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[热点] 投稿精细化工 huashmo 2025-12-20 刚刚
[MS] [已完结]CASTEP中关于F元素的晶体能量 (0/454) wzfenghun 2012-06-05 2012-06-05 10:42:39 by wzfenghun
[MS] [已完结]请问用CASTEP计算出的吸附能为1~3 eV(>0)，是什么原因造成的? (0/734) zrm000 2012-06-05 2012-06-05 09:05:32 by zrm000
[MS] [已完结]CASTEP计算精度低是不是意味着要被拒稿？ (9/1271) hwceng0816 2012-06-02 2012-06-05 08:56:51 by liliangfang
[MS] [已完结]dynamic过程的布居分析 (0/245) houfeifan 2012-06-05 2012-06-05 07:35:23 by houfeifan
[Vasp&Me ] [已完结]vasp (2/268) fjfuzhou 2012-06-04 2012-06-04 21:57:41 by fjfuzhou
[Siesta& ] [已完结]请问如何从siesta的赝势文件里面看出价电子和半芯电子信息 (2/649) byin 2012-05-04 2012-06-04 20:17:33 by zhangguangping
[MS] [已完结]MS打开license出现问题 (6/692) mirror27 2012-06-02 2012-06-04 19:56:53 by mirror27
[MS] [已完结]CASTEP计算光学性质 (3/1088) fyh987 2012-06-04 2012-06-04 19:07:03 by fyh987
[QE(Pwsc ] [已完结]InGaN电荷密度的分析？？？ (1/474) hanyanli0475 2012-06-04 2012-06-04 18:08:50 by xueht987
[Vasp&Me ] [已完结]最复杂情况下的参数优化    ( 1 2 ) (1ST强帖+2)(11/2368) navyzhang 2011-05-25 2012-06-04 17:50:30 by shelay
[Abinit] [已完结]请问abinit可以算bader effective charge吗，如何算啊？求指教！ (4/937) yangzhenhui 2012-06-03 2012-06-04 17:32:56 by sars518
[热点前沿 ] [已完结]如何计算石墨烯费米能级附近的费米速度 (5/4055) hw45888792 2011-07-19 2012-06-04 17:14:57 by phyman
[Vasp&Me ] [已完结][关贴]TiO2掺杂计算的文章，应该投哪个SCI比较好接受？    ( 1 2 ) (10/1424) 初学者vasp 2012-06-02 2012-06-04 12:40:13 by swzhangxd
[Vasp&Me ] [已完结]SnO2载流子 (0/433) dfy50 2012-06-04 2012-06-04 11:10:27 by dfy50
[MS] [已完结]体模量的问题    ( 1 2 ) (评阅-20) (10/1716) 牛皮糖耶 2012-06-03 2012-06-04 10:10:19 by 牛振威
[Wien2k& ] [已完结]wien2k 建Mg（0001）面超胞，没办法建真空层 (3/792) wswangs 2012-06-01 2012-06-04 09:05:57 by wswangs
[Vasp&Me ] [已完结]VASP计算的能量居然是正的，大家来看看    ( 1 2 ) (10/4597) guodonglin 2012-06-01 2012-06-04 08:32:11 by llilanlanabc
[其他] [已完结]为什么DFT只能计算原胞内只有最多几百个原子？    ( 1 2 3 ) (26/2622) gtyse37 2012-05-29 2012-06-03 22:04:23 by huangll99
[Wien2k& ] [已完结]BoltzTraP中ecut这个参数怎么设置？ (0/710) 花无刺 2012-06-03 2012-06-03 21:57:08 by 花无刺
[热点前沿 ] [已完结]请问，这代表什么？求指教。投稿没送审就退了回来，JAP不收计算的文章吗？谢谢    ( 1 2 3 ) (1ST强帖+1)(23/2909) identation 2011-10-29 2012-06-03 20:41:19 by beefly
[MS] [已完结]MS中bond的疑惑 (3/1093) xiaoluoj 2012-06-01 2012-06-03 10:28:48 by longwangye
[Vasp&Me ] [已完结]vasp (0/151) fjfuzhou 2012-06-03 2012-06-03 10:13:34 by fjfuzhou
[MS] [已完结]问问哥哥姐姐们关于催化剂建模的一点问题    ( 1 2 ) (16/1198) 青青97 2012-05-31 2012-06-02 23:10:48 by 贺仪
[MS] [已完结]castap (6/1580) USTC_STM 2012-05-31 2012-06-02 20:09:54 by USTC_STM
[MS] [已完结]高压下第一性原理计算文章投MSEA怎么样？ (5/932) hwceng0816 2012-05-31 2012-06-02 19:54:53 by 雁儿霏霏
[QE(Pwsc ] [已完结]怎样得到最终的electron-phonon coupling constant？ (0/837) feierxide 2012-06-02 2012-06-02 18:40:09 by feierxide
[其他] [已完结]xcrysden 使用一段时间后，xcrys_tmp里面好多文件，能删除么？ (1/356) redskywei 2012-06-02 2012-06-02 16:19:12 by uuv2010
[MS] [已完结][求助] 要做MS计算，组里边有6-8万的预算，帮忙推荐个配置吧。 (6/1356) yefeixjtu 2012-03-16 2012-06-02 15:05:37 by tequila2008
[MS] [已完结]castep固定体积几何优化 (2/605) zhuzhudgyg 2012-06-01 2012-06-02 08:36:02 by zhuzhudgyg
[MS] [已完结]oC8，晶体结构 (0/337) superstat54 2012-06-01 2012-06-01 21:14:22 by superstat54
[MS] [已完结]怎样切得矩形的Fe（110）表面 (2/494) tymnj 2012-05-31 2012-06-01 17:44:41 by tymnj
[资源] [已完结][关贴]关于集群slurm 设置 (0/1777) ice_rain 2012-06-01 2012-06-01 16:23:13 by ice_rain
[Siesta& ] [已完结]siesta怎么画声子谱态密度 (0/610) xhzha 2012-06-01 2012-06-01 15:09:50 by xhzha
[Vasp&Me ] [已完结]体的能带计算和面的能带计算，特殊K点有什么区别？ (4/1552) c03185 2012-04-02 2012-06-01 12:11:35 by yxz476440843
[MS] [已完结]服务器意外断电后发现castep计算速度明显变慢,求原因? (0/427) wuguohao111 2012-06-01 2012-06-01 10:41:12 by wuguohao111
[Vasp&Me ] [已完结]POSCAR (5/805) liuqun 2012-05-31 2012-06-01 09:45:01 by cenwanglai
[Vasp&Me ] [已完结]单机多核一个cpu的串行并行求助    ( 1 2 3 ) (26/2318) zytcv 2012-05-23 2012-05-31 23:50:54 by huangguiyang
[Vasp&Me ] [已完结]如何根据能带和态密度图分析磁性 (2/1826) 爱玩辅助的亚瑟 2012-05-30 2012-05-31 22:10:39 by mousekingadv
[Vasp&Me ] [已完结]求三角晶系布里渊区高对称点表示 (5/2355) wbt11129 2012-05-30 2012-05-31 20:16:45 by wbt11129
[MS] [已完结]MS计算结果中电荷布局如何具体分析，（已搜索没找到需要的本质问题） (2/581) guolianshun 2011-09-11 2012-05-31 18:47:09 by wuguohao111
[MS] [已完结]LDA+U和GGA+U问题 (7/1447) fyh987 2012-05-29 2012-05-31 18:45:00 by fyh987
[Abinit] [已完结]安装mpc出现了问题，求解决 (0/291) k_now 2012-05-31 2012-05-31 17:10:30 by k_now
[MS] [已完结]MS5.5中DMol3中读不出分子轨道 (2/603) yhpan 2012-04-13 2012-05-31 15:11:27 by yhpan
[MS] [已完结]表面弛豫优化结果表明d值没有变化 (2/350) yourne 2012-05-27 2012-05-31 12:15:51 by yourne
[其他] [已完结]VESTA 如何分spin up和spin down ? (2/902) 韩D小希 2012-05-31 2012-05-31 11:51:31 by 韩D小希
[MS] [已完结]求助一维周期性的设定 (2/503) flymice 2012-05-27 2012-05-31 11:14:28 by ym23
[MS] [已完结]利用MS建立石墨烯纳米带后如何进行计算 (2/2850) 来去无风6988 2012-05-30 2012-05-31 09:41:10 by 来去无风6988
[Vasp&Me ] [已完结]Tetragonal, Trigonal path, Hexagonal paths (0/235) swx0789 2012-05-30 2012-05-30 22:46:50 by swx0789
[资源] [已完结][关贴]各纯金属的体弹模量在哪查？ (2/558) zbo007 2012-05-30 2012-05-30 21:29:19 by zbo007
[MS] [已完结]分子动力学 (2/309) WJ-MS 2012-05-29 2012-05-30 20:41:51 by WJ-MS
[Vasp&Me ] [已完结]VASP 计算DOS，态密度中费米能的作用 (3/2974) fangyongxinxi 2012-05-13 2012-05-30 19:49:37 by fangyongxinxi
[Vasp&Me ] [已完结]neb结果分析中遇到的问题 (3/1435) xiongb123456 2012-05-28 2012-05-30 18:51:25 by zhangfan2192
[MS] [已完结]分子动力学计算 (0/559) shui449 2012-05-30 2012-05-30 17:41:47 by shui449
[Siesta& ] [已完结]参数测试过程中计算失败 (0/307) xiongxiong5712 2012-05-30 2012-05-30 14:07:52 by xiongxiong5712
[Vasp&Me ] [已完结]vasp 是否适合研究放射性金属表面 (4/792) dingniu2 2012-05-28 2012-05-30 12:24:51 by souledge
[Vasp&Me ] [已完结]POSCAR中的atom numbers 这一项是怎么算的？ (4/653) bill686433 2012-05-29 2012-05-30 12:16:31 by bill686433
[其他] [已完结]tcorr.out 文件生成 (1/507) tt-0-8 2012-05-28 2012-05-30 11:13:59 by tt-0-8
[MS] [已完结]如何用MS计算O2分子基态能量，O-O键能，MO分布？ (8/2529) rainxin2008 2012-05-29 2012-05-30 11:08:52 by rainxin2008
[Vasp&Me ] [已完结]掺杂磁性原子计算结果和实验结果不符 (3/536) lizeqian 2012-05-28 2012-05-30 10:52:33 by uuv2010
[MS] [已完结]前辈们，对硅酸三钙晶体怎么进行MS建模？ (0/514) jinlong8937 2012-05-30 2012-05-30 10:02:49 by jinlong8937
[Vasp&Me ] [已完结]KPOINTS对Fermi能级的影响 (2/525) enola 2012-05-30 2012-05-30 09:49:54 by enola
[MS] [已完结]MS中怎么画单层原子分开的图 (4/1566) youzhiren 2012-05-29 2012-05-30 08:45:08 by sunboyccc
[MS] [已完结]无法运行计算 (3/375) xiexh439 2012-05-14 2012-05-30 08:42:57 by xiexh439
[其他] [已完结]画出物质的晶体结构    ( 1 2 ) (11/981) yueliang806 2012-05-29 2012-05-30 08:33:18 by yueliang806
[MS] [已完结]前线轨道能量 (1/838) WJ-MS 2012-05-29 2012-05-29 23:16:16 by uuv2010
[Vasp&Me ] [已完结]带点缺陷，very serious problems (1/1157) xiaoluoj 2012-05-29 2012-05-29 23:09:20 by uuv2010
[MS] [已完结]castep (1/259) hanqingyan 2012-05-29 2012-05-29 23:06:12 by uuv2010
[MS] [已完结]请问物理吸附和化学吸附形成能的范围是多少？ (2/3948) jhniu8233 2012-05-27 2012-05-29 21:32:24 by hanqingyan
[MS] [已完结]server console中新建一个server gateway (4/554) xuduopeter 2012-05-26 2012-05-29 20:55:11 by k_now
[Vasp&Me ] [已完结]OSZICAR最后一行参数意义？ (1/672) redsnowolf 2012-05-28 2012-05-29 09:31:57 by redsnowolf
[Vasp&Me ] [已完结]hse06出错 (2/3226) 江山2010 2012-05-28 2012-05-29 09:07:14 by liliangfang
[MS] [已完结]用castep计算声子谱错误 (1/1991) zhdear 2011-11-28 2012-05-29 07:41:56 by qufairy2008
[热点前沿 ] [已完结]如何画出这种态密度图 (2/1048) zlxxfzm 2012-05-28 2012-05-28 22:01:18 by snowliuhuan
[Vasp&Me ] [已完结]HSE 计算与semi-local计算能量相差很大 (2/488) enola 2012-05-28 2012-05-28 16:43:44 by enola
[QE(Pwsc ] [已完结]pwscf 计算带电缺陷，如何设定体系的电子数目？设定什么参数？谢谢    ( 1 2 ) (14/1915) qinform 2012-05-16 2012-05-28 16:12:37 by minmin_0082003
[MS] [已完结]Cr5O12 的晶体结构构造 (0/872) cwqfei 2012-05-28 2012-05-28 14:55:31 by cwqfei
[MS] [已完结]求FePt的结构 (2/305) luoyanfeng 2012-05-26 2012-05-28 11:48:14 by luoyanfeng
[其他] [已完结]紧急求助一个问题，一会要和老板讨论了，关于有效电荷的 (2/620) oxox6085 2012-03-08 2012-05-28 11:36:17 by iamikaruk
[MS] [已完结]Mulliken Hirshfeld分析电荷转移 (3/3251) scq123 2012-05-28 2012-05-28 10:29:15 by huangll99
[Vasp&Me ] [已完结]如何将CONTCAR转化为在MS中可视化 (5/1800) xiaoluoj 2012-05-25 2012-05-28 10:27:28 by fanchen021
[MS] [已完结]急求：在castep中掺杂新的原子后，为什么化学键还是显示的是原有原子之间的化学键？ (1/400) yqkwww 2012-05-28 2012-05-28 09:05:31 by huangll99
[Vasp&Me ] [已完结]求助VASP怎么知道运行是不是对的 (2/539) xx4751 2012-05-27 2012-05-27 20:53:38 by xx4751
[其他] [已完结]求助：如何确定原子的轨道能级相对大小。 (0/490) fangyongxinxi 2012-05-27 2012-05-27 15:08:18 by fangyongxinxi
[MS] [已完结]急问MS4.0可以算金属的声子吗    ( 1 2 ) (11/951) zhuzhudgyg 2012-05-08 2012-05-27 14:10:00 by xueht987
[Wien2k& ] [已完结]求Si的态密度图和能带结构图 (8/2575) liyanliyan 2012-05-25 2012-05-26 23:43:31 by txy6823
[MS] [已完结]计算过程出现错误，望解答。。。 (0/338) gouziguai945 2012-05-26 2012-05-26 13:21:16 by gouziguai945
[Vasp&Me ] [已完结]请教ELF的意义 (1/969) cyjlu 2012-05-25 2012-05-26 10:07:00 by xueht987
[MS] [已完结]MS计算 CPU没有使用 (6/1019) wydzyx2003 2011-08-28 2012-05-26 05:51:58 by s20080718
[热点前沿 ] [已完结]请教高手如何用MS做NiTi（1 1 0）面的电荷密度图 (0/297) zlxxfzm 2012-05-26 2012-05-26 00:00:48 by zlxxfzm
[MS] [已完结]拒绝的权限 (4/356) gy850501 2012-05-25 2012-05-25 23:23:51 by gy850501
[热点前沿 ] [已完结]parabolic behavior/adjustment (0/173) fenyaowang 2012-05-25 2012-05-25 17:40:33 by fenyaowang
[Vasp&Me ] [已完结]哪些体系需要使用GGA+U (1/586) 阚敏 2012-05-25 2012-05-25 15:20:12 by fzx2008
[Siesta& ] [已完结]新手急求 ATK中dos参数设置 (0/527) jerseywin 2012-05-25 2012-05-25 13:29:28 by jerseywin
[Vasp&Me ] [已完结]请问VASP5.2中如何设置INCAR才可以计算（gamma点的）phonon frequency？    ( 1 2 ) (17/2354) donggaomin 2011-05-28 2012-05-25 12:05:31 by ufo991
[Vasp&Me ] [已完结]关于HSE06计算能带时手写K点的问题 (1/1802) stewart1922 2012-05-23 2012-05-25 10:20:22 by xueht987
[热点前沿 ] [已完结]N2O的基态电子组态 (0/826) apple-hong 2012-05-25 2012-05-25 09:38:27 by apple-hong
[MS] [已完结]求助关于单斜型WO3活性表面的问题 (2/346) leachmond 2012-05-24 2012-05-25 09:27:01 by 吕洁丽霞
[MS] [已完结]相同条件，从50步变成1000步，吸附能不同 (3/324) billly6 2012-05-24 2012-05-25 09:06:24 by billly6
[Vasp&Me ] [已完结]请教用vasp做过渡态的机器配置 (5/715) lgxyz 2012-05-23 2012-05-25 07:33:51 by kjsun
[其他] [已完结]化合物怎么读？Sb2Te2Se (1/646) DDO8809 2012-05-25 2012-05-25 07:14:05 by DDO8809
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