 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 4902 | 回復(fù): 32 | |||||
| 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 | |||||
llh2010至尊木蟲(chóng) (著名寫(xiě)手)
|
[求助]
ATAT中g(shù)ensqs工具如何改變?nèi)〈鷿舛?
|
||||
| 請(qǐng)問(wèn)各位高手們，使用ATAT軟件包的gensqs工具產(chǎn)生sqs結(jié)構(gòu)時(shí)，如何改變?nèi)〈臐舛�？例如�?duì)于一個(gè)bcc結(jié)構(gòu)，體心上的一種原子不變，而想讓立方體八個(gè)頂點(diǎn)上的另一種原子有一個(gè)或幾個(gè)被其它原子取代，請(qǐng)問(wèn)應(yīng)該如何寫(xiě)lat.in和conc.in文件。 |
回復(fù)此樓» 收錄本帖的淘帖專(zhuān)輯推薦
 學(xué)習(xí) | VASP | 我的分享 |
» 猜你喜歡
299求調(diào)劑
已經(jīng)有8人回復(fù)
-
一志愿北京理工大學(xué)本科211材料工程294求調(diào)劑
已經(jīng)有6人回復(fù)
-
300求調(diào)劑，材料科學(xué)英一數(shù)二
已經(jīng)有8人回復(fù)
-
招收生物學(xué)/細(xì)胞生物學(xué)調(diào)劑
已經(jīng)有5人回復(fù)
-
070305高分子化學(xué)與物理 304分求調(diào)劑
已經(jīng)有7人回復(fù)
-
289求調(diào)劑
已經(jīng)有13人回復(fù)
-
一志愿哈爾濱工業(yè)大學(xué)材料與化工方向336分
已經(jīng)有9人回復(fù)
-
081200-11408-276學(xué)碩求調(diào)劑
已經(jīng)有6人回復(fù)
-
調(diào)劑求院校招收
已經(jīng)有5人回復(fù)
-
調(diào)劑310
已經(jīng)有8人回復(fù)
» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:
- 金剛石工具的切削原理？
已經(jīng)有7人回復(fù)
- 用過(guò)冠醚的朋友們, 你們一般往有機(jī)溶劑中溶鹽都用多大濃度啊?
已經(jīng)有3人回復(fù)
- 表面活性劑F127和P123在水中，隨濃度變化，膠束形態(tài)改變的具體數(shù)據(jù)。
已經(jīng)有14人回復(fù)
- 血紅細(xì)胞的分離與固定所用的PBS濃度以及固定液
已經(jīng)有5人回復(fù)
- 旋光儀計(jì)算氨基酸及對(duì)映體的濃度
已經(jīng)有3人回復(fù)
- 有誰(shuí)知道二硫化硒SeS2的濃度積常數(shù)Ksp值
已經(jīng)有13人回復(fù)
- 【求助】樹(shù)脂分子在乙醇中隨著濃度的降低而變渾析出的反�，F(xiàn)象解釋
已經(jīng)有3人回復(fù)
linggang87
銀蟲(chóng) (小有名氣)
- 應(yīng)助: 4 (幼兒園)
- 金幣: 48.4
- 散金: 60
- 紅花: 1
- 帖子: 198
- 在線: 108.8小時(shí)
- 蟲(chóng)號(hào): 635564
- 注冊(cè): 2008-10-24
- 專(zhuān)業(yè): 金屬材料的制備科學(xué)與跨學(xué)
【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★
fzx2008: 金幣+1, 謝謝回帖！ 2012-06-22 08:58:50
llh2010: 金幣+5, ★★★很有幫助 2012-06-22 10:01:17
fzx2008: 金幣+1, 謝謝回帖！ 2012-06-22 08:58:50
llh2010: 金幣+5, ★★★很有幫助 2012-06-22 10:01:17
|
樓主表述中貌似有個(gè)錯(cuò)誤。周期性結(jié)構(gòu)中立方體八個(gè)頂點(diǎn)是等價(jià)的，相等于一個(gè)原子，不存在取代其中幾個(gè)的問(wèn)題。 改變濃度我想方法可以是改變超胞的大小。比如2*2*2的體心立方，含16個(gè)原子，取代1個(gè)原子濃度為 1/16,取代兩個(gè)原子，濃度為2/16...... 至于具體怎么寫(xiě)你說(shuō)的文件，不了解，抱歉。。。 |
3樓2012-06-21 23:55:49
linggang87
銀蟲(chóng) (小有名氣)
- 應(yīng)助: 4 (幼兒園)
- 金幣: 48.4
- 散金: 60
- 紅花: 1
- 帖子: 198
- 在線: 108.8小時(shí)
- 蟲(chóng)號(hào): 635564
- 注冊(cè): 2008-10-24
- 專(zhuān)業(yè): 金屬材料的制備科學(xué)與跨學(xué)
【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★
fzx2008: 金幣+3, 謝謝分享 2012-06-22 08:59:52
llh2010: 金幣+5, ★★★很有幫助 2012-06-22 09:41:26
fzx2008: 金幣+3, 謝謝分享 2012-06-22 08:59:52
llh2010: 金幣+5, ★★★很有幫助 2012-06-22 09:41:26
|
我看到過(guò)一個(gè)人寫(xiě)的ATAT產(chǎn)生SQS的筆記，貼在這里，你可以看看： SQS “Tutorial” Amy Bengtson 1 June 2007 Here are my notes on setting up SQS (with many thanks from Yueh-Lin for teaching me). Setting up the most random SQS cells can be subtle, and my notes aren’t perfect, so please make sure you double check everything here. I make special note of the files you may want to double check with Dane. For more explanations, please see the atat manual (section 6.1.8): http://www.its.caltech.edu/~avdw/atat/ http://www.its.caltech.edu/~avdw/atat/manual.pdf I am using CoFe as an example since it is an SQS structure I have set up in the past. In order to get sqs structure for 50% Fe in BCC CoFe: 1. Create a lat.in file. This is the structure from which you want to get the disorded structure. lat.in is of this format: 2.810643 0.000000 0.000000 0.000000 2.810643 0.000000 0.000000 0.000000 2.810643 0.500000 0.500000 0.500000 0.500000 -0.500000 0.500000 0.500000 0.500000 -0.500000 0.000000 0.000000 0.000000 Co,Fe This lat.in is for primitive BCC with one atom. If your primitive cell has more than 1 atom, then continue to list all atomic positions after 0.000000 0.000000 0.000000 Co,Fe. 2. Make conc.in. This tells ATAT what concentration you want to create. conc.in is of the same format as lat.in, only with all atomic positions listed. 2.810643 0.000000 0.000000 0.000000 2.810643 0.000000 0.000000 0.000000 2.810643 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 -1.000000 1.000000 1.000000 Fe -0.500000 0.500000 0.500000 Co 3. Now create the clusters by using this command: corrdump -l lat.in -2=maxradius -clus The maxradius is the length of the longest pair desired. A reasonable starting guess is: -2=3 4. Find the correlation of the clusters you created in step 3. Here, maxradius should be the same number as in 3. corrdump -noe -2=maxradius -rnd -s=conc.in > tcorr.out 5. Generate the sqs structure (disorded structures) using this command: gensqs -n=Natoms > sqs.out Where Natoms = the size of the cell you want to create. sqs.out will contain all of the sqs structures, there may be more than 1! The structures will be in the formation of str.out (like conc.in – some conversions will be needed to make them into POSCARs – see step *). 6. In many cases you will find you have many structures in sqs.out. The problem is how to choose which structures to run. You can do two things: a. Redo everything above with a larger maxradius – this will give more correlations to match. Or you can add another radius to match: corrdump -l lat.in -2=maxradius -3=another_radius –clus corrdump -noe -2=maxradius -3=another_radius -rnd -s=conc.in > tcorr.out The “-2” matches pairs, the “-3” matches triplets. b. Rank the sqs structures that you have in sqs.out to find the “most random” structures. To do this: i. Find the correlation on the sqs structures in sqs.out: corrdump -noe -2=LargerRadius -s=sqs.out > tcorr_final.out You want LargerRadius to be larger than maxradius because you are trying find the correlations beyond the original correlation given in tcorr.out. Usually you want to rank based on the first 3 pairs. The columns in tcorr_final.out are: [point correlation] [1st pair] [2nd pair] [3rd pair] [4th pair] … If you don’t have at least 4 columns in your tcorr_final.out, then you need to increase LargerRadius until you have at least 4 columns. Each row corresponds to an sqs structure in sqs.out ii. Find the target correlation out to the LargerRadius corrdump -noe -2= LargerRadius -rnd -s=sqs.out > tcorr_finalRND.out iii. Open tcorr_final.out in excel and rank the structures based on most random. 7. Once you have found which structures from sqs.out you are going to use, split them up and make each structure into its own str.out file. 8. Create a vasp.wrap file that gives the VASP input information. Here is an example: [INCAR] SYSTEM = CoFe ENCUT=455 ISPIND = 2 #makes spin-polarized calc. possible ISPIN = 2 #does spin-polarized calc. MAGMOM= 5 5 5 5 5 5 5 5 ISTART = 0 INIWAV = 1 NSW = 191 IBRION = 2 ISIF = 3 ISMEAR = 1 SIGMA = 0.2 PREC = Accurate LWAVE = .FALSE. KPPRA = 17576 KSCHEME=Monkorst-Pack DOGGA SUBATOM = s/Co/Co/g SUBATOM = s/Fe/Fe_pv/g 9. In the directory with sqs.out, create the VASP input files using this command: runstruct_vasp -nr 10. Run as you normally do. If you make a mistake and need to start over, remove all of these files: rm clusters.out corrdump.log gensqs_0_1.stat sqscell.out sqs* sym.out tcorr.out Important!!! These are the files you should double check with Dane to make sure they were set up correctly. o lat.in o conc,in o tcorr.out o rms ranking (show the Excel sheet where you rank tcorr_final.out) o And confirm that maxradius is a reasonable value. |
4樓2012-06-22 00:17:13
llh2010
至尊木蟲(chóng) (著名寫(xiě)手)
- 應(yīng)助: 34 (小學(xué)生)
- 金幣: 10007.8
- 散金: 14
- 紅花: 11
- 帖子: 1614
- 在線: 350.1小時(shí)
- 蟲(chóng)號(hào): 1471268
- 注冊(cè): 2011-11-01
- 性別: GG
- 專(zhuān)業(yè): 原子和分子物理
5樓2012-06-22 09:40:27
llh2010
至尊木蟲(chóng) (著名寫(xiě)手)
- 應(yīng)助: 34 (小學(xué)生)
- 金幣: 10007.8
- 散金: 14
- 紅花: 11
- 帖子: 1614
- 在線: 350.1小時(shí)
- 蟲(chóng)號(hào): 1471268
- 注冊(cè): 2011-11-01
- 性別: GG
- 專(zhuān)業(yè): 原子和分子物理
★ ★
fzx2008: 金幣+2, 鼓勵(lì)交流 2012-06-22 10:30:20
fzx2008: 金幣+2, 鼓勵(lì)交流 2012-06-22 10:30:20
|
周期性結(jié)構(gòu)中八個(gè)頂角是等價(jià)的，在隨機(jī)排布中一個(gè)單胞中的八個(gè)頂角可能排不同的原子。隨機(jī)排布的晶體很多情況下只具有短程有序。 你說(shuō)的方法我也看到其他人做過(guò)，這種方法計(jì)算出來(lái)的結(jié)果不是很準(zhǔn)，原因是這種方法建出來(lái)的超胞具有周期性，雖然在一個(gè)超胞中是可以隨機(jī)取代，但是這個(gè)超胞之外的其它超胞就都和它一樣了。而實(shí)際情況是所有的超胞都是隨機(jī)取代的，和所建的超胞可能相同，也可能不相同。為了克服這個(gè)問(wèn)題，往往需要建很大的超胞，以便達(dá)到統(tǒng)計(jì)效果，但是問(wèn)題又來(lái)了，機(jī)器可能算不動(dòng)這么大的超胞。 |
6樓2012-06-22 10:01:05
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 調(diào)劑求院校招收 +5 | 鶴鯨鴿 2026-03-28 | 5/250 |
|
|---|---|---|---|---|
|
|
[考研] 一志愿太原理工安全工程300分，求調(diào)劑 +5 | 0857求調(diào)劑. 2026-03-24 | 6/300 |
|
|
|
[考研] 藥學(xué)105500求調(diào)劑 +3 | Ssun。。 2026-03-28 | 3/150 |
|
|
|
[考研] 一志愿南京航空航天大學(xué)材料學(xué)碩求調(diào)劑 +3 | @taotao 2026-03-28 | 3/150 |
|
|
[考研] 張芳銘-中國(guó)農(nóng)業(yè)大學(xué)-環(huán)境工程專(zhuān)碩-298 +4 | 手機(jī)用戶 2026-03-26 | 4/200 |
|
|
|
[考研] 279 分 求調(diào)劑 +4 | 睡個(gè)好覺(jué)_16 2026-03-24 | 4/200 |
|
|
|
[考研] 復(fù)試調(diào)劑，一志愿南農(nóng)083200食品科學(xué)與工程 +5 | XQTJZ 2026-03-26 | 5/250 |
|
|
|
[考研] 0703化學(xué)一志愿南京師范大學(xué)303求調(diào)劑 +3 | zzffylgg 2026-03-24 | 3/150 |
|
|
|
[考研] 0703化學(xué)338求調(diào)劑！ +6 | Zuhui0306 2026-03-26 | 7/350 |
|
|
|
[考研] 284求調(diào)劑 +11 | junqihahaha 2026-03-26 | 12/600 |
|
|
|
[考研] 325求調(diào)劑 +3 | Aoyijiang 2026-03-23 | 3/150 |
|
|
|
[考研]
材料調(diào)劑
 5+4
|
想要一壺桃花水 2026-03-25 | 10/500 |
|
|
|
[考研] 271求調(diào)劑 +6 | 生如夏花… 2026-03-22 | 6/300 |
|
|
|
[考研] 352求調(diào)劑 +4 | 大米飯！ 2026-03-22 | 4/200 |
|
|
|
[考研] 334分 一志愿武理 材料求調(diào)劑 +4 | 李李不服輸 2026-03-26 | 4/200 |
|
|
|
[考研] 一志愿天津大學(xué)339材料與化工求調(diào)劑 +3 | 江往賣(mài)魚(yú) 2026-03-26 | 3/150 |
|
|
|
[考研] 309求調(diào)劑 +4 | gajsj 2026-03-25 | 5/250 |
|
|
|
[考研] 一志愿吉林大學(xué)材料與化工303分求調(diào)劑 +4 | 為學(xué)666 2026-03-24 | 4/200 |
|
|
|
[考研] B區(qū)考研調(diào)劑 +4 | yqdszhdap－ 2026-03-22 | 5/250 |
|
|
|
[考研] 一志愿南航材料專(zhuān)317分求調(diào)劑 +5 | 炸呀炸呀炸薯?xiàng)l 2026-03-23 | 5/250 |
|