 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 5346 | 回復(fù): 8 | ||
| 【懸賞金幣】回答本帖問題，作者大力2010將贈(zèng)送您 10 個(gè)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 | ||
[求助]
VASP結(jié)構(gòu)優(yōu)化以 writing wavefunctions 結(jié)束。 是不是表示不收斂？ 已有2人參與
|
||
|
請(qǐng)教大神，我用vasp對(duì)摻雜了 v 和 ta 的異質(zhì)結(jié)進(jìn)行結(jié)構(gòu)優(yōu)化，incar文件時(shí)這樣的： global parameters istart = 1 (read existing wavefunction; if there) ispin = 1 (non-spin polarised dft) # icharg = 11 (non-self-consistent: gga/lda band structures) lreal = .false. (projection operators: automatic) # encut = 400 (cut-off energy for plane wave basis set, in ev) prec = normal (precision level) lwave = .true. (write wavecar or not) lcharg = .true. (write chgcar or not) addgrid= .true. (increase grid; helps gga convergence) # lvtot = .true. (write total electrostatic potential into locpot or not) # lvhar = .true. (write ionic + hartree electrostatic potential into locpot or not) # nelect = (no. of electrons: charged cells; be careful) # lplane = .true. (real space distribution; supercells) # npar = 4 (max is no. nodes; don't set for hybrids) # nwrite = 2 (medium-level output) # kpar = 2 (divides k-grid into separate groups) # ngx = 500 (fft grid mesh density for nice charge/potential plots) # ngy = 500 (fft grid mesh density for nice charge/potential plots) # ngz = 500 (fft grid mesh density for nice charge/potential plots) ivdw = 11 electronic relaxation ismear = 0 (gaussian smearing; metals:1) sigma = 0.05 (smearing value in ev; metals:0.2) nelm = 90 (max electronic scf steps) nelmin = 6 (min electronic scf steps) ediff = 1e-05 (scf energy convergence; in ev) # gga = ps (pbesol exchange-correlation) ionic relaxation nsw = 100 (max ionic steps) ibrion = 2 (algorithm: 0-md; 1-quasi-new; 2-cg) isif = 2 (stress/relaxation: 2-ions, 3-shape/ions/v, 4-shape/ions) ediffg = -2e-02 (ionic convergence; ev/aa) # isym = 2 (symmetry: 0=none; 2=gga; 3=hybrids) 優(yōu)化結(jié)束時(shí)，沒出現(xiàn)“reached required accurancy”，以 writing wavefunctions 結(jié)束： 100 f= -.82977297e+03 e0= -.82954072e+03 d e =-.426037e-01 curvature: -2.30 expect de=-0.187e+00 de for cont linesearch -0.376e-06 trial: gam= 1.72200 g(f)= 0.812e-01 g(s)= 0.000e+00 ort = 0.154e-03 (trialstep = 0.125e+00) search vector abs. value= 0.514e+00 writing wavefunctions |
回復(fù)此樓» 猜你喜歡
0817找調(diào)劑
已經(jīng)有3人回復(fù)
-
調(diào)劑的同學(xué)，走過路過，不要錯(cuò)過
已經(jīng)有14人回復(fù)
-
288求調(diào)劑085600材料與化工
已經(jīng)有14人回復(fù)
-
【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)！
已經(jīng)有11人回復(fù)
-
0701-322 求調(diào)劑
已經(jīng)有5人回復(fù)
-
材料與化工求調(diào)劑
已經(jīng)有3人回復(fù)
-
298求調(diào)劑
已經(jīng)有7人回復(fù)
-
288求調(diào)劑
已經(jīng)有4人回復(fù)
-
0856材料與化工290求調(diào)劑
已經(jīng)有4人回復(fù)
-
286求調(diào)劑
已經(jīng)有13人回復(fù)
物理類
新蟲 (著名寫手)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 12895.1
- 紅花: 3
- 沙發(fā): 1
- 帖子: 2524
- 在線: 38.6小時(shí)
- 蟲號(hào): 9609843
- 注冊(cè): 2018-07-24
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
5樓2021-10-28 00:52:23
物理類
新蟲 (著名寫手)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 12895.1
- 紅花: 3
- 沙發(fā): 1
- 帖子: 2524
- 在線: 38.6小時(shí)
- 蟲號(hào): 9609843
- 注冊(cè): 2018-07-24
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
2樓2021-10-27 13:03:06
3樓2021-10-27 17:19:49
4樓2021-10-28 00:16:34
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 0856材料與化工290求調(diào)劑 +3 | Nebulala 2026-03-08 | 4/200 |
|
|---|---|---|---|---|
|
|
[考研] 22408 275分求調(diào)劑 +3 | 宇智波比 2026-03-03 | 4/200 |
|
|
|
[考研] 0703化學(xué)求調(diào)劑學(xué)校 +3 | 一志愿京區(qū)211 2026-03-04 | 3/150 |
|
|
[考研] 一志愿西工大材料學(xué)，英一數(shù)二總分321分，求調(diào)劑。 +4 | zz05zz 2026-03-02 | 6/300 |
|
|
|
[考研] 化工284求調(diào)劑 +6 | 小黑想變白 2026-03-07 | 6/300 |
|
|
|
[考研] 289求調(diào)劑 +10 | yang婷 2026-03-02 | 12/600 |
|
|
|
[考研] 276求調(diào)劑 本科天津工業(yè)大學(xué) 一志愿北京化工大學(xué)0855 +4 | 路lyh123 2026-03-06 | 6/300 |
|
|
|
[考研] 材料與化工328求調(diào)劑 +4 | 。，。，。，。i 2026-03-02 | 4/200 |
|
|
|
[考研] 材料085601一志愿哈工大317 +4 | 壓迫感行 2026-03-04 | 4/200 |
|
|
|
[考研] 求調(diào)劑院校 +6 | 云朵452 2026-03-02 | 12/600 |
|
|
|
[考研] 322分 085600求調(diào)劑，有互聯(lián)網(wǎng)+國(guó)金及主持省級(jí)大創(chuàng)經(jīng)歷 +6 | 熊境喆 2026-03-04 | 6/300 |
|
|
|
[考研] 求調(diào)劑 +7 | 博斯特525 2026-03-04 | 7/350 |
|
|
|
[考研] 本科太原理工采礦工程，求調(diào)劑 +3 | onlx 2026-03-01 | 3/150 |
|
|
|
[考研] 武理材料工程302調(diào)劑 +3 | Doleres 2026-03-03 | 6/300 |
|
|
|
[考研]
085600 英一數(shù)二272求調(diào)劑
 5+6
|
vida_a 2026-03-01 | 47/2350 |
|
|
|
[考研] 322,求調(diào)劑 +3 | 菜菜愛玩 2026-03-04 | 3/150 |
|
|
|
[考研] 291求調(diào)劑 +4 | Afy123456 2026-03-03 | 7/350 |
|
|
|
[考研]
 計(jì)算機(jī)學(xué)碩 分?jǐn)?shù)285求調(diào)劑
+4
|
glwshine 2026-03-02 | 5/250 |
|
|
|
[考研] 299求調(diào)劑 +5 | kkcoco25 2026-03-02 | 9/450 |
|
|
|
[考研] 一志愿東北大學(xué)材料專碩328，求調(diào)劑 +3 | shs1083 2026-03-02 | 3/150 |
|