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	[MS] 【求助】CASTEP中怎樣構(gòu)建晶體聚合物呢？ (3/691)	qiaobo 2010-11-03	2011-05-02 21:42:17 by franch
[熱點(diǎn)]	一志愿東華大學(xué)控制學(xué)碩320求調(diào)劑	Grand777 2026-03-23	剛剛
	[MS] 【求助】做半導(dǎo)體能帶計(jì)算時要不要選中metal? (31/4534)	lbambool 2011-04-02	2011-05-02 20:06:05 by x163_yu
	[MS] [已完結(jié)]求助：CASTEP計(jì)算中 Metal 選項(xiàng)的作用 (5/3711)	pengjiutian 2011-04-21	2011-05-02 19:49:16 by x163_yu
	[MS] 【求助】能帶的K點(diǎn)路徑設(shè)置 (8/3413)	liuhongge1 2011-03-07	2011-05-02 14:29:33 by 1003307944
	[MS] [已完結(jié)]禁帶寬度 (1ST強(qiáng)帖+1)(2/992)	zd2011 2011-04-28	2011-05-02 13:31:39 by well-known
	[MS] 研究反應(yīng)機(jī)理，結(jié)果發(fā)現(xiàn)表面上的吸附是物理吸附 (6/1237)	liujie5631 2011-04-21	2011-05-02 09:18:13 by cavediger
	[MS] windows 下MS 中批量交作業(yè)計(jì)算 (2/481)	juty136 2011-04-29	2011-05-02 08:17:06 by zzy870720z
	[MS] [已完結(jié)]高壓下對BeCN2晶胞進(jìn)行幾何優(yōu)化 (1/559)	zzjjungle 2011-05-01	2011-05-02 02:40:30 by jghe
	[MS] [已完結(jié)]在K點(diǎn)優(yōu)化完結(jié)構(gòu)以后，計(jì)算能帶出錯提示，請大家?guī)兔Γ?/a> (1/305)	jdy19862002 2011-04-20	2011-05-01 22:07:57 by yaodu
	[MS] 【求助】castep計(jì)算水分子的IR時出現(xiàn)負(fù)的頻率，是什么原因？ (2/457)	piaoxue001 2010-12-23	2011-05-01 21:44:07 by yaoyinhua
	[MS] 【求助】表面層的問題 (評閱+1) (3/468)	cxlnjust 2011-04-07	2011-05-01 21:14:17 by yaodu
	[MS] 【求助】Dmol里的軌道截?cái)鄺l件與VASP中的截止能可以換算嗎？怎么換算？ (5/1226)	wang1234wxj 2010-11-16	2011-05-01 11:06:29 by wang1234wxj
	[MS] [已完結(jié)]ms在linux上運(yùn)行完以后的結(jié)果問題 (評閱+1) (2/392)	interwc 2011-04-20	2011-05-01 10:24:51 by zsl_321123
	[MS] [已完結(jié)]關(guān)于exothermicity的問題 (1/269)	zhuguomin1 2011-04-30	2011-05-01 08:17:57 by zhuguomin1
	[MS] 【求助】二氧化鈰的能帶結(jié)構(gòu)圖 (3/2528)	樹欲靜2009 2010-11-26	2011-04-30 22:33:41 by franch
	[MS] 【求助】用castep計(jì)算摻雜AlN出了問題 (2/492)	拍拍熊出隱刀 2011-04-01	2011-04-30 17:10:06 by xd星期八
	[MS] [已完結(jié)]可不可以沿X方向建立layer? (5/847)	yq2240711 2011-04-29	2011-04-30 15:37:19 by yaodu
	[MS] 分享一篇第一性原理計(jì)算的石墨烯和硼化氮復(fù)合材料 (評閱+2) (1/480)	zsl_321123 2011-04-29	2011-04-30 09:06:32 by jinzhulin000
	[MS] [已完結(jié)]higher symmetry&p1 symmetry (3/1423)	qiudong1009 2011-04-29	2011-04-29 18:14:22 by fzx2008
	[MS] [已完結(jié)]前輩們，剛接觸CASTEP，虛心請教幾個基礎(chǔ)問題~~ (1/504)	wxxvip 2011-04-29	2011-04-29 17:00:33 by souledge
	[MS] 【求助】MS安裝中g(shù)ateway 的問題 (2/493)	ese 2011-04-28	2011-04-29 16:54:37 by ese
	[MS] [已完結(jié)]Dmol計(jì)算中K-point設(shè)置問題 (2/977)	yufengjiayou 2011-04-28	2011-04-29 15:46:04 by yufengjiayou
	[MS] 【求助】如何根據(jù)優(yōu)化好的結(jié)構(gòu) 計(jì)算合金的晶格常數(shù)？ (2/929)	rose_marry 2011-04-11	2011-04-29 12:15:10 by James_ever
	[MS] [已完結(jié)]各位好心人，給一個MS5.0的ls_license_vs2008.dll下載鏈接吧 (1/543)	xiaoqiu007 2011-04-29	2011-04-29 10:44:53 by zsl_321123
	[MS] [已完結(jié)]surface energy 的問題 (1ST強(qiáng)帖+1)(2/546)	zhuguomin1 2011-04-29	2011-04-29 10:04:55 by zhuguomin1
	[MS] 請教各位高手，用CASTEP計(jì)算時，對于元素部分取代時如何對比前后DOS？ (1/818)	haoyp 2011-04-28	2011-04-28 21:39:53 by css8170
	[MS] 【求助】咨詢有關(guān)Dmol中Deformation charge differences介紹或計(jì)算的文獻(xiàn) (1ST強(qiáng)帖+1)(1/358)	天棚元帥 2010-07-16	2011-04-28 16:15:13 by zsl_321123
	[MS] [已完結(jié)][關(guān)貼]用DMOL3可以算分子的熒光性質(zhì) (1/464)	cg陳 2011-04-26	2011-04-28 15:40:55 by cg陳
	[MS] [已完結(jié)]Dmol進(jìn)行結(jié)構(gòu)優(yōu)化，calculate按鈕是灰色的，怎么回事 (6/1451)	qi-cheng 2011-04-26	2011-04-28 15:39:59 by qi-cheng
	[MS] [已完結(jié)]DOS 態(tài)密度怎么看？ (4/2451)	yoyo103108 2011-04-28	2011-04-28 11:24:34 by yoyo103108
	[MS] [已完結(jié)]收斂問題提示 (1/319)	crystalgirl1 2011-04-23	2011-04-28 10:50:05 by crystalgirl1
	[MS] [已完結(jié)]建立超飽的問題 (3/877)	qiudong1009 2011-04-27	2011-04-28 10:23:42 by yaodu
	[MS] dmol3 binding energy total energy (1/1165)	scq123 2011-04-25	2011-04-28 10:23:39 by scq123
	[MS] [已完結(jié)]關(guān)于費(fèi)米能的計(jì)算問題 (3/569)	ese 2011-04-27	2011-04-28 10:11:51 by yaodu
	[MS] [已完結(jié)]計(jì)算TiO2表面缺陷~ (0/568)	yoyo103108 2011-04-28	2011-04-28 09:40:01 by yoyo103108
	[MS] 【求助】castep計(jì)算失敗如何查找原因 (4/1409)	handanfxp 2009-11-29	2011-04-27 23:06:02 by yaodu
	[MS] 【求助】use symmetry or not (3/1238)	mountwar 2011-04-03	2011-04-27 22:23:06 by yaodu
	[MS] 【求助】求教，為什么加入Co元素后，光電導(dǎo)率會下降 (2/359)	zhangzhiweia 2011-03-05	2011-04-27 21:41:55 by buct2010
	[MS] 【求助】Dmol出現(xiàn)虛頻，對后續(xù)性質(zhì)計(jì)算有影響嗎？ (9/2162)	shengfengyu 2010-05-04	2011-04-27 21:39:48 by jinzhulin000
	[MS] [已完結(jié)]搜過渡態(tài)查看虛頻為什么不能點(diǎn)calculation (1/307)	liujie5631 2011-04-19	2011-04-27 21:22:02 by yemiaoqiang
	[MS] 【求助】MS5.0中Morphology模塊中AE模型 (2/933)	angelfirst 2010-09-09	2011-04-27 21:09:14 by franch
	[MS] 【求助】dmol中的“有效勢”和"軌道電子密度"這兩個輸出結(jié)果在哪？ (1/404)	zsl_321123 2010-05-28	2011-04-27 19:30:57 by zengfp_buct
	[MS] 【求助】dmol 計(jì)算參雜過渡元素吸附 (1/239)	lishufei 2010-10-08	2011-04-27 19:17:58 by zengfp_buct
	[MS] 【求助】Dmol性質(zhì)計(jì)算后如何分析 (3/778)	nnwang 2011-04-05	2011-04-27 19:06:18 by zengfp_buct
	[MS] [已完結(jié)]MS在集群上安裝問題 (1/257)	xiaohuatian 2011-04-27	2011-04-27 16:22:55 by youzhizhe
	[MS] [已完結(jié)][關(guān)貼]關(guān)于Al3Ti-LI2晶胞的構(gòu)建問題。。。加上對稱性后跟文獻(xiàn)上描述的不一樣。 (0/1694)	zfy19861010 2011-04-27	2011-04-27 14:13:15 by zfy19861010
	[MS] [已完結(jié)]有關(guān)體變模量的問題 (5/1187)	nwx_ky 2011-04-25	2011-04-27 12:19:59 by babaleo
	[MS] [已完結(jié)]求助 (0/249)	cocoling 2011-04-27	2011-04-27 10:49:52 by cocoling
	[MS] 【求助】MS問題 (5/574)	cmdrz 2011-04-08	2011-04-27 10:41:50 by franch
	[MS] [已完結(jié)]生物體怎樣計(jì)算磁性 (0/253)	qianxia 2011-04-27	2011-04-27 10:27:14 by qianxia
	[MS] 【求助】CASTEP里溫度對結(jié)構(gòu)的影響怎么做 (7/1997)	bb20052006 2010-05-19	2011-04-27 10:10:57 by bjdyadx
	[MS] [已完結(jié)]gallium金屬的坐標(biāo)查不到 (2/303)	kexin74 2011-04-26	2011-04-26 23:31:41 by howberg
	[MS] [已完結(jié)]嵌入原子勢（EAM） (3/968)	seyou 2011-04-26	2011-04-26 21:20:11 by seyou
	[MS] 【求助】弱弱的一個問題，請問怎么在ＭＳ中畫氫自由基和氫原子 (1/1697)	xiaoqian830606 2011-02-25	2011-04-26 19:23:16 by wzh871115
	[MS] [已完結(jié)]在castep中如何計(jì)算Mg表面吸附的氫原子的振動頻率？ (0/1351)	729267452lgl 2011-04-26	2011-04-26 16:03:50 by 729267452lgl
	[MS] 探討石墨烯帶隙與超包形狀的關(guān)系？ (9/1429)	frank_zhan 2011-04-19	2011-04-26 12:27:29 by 賀儀
	[MS] [已完結(jié)]在castep里怎么計(jì)算charge density（電荷密度）呢？ (1/1775)	frank_zhan 2011-04-26	2011-04-26 10:42:01 by yaodu
	[MS] 【求助】ms中如何假如勢函數(shù)，比如EAM，比如自己修改過的勢函數(shù)。 ( 1 2 ) (12/2550)	hooge 2010-10-11	2011-04-26 10:05:06 by hooge
	[MS] 【求助】何處可以查到無極小分子的鍵長和鍵角？ (1/359)	suyi20466975 2010-12-24	2011-04-26 10:03:20 by suyi20466975
	[MS] 【求助】計(jì)算不收斂 (3/630)	convenient 2011-03-21	2011-04-26 09:48:04 by convenient
	[MS] 【求助】磁性 (4/503)	meimeinn 2011-01-16	2011-04-26 09:19:48 by meimeinn
	[MS] [關(guān)貼]【求助】請問用MS如何建立離子 (1/1093)	水之源 2011-04-14	2011-04-26 08:45:18 by 水之源
	[MS] 【求助】MS中color maps設(shè)置時的問題 (1/956)	shiyiwenren 2011-01-07	2011-04-26 08:43:39 by shiyiwenren
	[MS] [已完結(jié)]誠問怎么給空位加電荷？ ( 1 2 ) (16/2416)	wwgaochao 2011-04-23	2011-04-26 04:46:03 by stractor
	[MS] [已完結(jié)]關(guān)于稀磁半導(dǎo)體的磁性分析 (3/912)	dragon0508 2011-04-25	2011-04-25 23:19:35 by buct2010
	[MS] 【求助】求助離子液體建立盒子是的參數(shù) (8/1122)	萱月琪琪 2011-04-11	2011-04-25 22:50:49 by cavediger
	[MS] [已完結(jié)]dmol 如何計(jì)算磁矩和每個原子各軌道的電荷 (0/379)	yshl7237 2011-04-25	2011-04-25 22:46:07 by yshl7237
	[MS] 【求助】固體晶格中各熱力學(xué)量的物理意義 (5/1269)	lgl615427 2011-04-13	2011-04-25 20:18:10 by lgl615427
	[MS] [已完結(jié)]對于top位吸附，初始放置的原子鍵長不同，收斂值也不同 (2/335)	kyhk0722 2011-04-25	2011-04-25 16:43:01 by kyhk0722
	[MS] 【求助】那位大俠用過ONETEP 請教 (2/494)	wangth08 2011-01-10	2011-04-25 16:27:06 by 花魅山青
	[MS] 【求助】請教高手，能帶圖為什么是紅色的？標(biāo)志的beta？這是怎么回事呢？ (13/1418)	尹珺加油 2011-03-18	2011-04-25 14:47:20 by 尹珺加油
	[MS] 【求助】castep計(jì)算吸收譜異常的原因 (8/928)	wuli8 2010-04-12	2011-04-25 13:29:54 by cenwanglai
	[MS] 【求助】電子密度圖怎么畫成這樣子呢 (7/1486)	姚姍姍 2010-11-01	2011-04-25 12:22:54 by suyi20466975
	[MS] [已完結(jié)][關(guān)貼]在CASTEP中用calculation計(jì)算時老是出現(xiàn)的錯誤提示 (2/907)	小珂珂 2011-04-25	2011-04-25 10:50:56 by awmc2008
	[MS] [已完結(jié)]幫幫忙，急用 (0/169)	nwx_ky 2011-04-25	2011-04-25 10:47:38 by nwx_ky
	[MS] 【求助】關(guān)于結(jié)構(gòu)優(yōu)化 (7/1080)	05111034 2011-04-15	2011-04-25 08:58:59 by 05111034
	[MS] 【求助】mulliken population物理含義 (5/3797)	wzh上善若水 2010-07-26	2011-04-25 08:30:02 by liangziguangxue
	[MS] 【求助】請問用CASTEP怎么建立In2O3的模型立方鐵錳礦結(jié)構(gòu)怎么建立 (1/612)	chuyong 2011-04-13	2011-04-24 21:39:47 by franch
	[MS] 【求助】將高斯中的mol格式的文件導(dǎo)入MS以后，要做castep計(jì)算，還要做什么？ (2/691)	candyji 2011-02-17	2011-04-24 21:33:52 by franch
	[MS] [已完結(jié)]求助：這幾項(xiàng)能量值的區(qū)別在哪里 (4/382)	pengjiutian 2011-04-22	2011-04-24 21:14:59 by franch
	[MS] [已完結(jié)]dmol 算軌道問題 (0/310)	yshl7237 2011-04-24	2011-04-24 20:19:14 by yshl7237
	[MS] [已完結(jié)]在GULP模塊中計(jì)算某一種元素的聲子態(tài)密度 (0/406)	li_jinchun 2011-04-24	2011-04-24 19:39:38 by li_jinchun
	[MS] 用origin怎么畫能帶圖 (0/1104)	mk1599 2011-04-24	2011-04-24 16:11:51 by mk1599
	[MS] [已完結(jié)]MS能否計(jì)算遠(yuǎn)紅外的反射譜？ (0/227)	freshman8185 2011-04-24	2011-04-24 11:27:39 by freshman8185
	[MS] 【求助】dos圖分析求助 (2/343)	convenient 2011-01-06	2011-04-24 10:12:56 by buct2010
	[MS] 【求助】castep 結(jié)構(gòu)優(yōu)化 (3/1067)	飄在空中的雨 2011-04-11	2011-04-23 20:48:13 by yaodu
	[MS] 【求助】如何實(shí)現(xiàn)晶包摻雜2個過渡金屬原子 (金幣≥20)(2/89)	yguangrui 2011-04-17	2011-04-23 15:31:59 by ahu1221
	[MS] [已完結(jié)][關(guān)貼]哪位大俠幫忙？MS作業(yè)提交不了 (2/273)	navyzhang 2011-04-21	2011-04-23 12:42:06 by navyzhang
	[MS] [已完結(jié)]沒坐標(biāo)怎么辦？ (1/226)	interwc 2011-04-22	2011-04-22 23:06:13 by bingmou
	[MS] [已完結(jié)]求助：怎樣計(jì)算含有三種元素晶體的能量 (9/1262)	pengjiutian 2011-04-20	2011-04-22 22:19:55 by seyou
	[MS] 【求助】MS中MAX SCF cycle 怎么設(shè)定? (5/1935)	ican 2011-03-03	2011-04-22 18:19:56 by qiudong1009
	[MS] [已完結(jié)]MS分子模擬過渡金屬離子和分子的配位，可行性 (1/371)	zhangdongx 2011-04-21	2011-04-22 12:06:55 by zhangdongx
	[MS] castep (0/243)	mk1599 2011-04-22	2011-04-22 11:18:24 by mk1599
	[MS] [已完結(jié)]【求助完成】關(guān)于PBE泛函的問題 (1/2170)	fangyuan5687 2011-04-22	2011-04-22 10:22:48 by aaq2800
	[MS] [已完結(jié)]介孔炭模擬 (7/338)	alfalfaxc 2011-04-20	2011-04-22 10:16:23 by alfalfaxc
	[MS] [已完結(jié)]比較能量問題 (2/293)	nwx_ky 2011-04-21	2011-04-22 09:49:26 by nwx_ky
	[MS] 【求助】HOMO and LUMO (2/393)	jinzhulin000 2011-04-13	2011-04-22 09:13:22 by jinzhulin000
	[MS] [已完結(jié)]計(jì)算 (0/140)	朱雪婷 2011-04-22	2011-04-22 09:11:07 by 朱雪婷