 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 2 | 1/1 | 返回列表 |
| 查看: 727 | 回復(fù): 1 | |||
lxbyf鐵蟲(chóng) (初入文壇)
|
[交流]
【求助】GW修正中K點(diǎn)的問(wèn)題 已有1人參與
|
|
算能帶的時(shí)候一直用侯博士的gk腳本來(lái)生成K點(diǎn)， 現(xiàn)在想在5.2中試一下GW的修正，就在能帶計(jì)算的時(shí)候加入了GW0，但是運(yùn)行時(shí)會(huì)提示： two k-points are equivalent 1 16 this will cause problems in the HF routine 好像是說(shuō)兩個(gè)k點(diǎn)一樣會(huì)造成問(wèn)題，那應(yīng)該如何處理，難道不是在計(jì)算能帶的時(shí)候加入gw的參數(shù)嗎？ |
回復(fù)此樓» 猜你喜歡
070300化學(xué)求調(diào)劑
已經(jīng)有3人回復(fù)
-
311求調(diào)劑
已經(jīng)有3人回復(fù)
-
生物學(xué)調(diào)劑
已經(jīng)有5人回復(fù)
-
269專碩求調(diào)劑
已經(jīng)有6人回復(fù)
-
08工科 320總分 求調(diào)劑
已經(jīng)有8人回復(fù)
-
尋找調(diào)劑
已經(jīng)有3人回復(fù)
-
291 求調(diào)劑
已經(jīng)有3人回復(fù)
-
一志愿北京化工大學(xué)070300 學(xué)碩336求調(diào)劑
已經(jīng)有8人回復(fù)
-
一志愿東華大學(xué)化學(xué)070300，求調(diào)劑
已經(jīng)有6人回復(fù)
-
318求調(diào)劑
已經(jīng)有7人回復(fù)
» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:
- 氨基酸在線衍生測(cè)定過(guò)程中遇到的一些問(wèn)題
已經(jīng)有6人回復(fù)
- 請(qǐng)教關(guān)于α，β-不飽和酮的選擇性酮還原問(wèn)題
已經(jīng)有5人回復(fù)
- 對(duì)重金屬吸附的問(wèn)題
已經(jīng)有26人回復(fù)
- 急求埃索美拉唑鈉溶解度的問(wèn)題
已經(jīng)有11人回復(fù)
- 本人查閱文獻(xiàn)，遇到一個(gè)問(wèn)題，請(qǐng)教哪位給我解答哈，在下將不勝感激！
已經(jīng)有18人回復(fù)
- 關(guān)于SAPO-34沸石洗滌的問(wèn)題
已經(jīng)有6人回復(fù)
- 問(wèn)題：vasp計(jì)算突然中斷，cpu利用率顯示為0，這是什么情況，沒(méi)有斷電
已經(jīng)有3人回復(fù)
- 目前有人在做降低油脂的過(guò)氧化值方向的么，有些問(wèn)題不明白，想請(qǐng)教下
已經(jīng)有7人回復(fù)
- 中藥粉末直接灌裝膠囊劑輔料問(wèn)題
已經(jīng)有10人回復(fù)
- 顏料鉻酸鍶難于分散的問(wèn)題
已經(jīng)有9人回復(fù)
- 各位大俠，請(qǐng)問(wèn)下我在linux計(jì)算，結(jié)果老是出現(xiàn)下面的問(wèn)題，請(qǐng)問(wèn)怎么辦呀。
已經(jīng)有23人回復(fù)
- 有機(jī)合成的小蟲(chóng)轉(zhuǎn)向洗化行業(yè)做配方研究問(wèn)題咨詢，懇請(qǐng)前輩答疑解惑�。。�
已經(jīng)有14人回復(fù)
- 關(guān)于參考文獻(xiàn)中的一點(diǎn)問(wèn)題
已經(jīng)有1人回復(fù)
- 熒光猝滅實(shí)驗(yàn)中的散射問(wèn)題
已經(jīng)有3人回復(fù)
- 【交流】有關(guān)布里淵區(qū)、K空間的問(wèn)題
已經(jīng)有11人回復(fù)
- 【求助】pwscf中的GW計(jì)算能隙的問(wèn)題
已經(jīng)有5人回復(fù)
valenhou001
至尊木蟲(chóng) (職業(yè)作家)
- 1ST強(qiáng)帖: 13
- 應(yīng)助: 241 (大學(xué)生)
- 金幣: 25701.7
- 散金: 602
- 紅花: 166
- 帖子: 3782
- 在線: 873.8小時(shí)
- 蟲(chóng)號(hào): 1007127
- 注冊(cè): 2010-04-27
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
★ ★ ★ ★
小木蟲(chóng)(金幣+0.5):給個(gè)紅包，謝謝回帖交流
gavinliu7390(金幣+3):thanks! 2010-05-19 13:41:38
小木蟲(chóng)(金幣+0.5):給個(gè)紅包，謝謝回帖交流
gavinliu7390(金幣+3):thanks! 2010-05-19 13:41:38
|
vasp5.2計(jì)算能帶時(shí)，不能像以前采用4.6版本計(jì)算能帶的方式來(lái)進(jìn)行。 你在vasp上的官方論壇上找找看： 下面的是從上面拷貝過(guò)來(lái)的，針對(duì)HF的計(jì)算，可能對(duì)GW的計(jì)算也適用： band structures using hybrid functionals have to be calculated the following way: -) First perform a selfconsistent Hartree-Fock/HSE calculation using a conventional KPOINTS file. -) Copy the IBZKPT file to KPOINTS, and explicitely add all desired k-points along high-symmetry lines of the BZ that are needed for the bandstructure plot. Add the points at the end of the KPOINTS file, but set the weights of these added k-points to 0. -) Do not forget to set the number of k-points in KPOINTS correctly (to the number of the k-points used in the standard mesh PLUS the number of the k-points along the lines), such that all k-points are used for the calculations. -) NKRED can not be used. -) Perform a second VASP run: It is recommended to use the Davidson algorithm, since it converges that eigen energies at the new k-points fastest. Since VASP terminates when the total energy is converged to a certain threshold, it is important to force VASP to do a minimum number of steps, so that the orbitals at the new k-points are fully converged (note: since their weight is zero, they do not contribute to the total energy). This can be done using e.g. ALGO = N ; NELMIN = 5 ! Davidson, minimum 5 scf-steps IBRION = 1 ! Use simple charge mixer, since Pulay might blow up -) The KS-eigenvalues of the states along the high-symmetry lines are written in OUTCAR, EIGENVAL, vasprun.xml; please cut the k-points required for the bandstructure from one of these files and proceed as usual (using p4vasp or any other graphics tool you usually use to produce bandstructure-plots) Note: A Hartee-Fock calculation can NOT be continued from an existing CHGCAR file, since the non-local exchange is not determined by the charge density but by the density matrix and/or the KS-orbitals. |
2樓2010-05-19 13:41:01
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 lxbyf 的主題更新
| 2 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 269專碩求調(diào)劑 +6 | 金恩貝 2026-03-21 | 6/300 |
|
|---|---|---|---|---|
|
|
[考研] 08工科 320總分 求調(diào)劑 +8 | 梨花珞晚風(fēng) 2026-03-17 | 8/400 |
|
|
[考研] 318求調(diào)劑 +4 | plum李子 2026-03-21 | 7/350 |
|
|
|
[考研] 275求調(diào)劑 +5 | shansx 2026-03-22 | 6/300 |
|
|
|
[考研] 考研調(diào)劑 +3 | 呼呼？~+123456 2026-03-21 | 3/150 |
|
|
|
[考研] 一志愿南大，0703化學(xué)，分?jǐn)?shù)336，求調(diào)劑 +3 | 收到VS 2026-03-21 | 3/150 |
|
|
|
[考研] 297求調(diào)劑 +3 | 喜歡還是不甘心 2026-03-20 | 3/150 |
|
|
|
[考研] 一志愿天津大學(xué)化學(xué)工藝專業(yè)（081702）315分求調(diào)劑 +12 | yangfz 2026-03-17 | 12/600 |
|
|
|
[考研] 085700資源與環(huán)境308求調(diào)劑 +12 | 墨墨漠 2026-03-18 | 13/650 |
|
|
|
[考研] 一志愿中海洋材料工程專碩330分求調(diào)劑 +8 | 小材化本科 2026-03-18 | 8/400 |
|
|
|
[考研] 350求調(diào)劑 +5 | weudhdk 2026-03-19 | 5/250 |
|
|
|
[考研] 求調(diào)劑一志愿南京航空航天大學(xué)289分 +3 | @taotao 2026-03-19 | 3/150 |
|
|
|
[考研] 材料學(xué)求調(diào)劑 +4 | Stella_Yao 2026-03-20 | 4/200 |
|
|
|
[考研] 材料與化工專碩調(diào)劑 +7 | heming3743 2026-03-16 | 7/350 |
|
|
|
[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 |
|
|
|
[考博] 申博26年 +3 | 八6八68 2026-03-19 | 3/150 |
|
|
|
[考研] 一志愿福大288有機(jī)化學(xué)，求調(diào)劑 +3 | 小木蟲(chóng)200408204 2026-03-18 | 3/150 |
|
|
|
[考研] 312求調(diào)劑 +8 | 陌宸希 2026-03-16 | 9/450 |
|
|
|
[考研] 277調(diào)劑 +5 | 自由煎餅果子 2026-03-16 | 6/300 |
|
|
|
[考研] [導(dǎo)師推薦]西南科技大學(xué)國(guó)防/材料導(dǎo)師推薦 +3 | 尖角小荷 2026-03-16 | 6/300 |
|