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    [热点] 申请2026年博士 wangduo1127 2025-12-14 刚刚
    【讨论】关于brillouin zone插值 (2/134) lvjian8596 2009-03-02 2009-03-02 18:23:11 by lvjian8596
    [MS] 【求助】磁性计算 3 (5/486) 学员H1RkcJ 2008-11-20 2009-03-02 18:18:27 by xiaoboy185
    【求助】：关于团簇上分子吸附的中文核心 (2/144) goodman959 2009-03-02 2009-03-02 17:37:31 by goodman959
    【求助】如何得到晶体场劈裂能 (评阅+2) (7/1412) 灯塔守望者 2008-12-27 2009-03-02 17:28:36 by doudouding
    [MS] 【求助】谁有Cerius two 软件，帮忙把叶蜡石的分子模型导出一下 (1/165) fyz_ok 2009-03-02 2009-03-02 17:15:50 by zxzj05
    [Vasp&Me ] 求助：功函数 (2/273) 小小金书签 2009-03-01 2009-03-02 17:03:36 by cbFeng200881
    [MS] MS中如何由粉末的XRD衍射峰反算机体结构 (评阅-2) (1/126) Ice163 2009-03-02 2009-03-02 16:28:21 by zxzj05
    [求助]反铁磁与亚铁磁 (5/380) mermaid1128 2009-02-25 2009-03-02 16:23:12 by xiaomagh
    [Abinit] 求助 (评阅-2) (1/94) ssttssqq9118 2009-03-02 2009-03-02 15:50:49 by zxzj05
    [求助]向前辈讨教incar输出的数据的可靠性 (5/764) 小小金书签 2009-02-28 2009-03-02 13:57:20 by 小小金书签
    [MS] [求助]含时密度泛函理论 (2/266) study163 2009-03-02 2009-03-02 12:31:47 by zxzj05
    [MS] 【求助】Discover里面怎么计算偶极矩和极化率？ (0/143) wwj_0905 2009-03-02 2009-03-02 10:33:42 by wwj_0905
    【求助】关于berry 相 (7/448) wwj_0905 2009-01-12 2009-03-02 10:07:46 by wwj_0905
    [MS] 【求助】CASTEP计算金属化合物的热力学性质 (1/268) nicholasyp 2009-03-02 2009-03-02 09:48:35 by crante
    [MS] [求助]菜鸟请教：MS构建表面问题 (1/194) stray07 2009-03-01 2009-03-01 20:42:35 by zyj8119
    [Vasp&Me ] 【求助】请教关于做分子动力学晶胞大小选择的要求。 (评阅+2) (7/970) limaojlu 2009-02-25 2009-03-01 20:07:42 by limaojlu
    [MS] [求助]怎样建一端封闭的SWCNT (6/249) jianchaoyv2651 2009-02-26 2009-03-01 18:12:38 by effi903
    [MS] 【求助】MS4.3网关问题 (7/272) 后天一 2009-02-27 2009-03-01 17:56:49 by 后天一
    [MS] 求助：顺磁性计算设置问题 (4/399) qx08131989 2009-02-28 2009-03-01 13:11:43 by spur
    [MS] [求教]dmol3中计算轨道形状的问题. (1/237) deadbook 2009-03-01 2009-03-01 12:48:54 by deadbook
    [MS] [求助]如何计算化学势 (3/335) puchunying 2009-02-27 2009-03-01 11:56:42 by 心宁
    [MS] [求助]在MS中怎样改变键长和键角 (3/2182) jianchaoyv 2009-03-01 2009-03-01 11:27:27 by qasd
    ［求助］我编译通过的VASP计算怎么不收敛！ (5/603) huangyc 2009-02-28 2009-03-01 10:35:06 by hakuna
    [其他] [关贴]【有奖调查】新学期，新打算！(金币发放中,最后一天………)    ( 1 2 3 4 5 6 .. 8 ) (73/1039) wuli8 2009-02-14 2009-03-01 09:04:12 by 如水似冰
    [MS] [求助]用castep优化构形出错 (4/454) hxwyy2005 2009-02-27 2009-03-01 08:07:34 by hxwyy2005
    [MS] 求助：MS中如何求比体积，比容 (1/87) 点点儿 2009-02-28 2009-03-01 02:16:06 by fyz_ok
    【求助】哪有AgZn3的晶体结构啊 (6/188) 学员H1RkcJ 2009-02-24 2009-02-28 22:20:57 by zw_tju
    [MS] [求助]Chelpg是ms里什么电荷？ (0/102) zyj8119 2009-02-28 2009-02-28 21:39:45 by zyj8119
    [MS] [关贴]求助：DOS分析（急）    ( 1 2 ) (10/954) qx08131989 2009-02-26 2009-02-28 20:30:46 by kuner
    [MS] 【20金币求助】VISTA下MS安装问题 8 (6/433) 林林7356 2009-02-26 2009-02-28 18:45:07 by 林林7356
    [MS] [求助]这个模型怎么建立？？ 8 (2/216) 黄随便 2009-02-27 2009-02-28 17:42:52 by 黄随便
    [Vasp&Me ] 求助 (评阅-2) (0/70) hbl626 2009-02-28 2009-02-28 14:51:02 by hbl626
    【救助】请教个问题 (5/425) channe 2009-02-25 2009-02-28 14:15:20 by channe
    [MS] DMOL3 (评阅-2) (2/218) pqd888 2009-02-28 2009-02-28 09:48:59 by crante
    【求助】Cerius2软件 2 (5/682) hongchen973 2009-02-26 2009-02-28 09:39:30 by madonion
    求vasp中文说明手册 (评阅-2) (4/576) lizy715 2009-02-18 2009-02-27 20:42:01 by lizy715
    [MS] 【求助】如何把一个弯曲的高分子链拉直啊？    ( 1 2 ) (12/1088) xiao2008zhu 2008-04-24 2009-02-27 17:24:55 by fyz_ok
    [Wien2k& ] k-mesh and real space mesh 3 (评阅-2) (0/130) ylyan 2009-02-27 2009-02-27 15:45:44 by ylyan
    [MS] [求助]急！复合氧化物方面的模拟和计算 (1/105) michelle8812 2009-02-27 2009-02-27 14:10:59 by zxzj05
    [MS] 【求助】CASTEP计算不收敛 2 (3/541) yyjcathy 2009-02-27 2009-02-27 14:09:28 by zxzj05
    [MS] [求助]ms怎么在server console中递交远程任务？ (0/93) zyj8119 2009-02-27 2009-02-27 11:10:52 by zyj8119
    [Vasp&Me ] 【求助】WARNING: Sub-Space-Matrix is not hermitian in DAV…… (3/1111) gaofenglili 2009-02-17 2009-02-26 23:32:56 by gaofenglili
    【求助】关于CASTEP的详细教程和案例 (3/808) aylayl08 2008-03-26 2009-02-26 21:53:18 by liyunsuo
    [MS] [求助]Material Studio没法用鼠标转动晶胞的问题！ (6/1001) rave_sun 2009-02-25 2009-02-26 20:41:57 by rave_sun
    【求助】原子电子组态如何设置 (3/436) doudouding 2009-02-25 2009-02-26 20:00:17 by zxzj05
    ［求助］这种情况能续算吗 (5/388) huangyc 2009-02-25 2009-02-26 19:01:25 by xiaomagh
    [求助]vasp计算单个Ni原子能量不收敛问题    ( 1 2 ) (15/2076) leongxf 2008-06-27 2009-02-26 16:40:17 by ilyx8050
    【求助】：PBS的qsub是否有类似sync参数的功能？ (3/293) madlee 2009-02-19 2009-02-26 16:33:06 by madlee
    【求助】dmol团簇计算 3 (2/195) 151749364 2009-02-26 2009-02-26 16:13:34 by study163
    [MS] 【求助】MS4.3-CASTEP多核并行的CPU占用率 (3/459) newton-HIT 2009-02-26 2009-02-26 14:06:58 by newton-HIT
    [Siesta& ] [求助]请教LUMO，HOMO计算 (1/325) vboyz 2009-02-25 2009-02-26 11:58:00 by zdhlover
    [MS] 【求助】关于discover模块的计算范围 1 (0/101) wwj_0905 2009-02-26 2009-02-26 11:53:45 by wwj_0905
    [MS] 【求助】 (1/91) zitong 2009-02-26 2009-02-26 09:52:57 by hadone
    [MS] 【求助】关于坐标的固定 (1/138) doudouding 2009-02-25 2009-02-25 20:53:18 by awpsr
    【求助】supercell里怎么加间隙原子啊 (5/567) nicholasyp 2009-02-25 2009-02-25 19:50:04 by puchunying
    [MS] 【求助】MS可否得到各轨道电子占据数？ 3 (0/181) qktscdx 2009-02-25 2009-02-25 19:48:54 by qktscdx
    [MS] [求助] 关于MS4.3使用hpmpi进行多节点并行运算的问题 (金币≥1)(6/220) dlyao 2009-02-18 2009-02-25 19:43:41 by dlyao
    [MS] [求助]MS发表论文评审意见讨论 6 (5/474) 大匠文莽 2009-02-25 2009-02-25 17:48:25 by 大匠文莽
    [MS] 求助 怎么样从ICSD库导入结构到material studio 4.2 中 (8/741) qinjun586 2009-02-25 2009-02-25 17:24:51 by qinjun586
    [MS] 【求助】计算液体分子的软件 7 (3/261) hongchen973 2009-02-24 2009-02-25 16:52:46 by hongchen973
    【求助】CPU的占用率为0%的原因 (4/278) puchunying 2009-02-20 2009-02-25 16:49:18 by shan204
    [MS] (求助)CASTEP几何优化失败 (3/1650) crante 2009-02-25 2009-02-25 16:47:10 by 老虎大王
    [MS] [求助]ms怎么分析氢键？ (3/551) zyj8119 2009-02-24 2009-02-25 14:51:57 by 466902981
    [MS] [求助]怎样在SWCNT里加入水分子或带电离子 (5/385) jianchaoyv 2009-02-21 2009-02-25 14:34:39 by zxzj05
    [MS] [求助]关于ZnO结构构建 (3/435) sunday6392 2009-02-25 2009-02-25 14:04:56 by 心宁
    [MS] 关于dmal计算 (评阅-2) (5/497) 283208234 2009-02-25 2009-02-25 11:10:54 by madonion
    [MS] 《求助》ms不给算 (6/376) xiaoboy185 2009-02-23 2009-02-25 11:02:24 by giep2008
    [MS] 【求助】关于spin unristricted的选择问题 (9/890) wwj_0905 2009-02-24 2009-02-25 10:35:27 by wwj_0905
    [MS] 【求助】non-bond的问题 2 (1/85) 小~可 2009-02-24 2009-02-25 10:33:38 by 小~可
    [MS] [求助]询问关于发表文章 (2/180) jianchaoyv 2009-02-25 2009-02-25 09:55:24 by zdhlover
    [MS] [求助]MS的GULP模块计算表面能和attachment energy (3/395) michelle8812 2009-01-15 2009-02-25 09:23:00 by michelle8812
    [Vasp&Me ] 【求助】关于vasp交换关联项的设置 (3/489) hadone 2009-02-24 2009-02-25 08:08:26 by hadone
    【讨论】ISIF设置与能量的关系    ( 1 2 ) (评阅+3) (17/1512) nkleof 2008-12-08 2009-02-24 21:28:52 by luckstar05
    [MS] 【分享】自旋多重度的定义及常用软件设置方法 (0/1783) zxzj05 2009-02-24 2009-02-24 21:05:53 by zxzj05
    [Vasp&Me ] ［求助］vasp中静水压如何设置 20 (1/449) dudu211 2008-10-13 2009-02-24 17:34:10 by tfh00
    [Vasp&Me ] 【求助】请教各位vasp的波函数怎么读出来？ 5 (3/870) tfh00 2009-01-13 2009-02-24 17:10:25 by channe
    [Vasp&Me ] 【求助】外加电场 (2/212) cuijieccjj 2009-02-16 2009-02-24 17:06:06 by channe
    【求助】大家有没见过这个warning (8/751) channe 2009-02-16 2009-02-24 17:02:10 by channe
    [Wien2k& ] 『求助』wien2k编译问题 (4/453) bearpow 2009-02-21 2009-02-24 16:39:18 by shiy
    [其他] 帮忙文献 (评阅-2) (0/42) pqd888 2009-02-24 2009-02-24 16:09:17 by pqd888
    【求助】半导体缺陷离化能计算公式的问题 (评阅+2) (6/1515) cos60 2008-12-01 2009-02-24 14:59:52 by cbFeng200881
    [Abinit] 【分享】ABINIT 2009 - 4th developer workshop (评阅+4) (1/256) zxzj05 2009-02-13 2009-02-24 14:50:04 by 狼狼乾坤
    [MS] MS与临界性质 (评阅-2) (0/107) pqd888 2009-02-24 2009-02-24 14:44:53 by pqd888
    [Abinit] [分享]abinit系统管理转变 (2/238) zxzj05 2009-02-22 2009-02-24 14:43:03 by 狼狼乾坤
    [求助]谁有MedeA，能共享一下吗？很想感受下这个软件的强大！ (8/669) amynliou 2009-02-14 2009-02-24 14:34:49 by cbFeng200881
    【求助】铀表面测试的时候遇到的若干问题 (7/302) dazao 2009-02-21 2009-02-24 14:28:31 by cbFeng200881
    [MS] Dmol3计算 (评阅-2) (3/320) pqd888 2009-02-21 2009-02-24 14:22:53 by pqd888
    [MS] [求助]: 关于CASTEP计算的两个问题 (0/162) giep2008 2009-02-24 2009-02-24 14:00:21 by giep2008
    [MS] 【求助】castep计算出错 (8/661) 守望者7981 2009-02-23 2009-02-24 13:32:34 by css8170
    [MS] 【求助】CASTEP软件问题 (3/528) nicholasyp 2009-02-24 2009-02-24 12:17:17 by zxzj05
    [MS] (求助)CASTEP中选了自旋的问题 (2/161) crante 2009-02-24 2009-02-24 12:09:56 by zxzj05
    [Vasp&Me ] 求助：vasp编译出错 (1/151) liluyan 2009-02-24 2009-02-24 11:06:25 by liluyan
    [MS] MS_mannual_ (1/221) zjj760120 2009-02-23 2009-02-24 10:47:43 by wuli8
    [Wien2k& ] 求助！wien2k运行的错误 (0/143) wysong 2009-02-24 2009-02-24 09:44:46 by wysong
    【求助】vasp计算能带问题 (5/806) channe 2009-02-23 2009-02-23 23:12:40 by channe
    [MS] 【求助成功】单个原子能量如何计算 (4/432) doudouding 2009-02-23 2009-02-23 22:28:53 by amynliou
    [MS] 氮化硼在CASTEP的弹性常数的整个计算流程 (评阅+2) (0/316) zjj760120 2009-02-23 2009-02-23 22:28:43 by zjj760120
    【求助】ms没有对应于F的力场怎么办？ (2/127) zyj8119 2009-02-23 2009-02-23 20:10:51 by zyj8119
    【求助】linux重装后其它盘的文件丢失 (1/81) sizj 2009-02-23 2009-02-23 17:22:58 by 天空空
    【求助】谁能提供一个非立方结构的k点测试脚本，可以使用的。 (4/350) shxincui518 2009-02-21 2009-02-23 13:59:44 by CMS7810
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