方向310分求調(diào)劑 +3	努力奮斗112 2026-03-15	3/150	2026-03-16 16:44 by houyaoxu
[考研] 0703化學(xué)調(diào)劑 290分有科研經(jīng)歷，論文在投 +7	膩膩gk 2026-03-14	7/350	2026-03-16 10:12 by houyaoxu
[考研] 327求調(diào)劑 +6	拾光任染 2026-03-15	11/550	2026-03-15 22:47 by 拾光任染
[考研] 085601材料工程315分求調(diào)劑 +3	yang_0104 2026-03-15	3/150	2026-03-15 10:58 by peike
[考研] 266求調(diào)劑 +4	學(xué)員97LZgn 2026-03-13	4/200	2026-03-14 08:37 by zhukairuo