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[热点] filecode cratir 2026-08-16 刚刚
[QE(Pwsc ] [已完结]请问谁有碳的LDA-Troullier-Martin的模守恒赝势 (0/397) 学员UKbkc5 2012-06-18 2012-06-18 10:36:46 by xijinyang
[MS] [已完结]求查ICSD，La2Ti2O7，谢谢 (2/703) wuguohao111 2012-06-17 2012-06-18 09:40:01 by wuguohao111
[Vasp&Me ] [已完结]vasp5.2.2计算大体系出错 (9/2751) liliangfang 2012-06-10 2012-06-17 22:48:03 by souledge
[MS] [已完结]有没有关于态密度偏移的文章 金属间化合物的 (0/397) hwceng0816 2012-06-17 2012-06-17 21:15:21 by hwceng0816
[Vasp&Me ] [已完结]vaspVTST安装出现这样的错误，是什么原因 (9/2898) sunxuancheng 2012-03-17 2012-06-17 18:50:17 by qphll
[其他] [已完结]求烟台大学计算会议的PPT (1/574) HSE06 2012-06-17 2012-06-17 14:34:30 by youzhizhe
[Vasp&Me ] [已完结][关贴]求助VASP5.2.11软件    ( 1 2 ) (11/1646) 花无刺 2012-06-15 2012-06-16 22:44:07 by 花无刺
[MS] [已完结]ms安装出现“0x69ba3a96”引用的“0x0000”内存，不能为written，求解释 (4/917) wuliaojboy 2012-06-16 2012-06-16 20:06:53 by 陆仁璋
[其他] [已完结]请教大家 正常的Si-C单键键长是多少？ (1/1406) stewart1922 2012-06-16 2012-06-16 18:01:06 by liliangfang
[MS] [已完结]CASTEP态密度图分析 (0/364) hwceng0816 2012-06-16 2012-06-16 10:14:49 by hwceng0816
[热点前沿 ] [已完结]什么是unbound state ？ (0/364) beyondstar 2012-06-16 2012-06-16 07:00:49 by beyondstar
[Vasp&Me ] [已完结]弹性常数计算中用原包体积还是晶包体积？ (9/2796) yxz476440843 2012-06-09 2012-06-15 20:24:32 by mousekingadv
[Vasp&Me ] [已完结]GGA (1/687) fjfuzhou 2012-06-15 2012-06-15 20:13:20 by mousekingadv
[Vasp&Me ] [已完结]求AlN计算弹性常数的INCAR, OLDPOS, KPOINTS, defvector.f，optimize脚本文件 (2/1200) 洋洋1984 2012-05-29 2012-06-15 17:00:14 by 洋洋1984
[Wien2k& ] [已完结][font=宋体]求wien2k软件 最好是windows版的[/font] (1/615) 895841685 2012-03-25 2012-06-15 14:04:46 by liuxiaocunde
[MS] [已完结]计算弹性常数中出现错误 (0/367) gouziguai945 2012-06-15 2012-06-15 09:50:37 by gouziguai945
[Siesta& ] [已完结]请教测试贋势时的一个问题 (1/431) xiongxiong5712 2012-05-17 2012-06-15 09:25:21 by sdwawa
[MS] [已完结]键结构没有收敛是什么原因呢？ (4/646) 魏海玲2011 2012-06-13 2012-06-15 08:50:43 by 魏海玲2011
[Vasp&Me ] [已完结]赝势的读取 (2/485) xiaoluoj 2012-06-13 2012-06-15 08:34:57 by mousekingadv
[MS] [已完结]模拟分子吸附在界面时为什么基团之间不能结合在一起 (有图) (2/658) gong_107 2012-06-09 2012-06-15 07:02:19 by houfeifan
[Vasp&Me ] [已完结]求助 (1/259) fjfuzhou 2012-06-12 2012-06-15 00:07:55 by huangguiyang
[Vasp&Me ] [已完结]VASP中mag是什么 (0/1486) xiaoluoj 2012-06-14 2012-06-14 21:44:17 by xiaoluoj
[MS] [已完结]job control 中的 queue 为什么不能用    ( 1 2 ) (11/1521) xuduopeter 2012-06-03 2012-06-14 17:29:17 by xuduopeter
[Siesta& ] [已完结]如何把siesta中的分数坐标导入MS中 (2/861) xiongxiong5712 2012-06-10 2012-06-14 17:25:54 by xhzha
[其他] [已完结]nonmagnetic 和paramagnetic (5/1003) ustbwgs 2012-05-27 2012-06-14 16:27:03 by sunboyccc
[Wien2k& ] [已完结]求助：wine2k计算出现warning (0/759) muzi1984 2012-06-14 2012-06-14 15:47:09 by muzi1984
[Vasp&Me ] [已完结]DFT-D2修正是什么意思 (3/2054) 困龙 2012-06-12 2012-06-14 11:01:59 by 困龙
[Vasp&Me ] [已完结]split_dos分割以后，如何找到对应的原子？    ( 1 2 ) (11/2146) liufeila 2012-06-13 2012-06-14 11:01:46 by liufeila
[MS] [已完结]该声子谱模型能用castep建立吗 (0/236) fenyaowang 2012-06-14 2012-06-14 09:11:24 by fenyaowang
[Siesta& ] [已完结]真心请教 (2/446) deepwave 2012-05-18 2012-06-14 08:49:39 by panjinbo87
[Wien2k& ] [已完结]wien2k k点选取？ (2/562) 大瑶Alice 2012-04-07 2012-06-14 06:15:14 by liuxiaocunde
[MS] [已完结]运行MS中总是中断 (4/554) xiongxiong5712 2012-06-13 2012-06-14 04:53:10 by Toapollo
[MS] [已完结]用Dmol3跑Dynamics，结果如何分析 (0/363) grape_0805 2012-06-13 2012-06-13 20:55:07 by grape_0805
[Vasp&Me ] [已完结]isosurface取多少合适 (1/512) xiaoboy185 2012-06-12 2012-06-13 15:06:01 by xiaoboy185
[Vasp&Me ] [已完结]vasp计算弹性常数时 体系的选取 (0/705) rex881026 2012-06-13 2012-06-13 14:03:13 by rex881026
[Vasp&Me ] [已完结]vasp中计算磁矩时初始磁矩的设置参数是哪些呀，对应的各种枚举    ( 1 2 ) (10/3874) zhilanga 2012-04-16 2012-06-13 10:30:11 by mengfc
[MS] [已完结]电荷差分密度 (9/2579) 薛金祥 2012-06-11 2012-06-13 09:54:03 by thelrgbird
[已完结]MS 计算表面自由能 (6/1712) lei234 2012-04-19 2012-06-13 09:29:32 by lei234
[热点前沿 ] [已完结]如何绘制费米面附近某条能带的波函数    ( 1 2 ) (10/2536) sibyl1109 2012-06-11 2012-06-12 23:37:51 by souledge
[热点前沿 ] [已完结]用wien2k计算性质之前用vasp优化结构时遇到问题 (0/555) liyanliyan 2012-06-12 2012-06-12 21:54:57 by liyanliyan
[Vasp&Me ] [已完结]dos与磁性的关系 (4/1155) icyhong 2012-06-08 2012-06-12 20:37:50 by mengfc
[MS] [已完结][关贴]CASTEP文章 审稿人一般提什么问题？ (1/434) hwceng0816 2012-06-12 2012-06-12 10:17:44 by youzhizhe
[MS] [已完结]有限元可以算的材料最小尺寸 (3/1528) hukun34262 2012-06-10 2012-06-12 07:36:23 by xmcxp
[MS] [已完结]MS5.5版本计算时出现如下的报错 求指教 (0/276) xiao_leivw 2012-06-11 2012-06-11 22:39:38 by xiao_leivw
[MS] [已完结]CASTEP中的交换关联泛函GGA中的PBE和PW91怎么选择 (0/2840) hwceng0816 2012-06-11 2012-06-11 16:27:11 by hwceng0816
[Vasp&Me ] [已完结]原子 没有的轨道 在DOS里面 ？？？ (0/241) xiaoluoj 2012-06-11 2012-06-11 16:04:37 by xiaoluoj
[Vasp&Me ] [已完结]supercell 中缺陷的位置对于结果有没有影响 (1/519) xiaoluoj 2012-06-11 2012-06-11 14:55:39 by mousekingadv
[Vasp&Me ] [已完结]态密度图分析求助 (3/2291) 人生果 2012-06-09 2012-06-11 11:06:27 by zhoudayan2
[其他] [已完结]固体能带理论    ( 1 2 ) (10/3003) 北极星3 2012-06-07 2012-06-11 10:40:59 by qiqi2926
[Vasp&Me ] [已完结]有人做过么? (0/238) 上官上官 2012-06-10 2012-06-10 18:00:32 by 上官上官
[MS] [已完结]用MS建立四氧化三铁晶体的问题 (4/1756) mijing1989 2011-04-21 2012-06-10 17:36:45 by 344526558
[MS] [已完结]力学性质计算 (0/446) victor626 2012-06-10 2012-06-10 17:26:07 by victor626
[Wien2k& ] [已完结]wien2k (3/598) 张小净 2012-06-09 2012-06-10 14:30:57 by wswangs
[MS] [已完结]关于力学性质的问题 (0/514) hwceng0816 2012-06-09 2012-06-09 20:14:41 by hwceng0816
[Siesta& ] [已完结]提交siesta任务计算失败    ( 1 2 ) (11/2071) xiongxiong5712 2012-06-06 2012-06-09 16:01:10 by zhangguangping
[资源] [已完结]求文献 (2/344) lucyyyh 2012-06-08 2012-06-09 06:24:56 by condensed
[Abinit] [已完结]求助如何用abinit算bader charge??? (2/431) yangzhenhui 2012-06-08 2012-06-08 23:22:04 by yangzhenhui
[Vasp&Me ] [已完结]求表面能，沿着Z方向驰豫，为啥X方向上的TOTAL-FORCE从开始都是0 (4/977) c03185 2012-06-05 2012-06-08 17:10:17 by c03185
[MS] [已完结]分子动力学计算    ( 1 2 ) (11/2154) shui449 2012-06-06 2012-06-08 16:34:55 by shui449
[MS] [已完结]求助CdNb2O6晶体结构数据 (0/356) lilingdong 2012-06-08 2012-06-08 11:35:44 by lilingdong
[MS] [已完结]高手帮忙看看我CASTEP计算时出现的问题 (0/365) zrm000 2012-06-08 2012-06-08 10:36:09 by zrm000
[Siesta& ] [已完结]ATK软件学起来难吗 (4/1609) physuser 2011-12-19 2012-06-08 09:43:36 by physuser
[Wien2k& ] [已完结]wien2k就算掺杂的VBM (2/504) xf8349756 2012-05-18 2012-06-08 09:33:00 by liuxiaocunde
[Vasp&Me ] [已完结]求Fe3O4的Fe（A）,Fe（B）和O原子磁矩的实验值 (1/1193) gougou531 2012-05-23 2012-06-08 09:20:23 by 344526558
[MS] [已完结]如何计算未占据态 (2/999) dujunhui 2012-06-01 2012-06-08 08:49:27 by dujunhui
[MS] [已完结][关贴]有关极性的讨论 (2/361) 李佳佳佳 2012-05-30 2012-06-08 08:31:17 by 李佳佳佳
[QE(Pwsc ] [已完结]是否有软件可实现沿PWscf计算得到的某一声子振动方向来调节晶格中的原子位置 (5/1683) just_play 2012-06-05 2012-06-08 00:57:33 by condensed
[MS] [已完结]资源 (1/337) 王璇wangxuan 2012-06-07 2012-06-07 23:26:16 by youzhizhe
[其他] [已完结]这样的晶体图形是用什么软件得到的    ( 1 2 ) (13/1398) bigcontinent 2012-06-05 2012-06-07 21:51:05 by bigcontinent
[其他] [已完结]SSH登录服务器节点问题！ (3/1729) langren24 2012-06-05 2012-06-07 19:38:40 by zouming1979
[热点前沿 ] [已完结]非共线磁性计算的设置 (3/1897) ikea1984 2011-05-24 2012-06-07 19:24:32 by 171713294
[MS] [已完结]Forcite动力学计算达不到平衡 (0/869) pumf 2012-06-07 2012-06-07 16:12:43 by pumf
[Vasp&Me ] [已完结]vasp的弛豫 (2/371) lyylyy1 2012-06-05 2012-06-07 16:00:14 by sl6422431
[Vasp&Me ] [已完结]有没有关于金属氧化物上负载Fe2O3的文献？ (0/191) niuxiaoqi721 2012-06-07 2012-06-07 15:56:34 by niuxiaoqi721
[MS] [已完结]有办法调节doml计算UV时计算的波长范围吗？ (2/354) jiewei 2012-06-06 2012-06-07 15:49:15 by jiewei
[MS] [已完结]立方晶系各向异性系数A讨论 (2/1561) hwceng0816 2012-06-07 2012-06-07 15:37:04 by hwceng0816
[Abinit] [已完结]集群计算 (2/544) janet2012222 2012-06-06 2012-06-07 14:43:12 by janet2012222
[MS] [已完结]Castep计算优化出现错误,不知是何原因 (7/1841) Montton 2012-05-28 2012-06-07 14:23:32 by 晓阳轻轻
[Vasp&Me ] [已完结]使用nebmake.pl这个脚本时遇到的问题 (1/537) xiongb123456 2012-06-07 2012-06-07 13:38:40 by vasp0000
[MS] [已完结]解读势能面、HOMO以及LUMO轨道 (5/1661) WJ-MS 2012-06-04 2012-06-07 13:38:30 by WJ-MS
[Vasp&Me ] [已完结]vasp分别在优化几何和计算能带时取的SIGMA不同 对得到的能带是否有影响？ (4/1510) stewart1922 2012-06-05 2012-06-07 13:25:37 by stewart1922
[MS] [已完结]MS建模问题……呜呜……急死我了    ( 1 2 ) (12/2552) damihu2011 2012-03-30 2012-06-07 12:25:21 by damihu2011
[热点前沿 ] [已完结]SrSe的电子结构 (3/1415) yanrong_88 2012-04-16 2012-06-06 23:26:16 by yanrong_88
[MS] [已完结]看看大做第一性原理都是做哪些方面的 (0/261) hwceng0816 2012-06-06 2012-06-06 22:24:14 by hwceng0816
[Vasp&Me ] [已完结]ABINIT和VASP相比，计算GW，哪个更快啊？    ( 1 2 ) (13/2837) mazuju028 2012-05-28 2012-06-06 22:13:26 by dream意
[Vasp&Me ] [已完结]关于带电缺陷的超晶格修正计算 (2/602) Illusionist 2012-06-04 2012-06-06 21:29:02 by Mr_WuSH
[Siesta& ] [已完结]求助siesta优化问题 (3/1108) maomao-666 2012-03-05 2012-06-06 20:25:39 by zhangguangping
[Vasp&Me ] [已完结]求缺陷形成能时结构可要优化？ (8/2128) 信任开花 2011-07-24 2012-06-06 14:26:13 by sunboyccc
[Siesta& ] [已完结]siesta计算出现forrtl: error (69): process interrupted (SIGINT)    ( 1 2 ) (10/3704) xiongxiong5712 2012-05-21 2012-06-06 14:02:25 by 淡叶竹
[热点前沿 ] [已完结]计算掺杂物质的形成能，请问如何计算单个元素的化学势？ (2/1741) zlxxfzm 2012-05-26 2012-06-06 12:29:08 by zlxxfzm
[MS] [已完结]如何计算空位形成能，缺陷形成能，溶解能等 (1/5081) xx4751 2012-06-06 2012-06-06 11:59:13 by xueht987
[热点前沿 ] [已完结]如何从已知晶胞参数，用diamond软件建立晶体结构？ (0/1056) lyl0514 2012-06-06 2012-06-06 11:57:49 by lyl0514
[MS] [已完结]castep 计算分波态密度求和不等于总态密度 (3/864) kuiziyang 2012-06-05 2012-06-06 11:27:22 by 贺仪
[资源] [已完结][关贴]求Atomic and Electronic Structure of Solids电子书 (0/446) mao_benben 2012-06-06 2012-06-06 10:45:04 by mao_benben
[MS] [已完结]S掺杂的石墨计算，前后不一致？ (0/443) qi-cheng 2012-06-06 2012-06-06 10:26:16 by qi-cheng
[Vasp&Me ] [已完结]求vasp软件 (8/1352) charityqi 2012-05-20 2012-06-06 10:16:51 by qlm2008
[Vasp&Me ] [已完结]求高手分析一下这个电荷密度图 (2/900) xiaoluoj 2012-06-05 2012-06-06 10:02:19 by xiaoluoj
[Vasp&Me ] [已完结]请教表面吸附DOS计算中Ef很大于0后仍然不回0 (7/1733) 04nylxb 2012-05-30 2012-06-06 09:48:07 by 04nylxb
[MS] [已完结]Dmol3 搜索过渡态失败 (0/757) WJ-MS 2012-06-06 2012-06-06 09:37:19 by WJ-MS
[Vasp&Me ] [已完结]一次型NiAl结构优化，晶格矢量变化非常大，求助~ (5/2010) luluste 2012-06-05 2012-06-06 08:23:25 by luluste
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