版塊導(dǎo)航: 正在加載中...

登錄注冊

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)。為保障您的帳號能夠正常使用，請盡快對帳號進(jìn)行手機(jī)號驗(yàn)證，感謝您的理解與支持！

24小時熱門版塊排行榜

返回列表

【懸賞金幣】回答本帖問題，作者chenzikun將贈送您 50 個金幣

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

chenzikun

銅蟲 (著名寫手)

應(yīng)助: 1 (幼兒園)
金幣: 7650.4
散金: 115
紅花: 4
帖子: 1550
在線: 39小時
蟲號: 3872277
注冊: 2015-05-15
性別: GG
專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)

[求助] wannier90計(jì)算wannier中心的問題

請問用Vasp中wannier90計(jì)算，并畫出wannier中心是如何操作的？
我計(jì)算了材料的wannier中心，projections也顯示done了，但wannier90.x 處理后一直顯示報(bào)錯：wannier90 error: examine the output/error file for details
out文件顯示是計(jì)算完成的，centres部分也是T
我的win文件如下：
num_wann = 39
num_bands = 56
write_xyz = T
begin unit_cell_cart
   7.1263612    0.0000000    0.0000000
-3.5631806    6.1716098    0.0000000
   0.0000000    0.0000000    6.3306547
end unit_cell_cart
begin atoms_cart
Nb    -2.1188723    5.3377369    4.5914475
Nb    0.0000010    1.6677442    4.5914475
Nb    2.1188710    5.3377388    4.5914475
Br    1.7989164    3.0758077    6.0345713
Br    3.5631754    0.0200034    6.0345713
Br    5.3274500    3.0757987    6.0345713
Br    5.3224544    1.0414864    2.8994269
Br    3.5631803    4.0886375    2.8994269
Br    1.8039070    1.0414859    2.8994269
Br    -0.0000000    4.1144067    3.1757895
S       0.0000000    0.0000000    6.3106902
end atoms_cart

begin projections
Nb : d
Br : p
S : p
end projections

mp_grid =    5    5    5

begin kpoints
   0.000000000000    0.000000000000    0.000000000000
   0.200000000000    0.000000000000    0.000000000000
   0.400000000000    0.000000000000    0.000000000000
   0.200000000000    0.200000000000    0.000000000000
   0.400000000000    0.200000000000    0.000000000000
   0.000000000000    0.000000000000    0.200000000000
   0.200000000000    0.000000000000    0.200000000000
   0.400000000000    0.000000000000    0.200000000000
   -0.400000000000    0.000000000000    0.200000000000
   -0.200000000000    0.000000000000    0.200000000000
   0.200000000000    0.200000000000    0.200000000000
   0.400000000000    0.200000000000    0.200000000000
   0.000000000000    0.000000000000    0.400000000000
   0.200000000000    0.000000000000    0.400000000000
   0.400000000000    0.000000000000    0.400000000000
   -0.400000000000    0.000000000000    0.400000000000
   -0.200000000000    0.000000000000    0.400000000000
   0.200000000000    0.200000000000    0.400000000000
   0.400000000000    0.200000000000    0.400000000000
   -0.200000000000    0.200000000000    0.000000000000
   0.000000000000    -0.200000000000    0.000000000000
   -0.400000000000    0.400000000000    0.000000000000
   0.000000000000    -0.400000000000    0.000000000000
   -0.400000000000    0.200000000000    0.000000000000
   0.200000000000    -0.400000000000    0.000000000000
   -0.200000000000    0.400000000000    0.000000000000
   0.400000000000    -0.200000000000    0.000000000000
   -0.200000000000    -0.200000000000    0.000000000000
   -0.600000000000    0.400000000000    0.000000000000
   0.200000000000    -0.600000000000    0.000000000000
   -0.400000000000    0.600000000000    0.000000000000
   0.600000000000    -0.200000000000    0.000000000000
   -0.200000000000    -0.400000000000    0.000000000000
   -0.200000000000    0.200000000000    0.200000000000
   0.000000000000    -0.200000000000    0.200000000000
   -0.400000000000    0.400000000000    0.200000000000
   0.000000000000    -0.400000000000    0.200000000000
   0.400000000000    -0.400000000000    0.200000000000
   0.000000000000    0.400000000000    0.200000000000
   0.200000000000    -0.200000000000    0.200000000000
   0.000000000000    0.200000000000    0.200000000000
   -0.400000000000    0.200000000000    0.200000000000
   0.200000000000    -0.400000000000    0.200000000000
   -0.200000000000    0.400000000000    0.200000000000
   0.400000000000    -0.200000000000    0.200000000000
   -0.200000000000    -0.200000000000    0.200000000000
   -0.600000000000    0.400000000000    0.200000000000
   0.200000000000    -0.600000000000    0.200000000000
   -0.400000000000    0.600000000000    0.200000000000
   0.600000000000    -0.200000000000    0.200000000000
   -0.200000000000    -0.400000000000    0.200000000000
   -0.200000000000    0.200000000000    0.400000000000
   0.000000000000    -0.200000000000    0.400000000000
   -0.400000000000    0.400000000000    0.400000000000
   0.000000000000    -0.400000000000    0.400000000000
   0.400000000000    -0.400000000000    0.400000000000
   0.000000000000    0.400000000000    0.400000000000
   0.200000000000    -0.200000000000    0.400000000000
   0.000000000000    0.200000000000    0.400000000000
   -0.400000000000    0.200000000000    0.400000000000
   0.200000000000    -0.400000000000    0.400000000000
   -0.200000000000    0.400000000000    0.400000000000
   0.400000000000    -0.200000000000    0.400000000000
   -0.200000000000    -0.200000000000    0.400000000000
   -0.600000000000    0.400000000000    0.400000000000
   0.200000000000    -0.600000000000    0.400000000000
   -0.400000000000    0.600000000000    0.400000000000
   0.600000000000    -0.200000000000    0.400000000000
   -0.200000000000    -0.400000000000    0.400000000000
   -0.200000000000    0.000000000000    0.000000000000
   0.200000000000    -0.200000000000    0.000000000000
   0.000000000000    0.200000000000    0.000000000000
   -0.400000000000    0.000000000000    0.000000000000
   0.400000000000    -0.400000000000    0.000000000000
   0.000000000000    0.400000000000    0.000000000000
   0.000000000000    0.000000000000    -0.200000000000
   -0.200000000000    0.000000000000    -0.200000000000
   0.200000000000    -0.200000000000    -0.200000000000
   0.000000000000    0.200000000000    -0.200000000000
   -0.400000000000    0.000000000000    -0.200000000000
   0.400000000000    -0.400000000000    -0.200000000000
   0.000000000000    0.400000000000    -0.200000000000
   0.400000000000    0.000000000000    -0.200000000000
   -0.400000000000    0.400000000000    -0.200000000000
   0.000000000000    -0.400000000000    -0.200000000000
   0.200000000000    0.000000000000    -0.200000000000
   -0.200000000000    0.200000000000    -0.200000000000
   0.000000000000    -0.200000000000    -0.200000000000
   -0.200000000000    -0.200000000000    -0.200000000000
   0.400000000000    -0.200000000000    -0.200000000000
   -0.200000000000    0.400000000000    -0.200000000000
   0.200000000000    -0.400000000000    -0.200000000000
   -0.400000000000    0.200000000000    -0.200000000000
   0.200000000000    0.200000000000    -0.200000000000
   -0.400000000000    -0.200000000000    -0.200000000000
   0.600000000000    -0.400000000000    -0.200000000000
   -0.200000000000    0.600000000000    -0.200000000000
   0.400000000000    -0.600000000000    -0.200000000000
   -0.600000000000    0.200000000000    -0.200000000000
   0.200000000000    0.400000000000    -0.200000000000
   0.000000000000    0.000000000000    -0.400000000000
   -0.200000000000    0.000000000000    -0.400000000000
   0.200000000000    -0.200000000000    -0.400000000000
   0.000000000000    0.200000000000    -0.400000000000
   -0.400000000000    0.000000000000    -0.400000000000
   0.400000000000    -0.400000000000    -0.400000000000
   0.000000000000    0.400000000000    -0.400000000000
   0.400000000000    0.000000000000    -0.400000000000
   -0.400000000000    0.400000000000    -0.400000000000
   0.000000000000    -0.400000000000    -0.400000000000
   0.200000000000    0.000000000000    -0.400000000000
   -0.200000000000    0.200000000000    -0.400000000000
   0.000000000000    -0.200000000000    -0.400000000000
   -0.200000000000    -0.200000000000    -0.400000000000
   0.400000000000    -0.200000000000    -0.400000000000
   -0.200000000000    0.400000000000    -0.400000000000
   0.200000000000    -0.400000000000    -0.400000000000
   -0.400000000000    0.200000000000    -0.400000000000
   0.200000000000    0.200000000000    -0.400000000000
   -0.400000000000    -0.200000000000    -0.400000000000
   0.600000000000    -0.400000000000    -0.400000000000
   -0.200000000000    0.600000000000    -0.400000000000
   0.400000000000    -0.600000000000    -0.400000000000
   -0.600000000000    0.200000000000    -0.400000000000
   0.200000000000    0.400000000000    -0.400000000000
end kpoints

回復(fù)此樓

» 猜你喜歡

重慶交通大學(xué)光子學(xué)微結(jié)構(gòu)與器件課題組招收2026年碩士研究生信息已經(jīng)有2人回復(fù)
一志愿鄭大材料學(xué)碩298分，求調(diào)劑已經(jīng)有6人回復(fù)
物理學(xué)I論文潤色/翻譯怎么收費(fèi)? 已經(jīng)有253人回復(fù)
尋合作：應(yīng)力腐蝕多尺度模擬已經(jīng)有5人回復(fù)
考研交流已經(jīng)有0人回復(fù)
【新加坡】納米電子器件項(xiàng)目組有“聯(lián)合培養(yǎng)博士生”名額已經(jīng)有0人回復(fù)
【新加坡】納米電子器件項(xiàng)目組有“聯(lián)合培養(yǎng)博士生”名額已經(jīng)有0人回復(fù)
幫我的英語口語老師找學(xué)生已經(jīng)有2人回復(fù)

» 本主題相關(guān)商家推薦: (我也要在這里推廣)

低頭要勇氣，抬頭要智慧

1樓 2021-09-23 15:16:17

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

椰子陽

銅蟲 (初入文壇)

應(yīng)助: 0 (幼兒園)
金幣: 148.1
紅花: 1
帖子: 14
在線: 36.2小時
蟲號: 5167713
注冊: 2016-10-26
專業(yè): 光譜分析

樓主，我能看到的明顯問題有
begin projections
Nb : d
Br : p
S : p
end projections
須改成
begin projections
Nb : l=2
Br : l=1
S : l=1
end projections
另外好像也沒給出dis_froz_*的范圍，還有nband是不是太少了點(diǎn)？
建議樓主找個范例先跑一遍，然后再做計(jì)算

贊一下(1人)

回復(fù)此樓

» 本帖已獲得的紅花（最新10朵）

chenzikun

3樓2021-11-02 17:08:31

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 6 個回答

匿名

用戶注銷 (小有名氣)

應(yīng)助: 0 (幼兒園)
金幣: 269.9
散金: 103
帖子: 136
在線: 30.4小時
蟲號: 0
注冊: 2018-11-05
專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)

本帖僅樓主可見

贊一下

2樓2021-09-26 20:20:13

已閱申請計(jì)算強(qiáng)帖回復(fù)此樓編輯查看我的主頁

chenzikun

銅蟲 (著名寫手)

應(yīng)助: 1 (幼兒園)
金幣: 7650.4
散金: 115
紅花: 4
帖子: 1550
在線: 39小時
蟲號: 3872277
注冊: 2015-05-15
性別: GG
專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)

送紅花一朵

引用回帖:

3樓: Originally posted by 椰子陽 at 2021-11-02 17:08:31
樓主，我能看到的明顯問題有
begin projections
Nb : d
Br : p
S : p
end projections
須改成
begin projections
Nb : l=2
Br : l=1
S : l=1
end projections
另外好像也沒給出dis_froz_*的范圍，還有n ...

你好，projections的這兩種表示好像是一個意思，我是按照一些例子設(shè)置的，如圖。如果您確定這樣的設(shè)置有問題，表示不一樣的意思請告知。
目前我主要想得到center，所以dis froz應(yīng)該沒什么關(guān)系。

發(fā)自小木蟲Android客戶端

贊一下

回復(fù)此樓

低頭要勇氣，抬頭要智慧

4樓2022-02-20 16:44:29

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

svensong

新蟲 (初入文壇)

應(yīng)助: 0 (幼兒園)
金幣: 35.2
散金: 10
帖子: 15
在線: 1.2小時
蟲號: 33839739
注冊: 2023-05-27
專業(yè): 半導(dǎo)體晶體與薄膜材料

樓主我想問下，你詳細(xì)的kpoints 是運(yùn)行了vasp 的gw 那一步自動生成的嗎，為什么我沒有自動寫入

發(fā)自小木蟲IOS客戶端

贊一下

回復(fù)此樓

5樓2023-12-09 17:15:32

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 6 個回答

不應(yīng)助 確定回帖應(yīng)助 (注意：應(yīng)助才可能被獎勵，但不允許灌水，必須填寫15個字符以上)

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] 【求調(diào)劑】293分環(huán)境工程求調(diào)劑材料/化工，服從調(diào)劑，抗壓能力強(qiáng)！ +4	xiiiia 2026-03-04	4/200	2026-03-05 09:06 by oxidpl
[考研] 0856材料專碩274能調(diào)劑去哪里？ +3	22735 2026-03-04	4/200	2026-03-05 09:06 by 斬魂滴兔子！
[考研] 376求調(diào)劑 +3	王浩然sam 2026-03-04	3/150	2026-03-05 07:48 by bxbo
[考研] 304分材料專碩求調(diào)劑 +9	qiuzhigril 2026-03-03	12/600	2026-03-04 22:56 by wutongshun
[考研] 320材料與化工，求調(diào)劑 +6	鶴遨予卿 2026-03-04	8/400	2026-03-04 20:47 by wutongshun
[考研] 武理材料工程302調(diào)劑 +3	Doleres 2026-03-03	6/300	2026-03-04 15:54 by zhukairuo
[考研] 0854總分272 +5	打小就是老實(shí)人 2026-03-02	6/300	2026-03-04 01:41 by ouhaiyu
[考研] 293求調(diào)劑 +4	是樂渝哇 2026-03-03	4/200	2026-03-03 23:04 by zhukairuo
[考研] 266材料化工求調(diào)劑 +3	哇塞王帥 2026-03-03	3/150	2026-03-03 17:58 by houyaoxu
[考研] 材料學(xué)碩318求調(diào)劑 +11	February_Feb 2026-03-01	11/550	2026-03-03 14:24 by NUAAZXWS
[考研] 267求調(diào)劑 +6	釣魚佬as 2026-03-02	6/300	2026-03-03 13:59 by 13589
[考研] 課題組接收材料類調(diào)劑研究生 +6	gaoxiaoniuma 2026-02-28	9/450	2026-03-03 09:27 by gaoxiaoniuma
[考研] 290分材料工程085601求調(diào)劑數(shù)二英一 +8	llx0610 2026-03-02	9/450	2026-03-02 22:09 by 無際的草原
[考研] 261求調(diào)劑 +3	陸lh 2026-03-01	3/150	2026-03-02 19:32 by zhukairuo
[考研] 材料調(diào)劑 +3	恒順自然 2026-03-02	3/150	2026-03-02 18:49 by L135790
[考研] 0856化工專碩求調(diào)劑 +15	董boxing 2026-03-01	15/750	2026-03-02 15:06 by 晃晃不許晃
[考研] 265分求調(diào)劑不調(diào)專業(yè)和學(xué)校有行學(xué)上就 +6	禮堂丁真258 2026-02-28	9/450	2026-03-02 12:04 by 52hz~~
[考研] 調(diào)劑 +3	13853210211 2026-03-02	4/200	2026-03-02 10:16 by 13853210211
[論文投稿] Optics letters投稿被拒求助 30+3	luckyry 2026-02-26	4/200	2026-03-01 09:06 by babero
[考研] 304求調(diào)劑 +3	52hz~~ 2026-02-28	5/250	2026-03-01 00:00 by 52hz~~

亭亭五月天在线观看,亭亭五月天在线观看,国产最新av一区二区,国产 高清 中文字幕,99re热久久亚洲综合精品成人,熟妇 一区二区三区,一级做a爰片性色毛片武则天,美女的骚穴视频播放,国产美女午夜免费视频

24小時熱門版塊排行榜

chenzikun

[求助] wannier90計(jì)算wannier中心的問題

» 猜你喜歡

» 本主題相關(guān)商家推薦: (我也要在這里推廣)

椰子陽

» 本帖已獲得的紅花（最新10朵）

匿名

chenzikun

svensong

亭亭五月天在线观看,亭亭五月天在线观看,国产最新av一区二区,国产高清中文字幕,99re热久久亚洲综合精品成人,熟妇一区二区三区,一级做a爰片性色毛片武则天,美女的骚穴视频播放,国产美女午夜免费视频