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    [热点] CSC & MSCA 博洛尼亚大学能源材料课题组博士/博士后招生|MSCA经费充足、排名优 雨念 2026-02-06 刚刚
    [MS] 【求助】请问castep做band structure中横坐标k的单位是什么? (5/799) magy22 2009-07-14 2009-07-14 19:02:48 by zhm_list
    [MS] 【求助】计算Born effective charges 出错? (1/212) B.C.Wang 2009-07-12 2009-07-14 17:50:38 by zyj8119
    [其他] 【求助】fullpro 能输入的XRD格式 (2/224) exram517 2009-07-13 2009-07-14 17:32:23 by zxzj05
    [MS] 【求助】怎么算表面的binding energy (3/427) agnes18 2009-07-14 2009-07-14 16:13:35 by ynu88
    [其他] 【分享】状态方程拟合 (1/462) cheerian 2009-07-14 2009-07-14 16:10:58 by zxzj05
    [MS] 【求助】怎样做参杂团簇轨道态密度图    ( 1 2 ) (15/1108) ccwhhs 2009-06-16 2009-07-14 11:53:23 by ccwhhs
    [MS] 【求助】在线等:关于ms的DMol3模块算出来的吉布斯自能 (2/337) greekgreekgeng 2009-07-04 2009-07-14 11:08:22 by dgcrcat
    [Abinit] [关贴]封贴 (11/394) wenjlu 2009-06-29 2009-07-14 09:30:54 by yy08
    [MS] 【求助】MS计算问题 (1/216) 肖明珠 2009-07-13 2009-07-14 00:43:03 by fuzp
    [MS] 【求助】做MS计算,电脑配置    ( 1 2 ) (10/888) seek269 2009-07-12 2009-07-13 19:11:57 by seek269
    [MS] 【求助】castep 总是出错,求解答 (4/731) 375713000 2009-07-12 2009-07-13 19:09:16 by fuzp
    [MS] 【求助】ms中的模块问题 (3/323) shaopeng6539 2009-07-13 2009-07-13 18:15:48 by yxcai
    [MS] 【求助】掺杂问题 (3/310) stou 2009-07-13 2009-07-13 13:27:46 by shelay
    [MS] 【求助】电荷分布 (8/644) jieweiwei 2009-03-21 2009-07-13 13:26:37 by shelay
    [MS] 【求助】有关castep的问题 (2/282) hzy900211 2009-07-09 2009-07-13 10:22:36 by meimeidyh
    [Vasp&Me ] 【求助】如何将能量外推至kT=0的情况? (0/225) 天棚元帅 2009-07-13 2009-07-13 10:21:55 by 天棚元帅
    [MS] 【求助】discover中出现job failed (1/188) lorl 2009-07-12 2009-07-13 08:39:58 by topten-gg
    【求助】[求助] MS,castep中计算DOS的展宽系数的单位 (4/480) zhaolz 2009-06-18 2009-07-13 08:37:50 by topten-gg
    [Siesta& ] 【求助】电极unit cell 大小设置 (3/274) fangyongxinxi 2009-07-12 2009-07-12 22:04:31 by fangyongxinxi
    [MS] 【求助】Materials-Studio for linux如何卸载 (2/1461) zhang_gucas 2009-07-09 2009-07-12 21:58:51 by fuzp
    [Vasp&Me ] 【求助】vasp4.6编译 (2/201) wangzg9292 2009-07-06 2009-07-12 21:56:47 by wangzg9292
    【求助】看看这句话是什么意思? (4/426) piaoran168 2009-07-03 2009-07-12 11:37:23 by piaoran168
    [Vasp&Me ] [求助] pgi编译器安装问题    ( 1 2 ) (15/967) nation1717 2009-03-03 2009-07-12 10:46:20 by zhangkun7581
    [其他] 【求助】请教大家一个赝势问题 (0/153) xiaoxue7002 2009-07-12 2009-07-12 09:34:34 by xiaoxue7002
    [Vasp&Me ] 【分享】使用MedeA做的部分文献,共26篇 (20/1829) moueor 2009-01-06 2009-07-11 23:25:56 by wyj9883
    [Vasp&Me ] 【求助】重金求助VASP5.2源程序和其对应的势!!!    ( 1 2 3 4 ) (33/3067) Wanghui6383 2009-06-05 2009-07-11 22:56:07 by wyj9883
    [Siesta& ] 【求助】优化时,如何正确设定固定原子 (2/427) fangyongxinxi 2009-07-10 2009-07-11 21:14:25 by fangyongxinxi
    [MS] 【求助】au_amu是什么意思 (0/391) pengxian_lu 2009-07-11 2009-07-11 16:28:19 by pengxian_lu
    [Vasp&Me ] 【讨论】晶格常数优化(考虑自旋和不考虑)    ( 1 2 3 ) (评阅+2) (26/1986) sunray55 2009-03-12 2009-07-11 11:38:10 by guanyazhuo
    [MS] 【求助】PDOS问题    ( 1 2 ) (15/991) shelay 2009-07-01 2009-07-11 10:52:13 by 六198
    [MS] 【求助】磁性材料问题 (4/468) shelay 2009-06-27 2009-07-11 10:43:12 by 六198
    [Siesta& ] 【求助】siesta中的atom程序该怎样编译 (3/558) Huanhuan5360 2009-05-05 2009-07-11 07:36:22 by hongjw04
    [Siesta& ] 【讨论】SIESTA算金属需要注意些什么阿 (2/309) beyondstar 2009-05-25 2009-07-11 07:34:20 by hongjw04
    [其他] 【求助】<orbital interactions in chemistry> (3/358) csfn 2009-06-30 2009-07-10 22:21:32 by yjr
    [Vasp&Me ] 【求助】vasp 可以算含4f电子的体系吗? (2/348) emily6526 2009-07-10 2009-07-10 17:54:42 by emily6526
    [MS] 【求助】掺杂建模问题    ( 1 2 ) (11/849) shelay 2009-07-08 2009-07-10 13:27:29 by combetter
    [Abinit] 【求助】ABINIT电荷密度 (2/242) whyyzf5725 2009-07-10 2009-07-10 11:59:23 by wenjlu
    [Abinit] 【求助】ABINIT热力学性质 (0/277) whyyzf5725 2009-07-10 2009-07-10 11:42:41 by whyyzf5725
    [Siesta& ] 【求助】ATK运行处错是怎么回事啊? (2/259) panjinbo87 2009-07-08 2009-07-10 11:06:03 by TIGERYZZ
    [MS] 【求助】振动频率求解方法 (2/233) shaopeng6539 2009-07-09 2009-07-10 10:31:47 by shaopeng6539
    [MS] 【求助】如何在模型中考虑负应力(拉力) (2/265) fangyongxinxi 2009-07-08 2009-07-10 09:22:22 by fangyongxinxi
    [MS] 【求助】有关Castep的 (8/391) hzy900211 2009-07-05 2009-07-09 22:46:57 by hzy900211
    [Siesta& ] 【讨论】HOMO和LUMO随偏压移动的物理本质 (5/636) fan0221 2009-05-12 2009-07-09 22:01:00 by fanjing_83
    [MS] 【求助】【求助】MS计算“光频声子”的问题 (2/191) lcl211 2009-07-07 2009-07-09 20:06:58 by wuchenwf
    [其他] 【求助】Gaussia读取hyperchem文件出错 (0/217) 贾茜 2009-07-09 2009-07-09 19:43:36 by 贾茜
    [MS] 【求助】MS进行粉末精修 (3/621) xuyawen3893 2009-07-07 2009-07-09 18:58:08 by lindlar0078
    [MS] 【求助】怎么根据带结构图判断导带价带满不满 (4/630) zhxd86 2009-07-08 2009-07-09 17:35:44 by yanzi8551
    [MS] 【求助】怎样对态密度进行积分运算 (4/925) yuandi1979 2009-07-09 2009-07-09 16:21:02 by cbFeng200881
    [MS] 【求助】energy计算失败 (6/436) shaopeng6539 2009-07-08 2009-07-09 15:35:51 by shaopeng6539
    [MS] 【求助】关于用discover分析纳米管弹性常数的问题 (0/186) kejecx 2009-07-09 2009-07-09 14:53:18 by kejecx
    [MS] 【求助】怎么建立薄膜模型 (3/471) ljhlj 2009-07-07 2009-07-09 14:46:38 by mouse3511
    [其他] 【求助】高手进来看下这是什么错,关于linux (1/160) xiaowandouer 2009-07-09 2009-07-09 14:38:11 by xiaowandouer
    [MS] 【求助】analysis后出错 (2/170) shaopeng6539 2009-07-09 2009-07-09 14:24:21 by shaopeng6539
    [其他] 【其他】第一性原理版暑期值班报名帖    ( 1 2 ) (金币≥65535)(12/107) wuchenwf 2009-07-04 2009-07-09 11:44:35 by freshgirl
    [Siesta& ] 【求助】问如何优化Two-Probe System构象并计算相关性质 (2/240) Hewei 2009-06-27 2009-07-09 08:14:18 by lyp0801
    [Vasp&Me ] 【求助】VASP 能带图的绘制 (2/585) 学员GfVvwa 2009-07-08 2009-07-09 07:58:18 by 六198
    [MS] 【求助】掺杂计算问题 (7/673) nicholasyp 2009-07-06 2009-07-09 05:38:45 by nicholasyp
    [MS] 【求助】AgZn3的晶格结构 (6/473) lljbest 2009-06-28 2009-07-08 22:26:02 by hchfox
    [MS] [关贴]【求助】MS4.1 Linux 版安装文件与授权文件 (1/263) davy1980 2009-07-08 2009-07-08 21:44:31 by amoxyz
    [Siesta& ] 【求助】在ATK环境下画能带图的一点小疑问 (5/444) wutingting5283 2009-07-07 2009-07-08 19:57:04 by wutingting5283
    [MS] 【讨论】一个关于基组设置的问题    ( 1 2 ) (13/837) wmm-11 2009-07-07 2009-07-08 18:09:39 by wmm-11
    [MS] 【求助】原子坐标导入问题 (1/281) singlefly 2009-07-08 2009-07-08 18:01:41 by 老虎大王
    [MS] 【求助】Ag-Zn 化合物的晶格参数及参考文献 (3/269) lljbest 2009-06-22 2009-07-08 16:27:52 by meimeidyh
    【求助】MS重新运行紧急求助 (3/216) yuandi1979 2009-07-08 2009-07-08 16:21:42 by yuandi1979
    [MS] 【求助】CASTEP几何优化中calculating total energy with cut-off of 330ev什么意思 (2/233) 学员TtYAjP 2009-07-08 2009-07-08 16:09:39 by meimeidyh
    [MS] 【求助】用discover能算什么性质 (1/158) shaopeng6539 2009-07-08 2009-07-08 16:07:07 by qasd
    [MS] 【求助】MS 中的*.kptaux文件 5 (0/233) amanda3536 2009-07-08 2009-07-08 15:13:32 by amanda3536
    [Vasp&Me ] 【求助】关于参杂氢键的建模问题 (4/367) xiong_eyecan 2009-07-08 2009-07-08 14:29:05 by 阿勇
    【求助】分析castep结果时出错,请求帮忙!奖金币2! (2/162) meimeidyh 2009-07-08 2009-07-08 14:16:21 by hebut
    [MS] 【求助】关于计算电离能、电子亲和势,以及单个电子的能量?    ( 1 2 ) (16/1443) wmm-11 2009-06-01 2009-07-08 13:57:53 by wmm-11
    [MS] 【求助】Castep光学计算 (2/303) 2008210014 2009-07-07 2009-07-08 12:57:08 by laohaoren2802
    [MS] 【分享】更快捷的表面创建方法 (评阅+1) (3/279) fuzp 2009-07-06 2009-07-08 11:11:22 by zhangfan2192
    [MS] 【讨论】电子结构图的制作    ( 1 2 ) (17/1543) sss3012 2009-06-25 2009-07-08 08:56:49 by qli0218
    [Vasp&Me ] 【求助】关于磁性计算    ( 1 2 ) (13/966) 含草 2009-06-14 2009-07-08 08:19:31 by 六198
    [MS] 【求助】在Castep计算中如何得到 enthalpy vs time 的图? (1/222) golden22 2009-07-08 2009-07-08 07:02:45 by condensed
    [其他] 【求助】2cpu机器配置及报价 (4/296) bearpow 2009-07-07 2009-07-07 21:55:20 by ytu_cyc
    [MS] 【求助】4H-SiC如何建模 (8/987) jiarenxu 2009-07-05 2009-07-07 19:53:40 by wendaoliuxu
    [MS] 【求助】求助P单晶和P2O5的空间群晶体结构 (4/546) s638638 2009-07-06 2009-07-07 19:49:30 by wendaoliuxu
    [MS] 【求助】有人用MS计算过红外光谱吗? (2/316) greekgreekgeng 2009-07-07 2009-07-07 19:46:22 by wendaoliuxu
    [MS] MS4.3 UPDATE1---------解决“this version has expired “ (4/297) zzgyb 2008-11-17 2009-07-07 11:29:30 by zxzj05
    [Vasp&Me ] 【求助】请问这个错误是什么情况??? (9/1141) 小艾丫丫 2009-07-05 2009-07-07 11:29:20 by zxzj05
    [Abinit] 【求助】abinit能算力常数矩阵吗?    ( 1 2 ) (11/789) oytxtu 2009-07-05 2009-07-07 11:28:57 by zxzj05
    [Vasp&Me ] 【求助】vasp+U计算时Nd的U和J应取多少,怎样获得? (1/365) zyjsky01 2009-07-06 2009-07-07 09:03:11 by liluyan
    [MS] 【求助】MS运行错误 (7/699) jghe 2009-07-06 2009-07-06 19:35:09 by zhaohscas1976
    [Vasp&Me ] 【讨论】U值是怎么确定的?    ( 1 2 ) (18/2360) zhangdelin0000 2009-06-23 2009-07-06 18:40:40 by zyjsky01
    [其他] 【求助】急求:组建机群的详细设置 (7/493) yxcai 2009-07-05 2009-07-06 17:32:08 by yxcai
    【求助】请教关于购买服务器的问题    ( 1 2 3 ) (29/1066) Ado 2009-06-16 2009-07-06 17:01:50 by ISYS
    [MS] 【求助】CASTEP表面优化报错,请教!! (2/332) haibo23 2009-07-04 2009-07-06 16:22:31 by mouse3511
    [MS] 【讨论】跑完动力学生成文件讨论 (4/322) shaopeng6539 2009-07-06 2009-07-06 13:01:51 by qasd
    [Vasp&Me ] 【讨论】求态密度的具体操作 (1/303) 405963512 2009-07-01 2009-07-06 09:41:51 by xiaojie7783
    [MS] 【求助】速度自相关函数分析问题 (6/632) shaopeng6539 2009-06-29 2009-07-06 08:54:35 by shaopeng6539
    [Vasp&Me ] 【讨论】磁性计算dos分析(参与有奖) (8/1010) leoaqu 2009-06-26 2009-07-06 08:06:35 by 六198
    [MS] mesodyn群, 67368399,欢迎加入! (3/316) index2008 2008-08-03 2009-07-05 18:32:01 by cucoo
    [其他] 【原创】zxzj05 斑竹,请来看一下,O(∩_∩)O哈哈~ (金币≥65535)(0/10) wangen994 2009-07-05 2009-07-05 16:51:00 by wangen994
    【求助】适合CASTEP计算的双原子离子晶体物质 (0/110) Huanhuan5360 2009-07-05 2009-07-05 16:35:57 by Huanhuan5360
    【求助】怎样在单胞中替换原子 (9/846) ping888 2009-06-07 2009-07-05 16:09:35 by ping888
    [MS] 【求助】大家推荐下适合用CASTEP计算双原子离子晶体的物质, (0/99) Huanhuan5360 2009-07-05 2009-07-05 15:22:41 by Huanhuan5360
    [MS] 【求助】MS4.4license问题 (7/1398) ljyang320 2009-06-27 2009-07-05 15:18:13 by topten-gg
    [Vasp&Me ] 【求助】铁电极化计算 (2/322) nownok 2009-07-05 2009-07-05 14:25:13 by nownok
    [MS] 【求助】DPD结果如何做X射线衍射? (2/219) Dream-weaver 2009-05-20 2009-07-05 13:24:32 by qasd
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