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[热点] 越来越担心硕士毕业后没有竞争力了 zuesli 2026-11-03 刚刚
[Vasp&Me ] [已完结]怎么在INCAR设置不同Ni原子的不同MAGMOM (2/1017) 平敦盛Chem 2016-01-10 2016-01-12 23:33:37 by chimegreen
[其他] [已完结]awk 编程 (8/938) 1787487804 2016-01-11 2016-01-12 20:36:25 by goodluck1982
[QE(Pwsc ] [已完结]变胞计算!结构优化!出错! (0/1852) newyiding 2016-01-12 2016-01-12 18:38:21 by newyiding
[热点前沿 ] [已完结]为什么经常研究Cu(111)表面的问题? (2/2139) aaron5235 2016-01-12 2016-01-12 16:57:48 by aaron5235
[其他] [已完结][关贴]torque作业提交 (0/320) taofumu 2016-01-12 2016-01-12 16:24:16 by taofumu
[MS] [已完结]温度对金属材料微观组织结构和性能影响 (1/705) cathy911 2016-01-04 2016-01-12 09:50:58 by cathy911
[其他] [已完结]算拓扑绝缘体边缘态 SOC strength 问题 (1/1445) 人人余yan 2016-01-04 2016-01-11 18:14:08 by gaoheng1015
[其他] [已完结]【高斯计算】要计算过渡族原子团簇与CO小分子相互作用,怎么构建输入文件? (1/543) cflsun2012 2016-01-11 2016-01-11 16:42:47 by cflsun2012
[Vasp&Me ] [已完结]重金求大神告诉考虑SOC情况下的态密度算出来后如何提取数据作图?    ( 1 2 ) (17/2483) obaica 2016-01-05 2016-01-11 14:53:17 by busstop
[资源] [已完结]侯博士有一个教程有关算弹性常数的.求教程~ (1/983) hit_yu 2016-01-10 2016-01-11 11:57:15 by 漫天飘雪
[MS] [已完结]各位虫友,有朋友知道MS可以用castep计算电池Pt电极的极化曲线吗? (0/357) huaiyatou2 2016-01-11 2016-01-11 10:38:18 by huaiyatou2
[Vasp&Me ] [已完结]关于能带计算:单胞能带与原胞能带 (金币≥65535) (VIP≥65535)(0/79) 对马拉二胡 2016-01-11 2016-01-11 10:27:54 by 对马拉二胡
[Vasp&Me ] [已完结]有谁能帮我分析下图问题?谢谢啊 (5/1476) darknesseye 2016-01-08 2016-01-10 22:36:09 by darknesseye
[Vasp&Me ] [已完结]vasp在集群上进行截断能测试时如何写输入文件 (3/1422) lirui1029 2012-04-09 2016-01-10 20:55:06 by gowoaini131
[Vasp&Me ] [已完结]单层氮化硼,愁的睡不着了,一直想文献文献    ( 1 2 ) (16/2126) 人人余yan 2014-04-17 2016-01-10 19:39:07 by 人人余yan
[Vasp&Me ] [已完结][关贴]二维体系加电场的ISIF取2还是3??? (0/2248) bjwang 2016-01-10 2016-01-10 14:38:17 by bjwang
[QE(Pwsc ] [已完结]关于输入文件中K-point的设置问题 (3/2285) 骑英奔腾 2013-01-03 2016-01-09 21:19:07 by gowoaini131
[QE(Pwsc ] [已完结]pwscf中的动力学矩阵的单位 (9/2255) dhc198611 2012-12-22 2016-01-09 18:21:08 by xin0408
[MS] [已完结]计算Cl-在Fe表面吸附问题时体系加电荷方法    ( 1 2 3 ) (27/5099) kattygirl 2011-12-08 2016-01-09 12:47:39 by Friday
[MS] [已完结]布局分析 (4/864) youziyouzi 2013-04-24 2016-01-09 07:21:13 by cheng二江
[MS] [已完结]虚晶近似(VCA)法能不能说明一定问题, 能推荐几篇使用虚晶近似计算的文献吗,谢谢拉    ( 1 2 ) (13/2820) 狐狸歪歪 2016-01-02 2016-01-08 21:26:21 by 狐狸歪歪
[Vasp&Me ] [已完结]请问如何在大型机上提交vasp的测试脚本? (3/2267) jugengfans 2015-05-18 2016-01-08 21:10:51 by gowoaini131
[其他] [已完结]求助a-(OH)2的PDF卡片 (0/422) maoshanjun 2016-01-08 2016-01-08 19:14:21 by maoshanjun
[MS] [已完结]计算所得DOS PDOS图使用高斯函数扩展,与XPS实验结果对比,请问怎样扩展 (3/983) 狐狸歪歪 2016-01-07 2016-01-08 14:20:45 by 狐狸歪歪
[MS] [已完结]求助!MS切面时提示 enter three numeric values ,求大神帮忙! (9/3330) Water_0423 2014-08-07 2016-01-08 13:46:32 by 蓝色多瑙河丁
[Vasp&Me ] [已完结]该怎么计算计算金属与半导体接触的肖特基势垒 (1/2154) qwnhm 2016-01-08 2016-01-08 11:02:54 by wwyww
[Vasp&Me ] [已完结]VASP优化一个有机分子的相关问题求教! (0/788) darknesseye 2016-01-08 2016-01-08 10:49:24 by darknesseye
[MS] [已完结]Bandstru.castep中的Hirshfeld Charge (e)是什么意思? (2/3071) liuy1235 2011-06-24 2016-01-08 06:58:25 by 风中的雲
[MS] [已完结]优化后体系能量的最小值    ( 1 2 ) (16/2777) cheng二江 2015-12-04 2016-01-07 22:32:12 by cheng二江
[Vasp&Me ] [已完结]k-mesh测试速度问题 (0/497) darknesseye 2016-01-07 2016-01-07 21:01:11 by darknesseye
[Vasp&Me ] [已完结]分子动力学中的动能单位K是什么意思 (7/2564) 凌云志123 2016-01-05 2016-01-07 19:13:53 by 凌云志123
[Vasp&Me ] [已完结]GW准粒子计算出错 (4/1083) MR.L.413 2016-01-07 2016-01-07 19:05:49 by y1ding
[热点前沿 ] [已完结]拓扑不变量Z2的普适计算 (5/2116) qinform 2013-09-12 2016-01-07 16:55:37 by qinform
[Vasp&Me ] [已完结]自旋軌道耦合的能帶結構計算一定需要自洽的自旋軌道耦合CHGCAR嗎? (0/408) limurphy 2016-01-07 2016-01-07 07:13:39 by limurphy
[其他] 投票:  [已完结]fhi98PP安装问题 (4/1535) jfgood 2014-04-20 2016-01-06 22:13:33 by mywai520
[其他] [已完结]关于解离能厽问题 (0/344) 1207150929 2016-01-06 2016-01-06 19:24:22 by 1207150929
[其他] [已完结]哪位高手帮忙指点一下PHYSICAL REVIEW B75, 172108 2007里面,Ri是怎么得到的谢谢! (1/381) 夏释然 2016-01-06 2016-01-06 17:30:02 by dxcharlary
[热点前沿 ] [已完结]HSE06计算能带时,第一步preconverge with standard DFT的目的是什么? (2/982) gaoenlai110 2016-01-06 2016-01-06 16:04:33 by gaoenlai110
[资源] [已完结]求硼的同素异构体的晶体结构? (0/335) zhlhhc 2016-01-06 2016-01-06 14:40:20 by zhlhhc
[Siesta& ] [已完结]新人求助 (1/606) 子水水 2016-01-05 2016-01-06 13:32:26 by charleslian
[MS] [已完结]故障求助 (2/427) wizxj 2016-01-05 2016-01-06 13:22:55 by wizxj
[Vasp&Me ] [已完结]vasp加电场的计算    ( 1 2 ) (14/6729) byin 2011-07-05 2016-01-06 12:40:24 by Li小喵
[MS] [已完结]dmol3算出来的能垒是负值?    ( 1 2 ) (12/2309) windowtt 2016-01-03 2016-01-06 09:31:01 by windowtt
[Abinit] [已完结]水团簇 经验势 (1/670) 孤傲隐者 2012-03-12 2016-01-06 06:51:39 by SZM南城无北
[MS] [已完结]最近做Castep优化时经常出问题,求解决 (6/2212) amition 2012-09-29 2016-01-06 06:40:34 by Natsume15142
[Vasp&Me ] [已完结]phonopy安装出现了问题,运行不了,求大家帮帮忙。 (2/937) xiewuhua 2016-01-05 2016-01-06 01:01:09 by binarec
[热点前沿 ] [已完结]求苯环(c6h6)和萘(c10h8)的能隙(band gap) (1/631) qqll369 2015-12-29 2016-01-05 22:40:29 by cquccc
[Vasp&Me ] [已完结]稳定表面终端的选择 (0/459) Am Melody 2016-01-05 2016-01-05 21:59:48 by Am Melody
[Siesta& ] [已完结][关贴]新人求助 (0/311) 子水水 2016-01-05 2016-01-05 17:19:29 by 子水水
[Siesta& ] [已完结][关贴]新人求助 (0/418) 大红帽 2016-01-05 2016-01-05 17:09:32 by 大红帽
[Vasp&Me ] [已完结]求四方中用VRH模型求解体模量和切变模量的关系式 (0/697) zhengbohan 2016-01-05 2016-01-05 17:00:00 by zhengbohan
[资源] [已完结]boltztrap从哪里下载求帮助 (4/2398) wyzqmc 2016-01-04 2016-01-05 16:44:43 by wyzqmc
[Vasp&Me ] [已完结]DFPT=phonopy计算错误band.conf not found (4/2077) calos818 2016-01-03 2016-01-05 14:07:07 by dxcharlary
[Vasp&Me ] [已完结]谁能简单解释一下结构的不可约表示,例如比较常见的A2u,Eu (0/319) suomary 2016-01-04 2016-01-04 22:05:50 by suomary
[Vasp&Me ] [已完结]带电荷的有机基团dipole怎么表征 (0/466) 我想遇见你 2016-01-04 2016-01-04 18:03:21 by 我想遇见你
[MS] [已完结]过渡金属表面的气体吸附 (4/1657) zhouyanan91 2015-03-13 2016-01-04 13:49:52 by zhouyanan91
[Vasp&Me ] [已完结]静态自洽过程不收敛 (9/4615) 2415092326 2016-01-02 2016-01-04 08:26:10 by 2415092326
[其他] [已完结][关贴]高斯程序中配位数问题 (0/613) s084730 2016-01-03 2016-01-03 22:16:10 by s084730
[QE(Pwsc ] [已完结]计算电声得到lambd.out文件 中出现warning (0/487) Lelims 2016-01-03 2016-01-03 15:55:03 by Lelims
[MS] [已完结]CASTEP通过gateway提交任务计算声子谱问题 (2/622) hunter2010 2015-10-24 2016-01-03 15:21:44 by 电子科大生物
[MS] [已完结]计算声子谱问题 (2/5107) hunter2010 2015-10-29 2016-01-03 15:17:10 by 电子科大生物
[Vasp&Me ] [已完结]VASP结构优化的问题 (5/1310) 635585968 2015-12-31 2016-01-03 11:12:53 by 635585968
[Vasp&Me ] [已完结]VASP软件在选择函数时常用的有GGA-W91和PBE,影响收敛么 (2/1009) 浩浩好帅 2015-12-31 2016-01-02 23:48:48 by 冲天飞龙
[MS] [已完结]计算红外频率时,然后出现虚频,如何调节设置不出现虚频,谢谢了 (3/705) yefeiyibin 2016-01-02 2016-01-02 12:13:34 by mhslee
[MS] [已完结]MS中castep 服务器上计算时并行运算的问题 (4/2366) 99098585 2011-07-19 2016-01-01 18:18:43 by zhxy06
[MS] [已完结]谁能帮忙用ICSD 查一下2H-CuAlO2的信息啊,急急急 (0/347) 胖胖的胖胖鱼 2016-01-01 2016-01-01 13:44:39 by 胖胖的胖胖鱼
[MS] [已完结]请教各位大神~急急急急急急 (3/736) jhlwc545454 2015-12-29 2016-01-01 11:36:52 by jimsmart
[MS] [已完结]各位大神,MS能否模拟计算离子迁移速率?    ( 1 2 ) (11/2177) maoli 2015-12-12 2016-01-01 09:09:43 by maoli
[MS] [已完结]关于能带图中的对称点 (7/2025) yyj0510 2015-12-30 2016-01-01 08:33:48 by bujiesan
[Vasp&Me ] [已完结]反铁磁体系VASP计算磁矩不为零,而是很大,疑问! (0/1386) water_bj 2015-12-31 2015-12-31 12:31:04 by water_bj
[其他] [已完结]真空能级Vacuum level 与电势分布potential profile有什么关系? (0/2082) lixingxing46 2015-12-31 2015-12-31 12:23:49 by lixingxing46
[Vasp&Me ] [已完结]请教vasp+phonopy声子谱虚频问题 (5/2776) 幻恋小雨 2015-06-02 2015-12-31 12:21:29 by prince1000
[Vasp&Me ] [已完结]求大神帮忙求一下有效质量,感觉自己的算出来的有问题 (2/642) 骆驼忍着 2015-12-26 2015-12-31 11:06:38 by 骆驼忍着
[热点前沿 ] [已完结]请问还有哪些未剥离出的层状结构? (0/354) zhlhhc 2015-12-31 2015-12-31 10:29:19 by zhlhhc
[热点前沿 ] [已完结]求助虫友们,用phonopy计算热膨胀系数时,在e-v.dat里面e和v是怎样来的啊? (8/2379) yanlian0813 2015-12-28 2015-12-31 09:06:09 by yanlian0813
[MS] 稀土元素掺杂ZnO求助!!! 45 (5/1269) 学海浪子 2015-12-30 2015-12-31 08:22:11 by jimsmart
[MS] [已完结]安装了MS8以后一些影音软件无法使用? (0/385) lgn 2015-12-31 2015-12-31 07:26:03 by lgn
[MS] [已完结]MS中DMol3板块,关于将导出来的数据丢入集群或者超算中的问题 (1/775) pcczhouwei 2015-12-30 2015-12-30 21:44:32 by pcczhouwei
[其他] [已完结]求各种金属氧化物的带隙数据    ( 1 2 ) (12/4852) just_play 2011-10-23 2015-12-30 21:34:11 by tk凌峰人
[MS] [已完结]求助关于电荷密度图的画法! (1/1069) 西北偏北1092 2014-03-21 2015-12-30 13:22:30 by cheng二江
[MS] [已完结]如何用CASTEP建立TiO2纳米颗粒模型?    ( 1 2 ) (16/2778) lineng0724 2012-08-04 2015-12-30 12:12:18 by bbhuang
[MS] [已完结][关贴]求助一个CASTEP模块问题,请进 (0/579) 公子々舒夜 2015-12-30 2015-12-30 11:36:15 by 公子々舒夜
[Vasp&Me ] [已完结]怎样用能带理论解释计算得到的非整数磁矩 (2/1000) 恒静无言 2015-12-28 2015-12-30 08:48:23 by 恒静无言
[MS] [已完结]求助碱金属原子的内聚能 (1/1213) 66670207 2015-12-28 2015-12-30 04:52:00 by stractor
[资源] [已完结]求化学计算模拟软件 (1/491) lynyoung 2015-12-21 2015-12-29 22:34:04 by 清光彩纱帐
[MS] [已完结]MS 7.0安装问题!!! (0/430) jiaomao5466 2015-12-29 2015-12-29 16:36:10 by jiaomao5466
[Vasp&Me ] [已完结]求助!!!!! (0/363) 微笑述说忧伤 2015-12-29 2015-12-29 15:45:31 by 微笑述说忧伤
[热点前沿 ] [已完结]石墨烯的费米速度到底是咋算出来的?我为啥总是算不出来那个数??? (6/2691) 前田庆次 2015-12-26 2015-12-29 13:53:37 by 前田庆次
[Vasp&Me ] [已完结]如何在VASP内运行python的脚本 (4/1676) wwm09 2015-12-26 2015-12-29 11:55:04 by dxcharlary
[MS] [已完结]求MS教程和实例分析 (5/1102) yueshen0514 2015-12-28 2015-12-29 10:27:42 by yueshen0514
[MS] [已完结]急:求 Ag的cubic结构 (0/361) suofengyi 2015-12-29 2015-12-29 09:28:32 by suofengyi
[Wien2k& ] [已完结]WIEN2K PBS提交错误 (4/1383) yh3166 2015-12-28 2015-12-28 23:44:01 by jimsmart
[Vasp&Me ] [已完结]关于加U的两个问题 (4/1241) L.S.Dragon 2015-12-27 2015-12-28 23:05:03 by 未岸亡灵
[Siesta& ] [已完结]锯齿形MoS2末端加氢后进行对氢部分优化出现问题。 (0/534) z2xw56 2015-12-28 2015-12-28 19:47:07 by z2xw56
[Wien2k& ] [已完结]WIEN2K sge作业调度脚本 (0/908) yh3166 2015-12-28 2015-12-28 17:51:16 by yh3166
[MS] [已完结]计算半导体能带图时,能带结构显示的是导体。为什么?计算的图如下 (1/1953) bvtgka95 2015-12-28 2015-12-28 16:54:51 by 冲天飞龙
[Vasp&Me ] [已完结]vasp怎么保持晶格常数不变,优化原子位置呢 (4/1711) suomary 2015-12-28 2015-12-28 16:07:33 by 未岸亡灵
[MS] [已完结]为什么我在几何优化后原子数减少了,晶面位错?为什么不能做PDOS的图?    ( 1 2 ) (15/2900) anita55 2015-12-24 2015-12-28 11:30:42 by anita55
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