 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
小木蟲論壇-學(xué)術(shù)科研互動平臺 » 材料區(qū) » 晶體 » 晶體軟件 » shelxt安裝問題
| 2 | 1/1 | 返回列表 |
| 查看: 990 | 回復(fù): 1 | |||
| 【懸賞金幣】回答本帖問題，作者augusting將贈送您 5 個金幣 | |||
augusting新蟲 (小有名氣)
|
[求助]
shelxt安裝問題 已有1人參與
|
||
|
windows 10系統(tǒng)，設(shè)置了環(huán)境變量，shelxt還是無法使用，求教大神指導(dǎo)！ 總是提醒不是內(nèi)部或外部命令，也不是可運(yùn)行的程序。。。 |
回復(fù)此樓» 猜你喜歡
中南大學(xué)易小藝課題組誠招2026申請-考核制博士生
已經(jīng)有0人回復(fù)
-
海南師范大學(xué)招收化學(xué)博士（光電功能材料課題組招收博士研究生）
已經(jīng)有11人回復(fù)
-
無機(jī)化學(xué)論文潤色/翻譯怎么收費(fèi)?
已經(jīng)有87人回復(fù)
-
求助幾個團(tuán)簇的cif
已經(jīng)有0人回復(fù)
-
急求該反應(yīng)的詳細(xì)機(jī)理
已經(jīng)有5人回復(fù)
-
【Ei | Scopus 雙檢索】2026年智能交通與未來出行國際會議（CSTFM 2026）
已經(jīng)有0人回復(fù)
-
【EI|Scopus 雙檢索】2026年第六屆機(jī)器人與人工智能國際會議（JCRAI 2026）
已經(jīng)有0人回復(fù)
-
zotero的advanced material模板沒有更新，有人有新版的cls文件嗎
已經(jīng)有2人回復(fù)
-
【高校聯(lián)合舉辦】2026年第五屆服務(wù)機(jī)器人國際會議（ICoSR 2026）
已經(jīng)有0人回復(fù)
-
深圳大學(xué)化學(xué)與環(huán)境工程學(xué)院超分子團(tuán)隊(duì)招收2026級申請-考核制博士生
已經(jīng)有8人回復(fù)
rlafite
木蟲 (正式寫手)
- 應(yīng)助: 189 (高中生)
- 金幣: 9870.1
- 紅花: 28
- 沙發(fā): 1
- 帖子: 886
- 在線: 339.2小時
- 蟲號: 4563202
- 注冊: 2016-04-02
- 性別: GG
- 專業(yè): 同步輻射技術(shù)及其應(yīng)用
【答案】應(yīng)助回帖
感謝參與，應(yīng)助指數(shù) +1
|
程序在命令行上運(yùn)行 enter CMD then C:\New\Research\XRD_software\Shelx>shelxt.exe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXT - CRYSTAL STRUCTURE SOLUTION - VERSION 2018/2 + + Copyright(c) George M. Sheldrick 2010-2018 All Rights Reserved + + Started at 09:51:38 on 14 Nov 2024 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SHELXT should be started by: shelxt name to read name.ins and name.hkl, followed by any of the following switches on the same line (default settings in square brackets). The cell, types of element present and Laue group (but not space group or numbers of atoms) are taken from the .ins file. Only CELL, LATT, SYMM, SFAC and HKLF are read from this file. If -l is not set, the SYMM instructions set the Laue group. General: -l Laue group N (SADABS code). N=15 all hexagonal and trigonal N=16 monoclinic with a unique, N=17 monoclinic with c unique -tN use N threads, otherwise use 5 or max available, if less. -d highest resolution to be employed [-d0.8] -e fill out missing data to specified resolution [-eX] where X is max(0.8,d-0.1) and d is the observed resolution Phasing: -q structure factors Go=E^q*Fo^(1-q) [-q0.5] -iN NGo-(N-1)Gc map in dual space recycling [-i3] -o switch OFF Patterson superpostion (not recommended) -kN apply random omit every kth cycle [-k3] -fX randomly omit fraction X of atoms [-f0.3] -z sigma threshold for P1 peak-search [-z2.5] -uX tangent expansion for E>X after random omit [off] -v atomic volume threshold for P1 peak-search [-v13] -m initial number of P1 dual space iterations [-m100] -b spread factor for atom masks [-b3] -jX CFOM = 0.01*CC - X*R(weak) [-j1] -y CFOM = CHEM*CC (alternative to default -j1) [off] -xX accept if CFOM > X+0.01*max(20-m,0) where m is try number [-x0.65] CHEM is a 'chemical' figure of merit that should be between 1.0 (most reasonable) and 0.0 (awful). Currently the only option (-y or -y1) is the fraction of bond angles between 95 and 135 degrees ignoring the 20% highest and 10% lowest peaks. This is only useful for organic compounds and ligands, not for inorganics, but can be invaluable when CC and R(weak) fail to distinguish between correct and incorrect P1 solutions. Space group determination: -s"Name" space group (replace "/" by "_" e.g. -s"P2(1)_c"  [off]-c space group restricted to the Sohncke space groups [off] -n space group restricted to non-centrosymmetric [off] -w worst alpha gap for a possible solution [-w0.15] -p maximum number of atoms in full matrix, rest are blocked [-p20] -g smallest gap in R1 to best cent. for non-cent. SG [-g0.02] -h halt if R1 is less that this [-h0.08] -r radius around peak for density integration [-r0.7] -aX search ALL space groups in given Laue group with alpha < X [off] -a overrides -g, -h and -w, but not -c or -n; -a without a number is equivalent to -a0.3. If the default settings fail, try -e0.7, -y or -a if the CC is good but the solution is a mess, -q1 or -m1000 if all the CC values are less than 0.85. Also worth trying is truncating noisy outer data with -d. Please cite: G.M. Sheldrick (2015) "SHELXT - Integrated space-group and crystal-structure determination", Acta Cryst., A71, 3-8 (Open Access) if SHELXT proves useful. |
2樓2024-11-14 22:54:01
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 augusting 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] 求調(diào)劑 +4 | 熬夜的貓頭鷹 2026-03-02 | 4/200 |
|
|---|---|---|---|---|
|
|
[考研] 材料復(fù)試調(diào)劑 +6 | 學(xué)材料的點(diǎn) 2026-03-01 | 7/350 |
|
|
|
[考研] 化學(xué) 0703求調(diào)劑 總分293 一志愿211 +8 | 土土小蟲 2026-03-03 | 8/400 |
|
|
|
[考研] 0856材料與化工求調(diào)劑！ +3 | 化工考生111 2026-03-04 | 7/350 |
|
|
[考研] 295求調(diào)劑 +4 | 小賽不吃香菜 2026-03-04 | 4/200 |
|
|
|
[考研] 一志愿314求調(diào)劑 +7 | 202111120625 2026-03-03 | 7/350 |
|
|
|
[考研] 281求調(diào)劑 +3 | Y?l?h 2026-03-04 | 3/150 |
|
|
|
[考研]
材料325求調(diào)劑
 30+5
|
mariusuki 2026-03-02 | 10/500 |
|
|
|
[考研] 材料類考研調(diào)劑 +6 | gemmgemm 2026-03-01 | 7/350 |
|
|
|
[考研] 324求調(diào)劑 +4 | wxz2 2026-03-03 | 5/250 |
|
|
|
[考研] 清華大學(xué) 材料與化工 353分求調(diào)劑 +5 | awaystay 2026-03-02 | 6/300 |
|
|
|
[考研] 化工京區(qū)271求調(diào)劑 +7 | 11ing 2026-03-02 | 7/350 |
|
|
|
[考研] 0856材料求調(diào)劑 +12 | hyf hyf hyf 2026-02-28 | 13/650 |
|
|
|
[考研] 0856求調(diào)劑285 +11 | 呂仔龍 2026-02-28 | 11/550 |
|
|
|
[考博] 博士自薦 +4 | kkluvs 2026-02-28 | 5/250 |
|
|
|
[考研] 0856化工專碩求調(diào)劑 +15 | 董boxing 2026-03-01 | 15/750 |
|
|
|
[考研] 295求調(diào)劑 +8 | 19171856320 2026-02-28 | 8/400 |
|
|
|
[考研] 化工專碩342，一志愿大連理工大學(xué)，求調(diào)劑 +6 | kyf化工 2026-02-28 | 7/350 |
|
|
|
[考研] 調(diào)劑 +3 | 13853210211 2026-03-02 | 4/200 |
|
|
|
[碩博家園] 博士自薦 +7 | 科研狗111 2026-02-26 | 11/550 |
|