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[热点] 2024 - Chemistry and Pharmacology of Drug Discovery asymmsyn 2026-01-19 刚刚
[Abinit] [已完结]abinit的BSE计算中6个q矢量方向的意义?实空间主轴方向的介电函数是哪个? (0/326) 肖瑞春 2014-05-23 2014-05-23 22:32:52 by 肖瑞春
[Abinit] [已完结]虫子们请教一个abinit并行安装的问题 (3/1041) daofengwalan 2014-05-15 2014-05-22 10:49:30 by souledge
[Abinit] [已完结]abinit安装出错 (4/1503) lingzhe 2013-09-13 2014-05-12 07:06:14 by daofengwalan
[Abinit] [已完结]为什么计算的能带图有带隙,但是对应的态密度图上看不出来带隙? (3/2711) 葶葶孙 2014-05-06 2014-05-09 11:17:04 by 葶葶孙
[Abinit] [已完结]abinit电声耦合计算里qpath如何设置,急! (0/439) 灿烂的幸福 2014-05-05 2014-05-05 19:51:43 by 灿烂的幸福
[Abinit] [已完结]晶格优化不收敛是怎么回事,锯齿形的。。。 (1/682) 灿烂的幸福 2014-05-03 2014-05-04 22:23:02 by 灿烂的幸福
[Abinit] [已完结]经验赝势 氮化镓能带模拟 赝势因子怎么看 (8/1326) 黄大仙在西安 2014-04-29 2014-05-02 10:11:44 by 黄大仙在西安
[Abinit] [已完结]abinit如何设置镧系金属Semi-Core electron,包括TM赝势生成? (0/420) hw45888792 2014-04-30 2014-04-30 11:51:26 by hw45888792
[Abinit] [已完结]关于ABINIT计算四方结构弹性常数不收敛的问题 (5/1787) yy08 2011-07-21 2014-04-27 05:59:12 by gswylq
[Abinit] [已完结]50个金币求K的LDA Troullier-Martins Abinit的赝势 (0/873) gswylq 2014-04-26 2014-04-26 20:55:17 by gswylq
[Abinit] [已完结]【求助成功】存储空间不足? (2/630) lufly89 2012-02-20 2014-04-25 16:54:14 by mywai520
[Abinit] [已完结]abinit里合金模型如何建立 (2/627) 灿烂的幸福 2014-04-23 2014-04-23 20:35:35 by 灿烂的幸福
[Abinit] [已完结]abinit 建模无解~~~ 求助!!    ( 1 2 ) (16/1987) 大果子2010 2011-09-11 2014-04-23 19:23:06 by 灿烂的幸福
[Abinit] 求助台湾中正大学abinit教程里面的源代码 (0/492) lidx123 2014-04-21 2014-04-21 20:02:59 by lidx123
[Abinit] [已完结]超晶胞电声耦合计算的问题 (2/700) 灿烂的幸福 2014-04-14 2014-04-21 10:12:48 by 灿烂的幸福
[Abinit] [已完结]请问ABINIT计算excitation energy是针对什么体系的? (4/690) fishonwave 2014-04-03 2014-04-20 13:58:42 by fishonwave
[Abinit] rprim的选取 (3/749) lidx123 2014-04-07 2014-04-20 12:51:18 by yqzheng
[Abinit] [已完结]Abinit结构优化时使用自动优化给出的不是最优解? (3/684) ice_burg 2014-03-27 2014-04-19 19:31:12 by yqzheng
[Abinit] [已完结]phonon linewidths是什么概念呢? (0/659) 木木爱漂流瓶 2014-04-16 2014-04-16 17:10:28 by 木木爱漂流瓶
[Abinit] [已完结]abinit 如何用剪刀差修正静态非线性响应? (0/570) 肖瑞春 2014-04-10 2014-04-10 11:23:02 by 肖瑞春
[Abinit] [已完结]fhi格式赝势文件的信息 (2/1037) rjj09 2013-11-23 2014-04-09 21:51:05 by 放开那位大娘
[Abinit] [已完结]拓扑绝缘体 (2/781) 国花1989 2013-11-06 2014-04-09 14:45:07 by 国花1989
[Abinit] [已完结]abini 计算总能抽样K点网格的收敛,有疑问请教!!! (1/424) zbo007 2014-04-06 2014-04-08 10:51:01 by zique
[Abinit] [已完结]abinit安装完成,运行不了!急急急! (3/938) zbo007 2014-04-03 2014-04-05 10:05:50 by userhung
[Abinit] [已完结]abinit计算结果,单位换算求助!!! (1/614) zbo007 2014-03-31 2014-03-31 17:57:15 by stractor
[Abinit] [已完结]请问abinit的赝势文件怎么能看有哪些到价电子? (5/1188) 肖瑞春 2014-03-21 2014-03-24 21:43:13 by KalaShayminS
[Abinit] [已完结][关贴]abinit 计算声子谱,第四步出现问题求助! (0/907) zbo007 2014-03-23 2014-03-23 11:23:25 by zbo007
[Abinit] [已完结]关于C++中结果输出的问题 (8/1537) hsfang 2014-03-18 2014-03-22 11:28:52 by hsfang
[Abinit] [已完结][关贴]abinit计算热膨胀系数,求助大神!!! (0/470) zbo007 2014-03-19 2014-03-19 09:31:23 by zbo007
[Abinit] [已完结]請問計算中加入van der waal's force (0/355) mouwat 2014-03-13 2014-03-13 17:09:37 by mouwat
[Abinit] [已完结]急求大神帮忙解决abinit运行问题??? (0/287) meiwei1988 2014-03-13 2014-03-13 16:36:15 by meiwei1988
[Abinit] [已完结]Abinit 在windows下的运行得不到结果 (2/698) liuz 2014-03-11 2014-03-12 13:27:01 by liuz
[Abinit] [已完结]无实验数据情况下SCISSORS值如何设? (1/479) n120420018 2014-03-09 2014-03-10 14:29:57 by pangrui1985
[Abinit] [已完结]只换元素不换位置poscar变不变? (1/621) 阳光的影子 2014-02-24 2014-02-25 08:41:28 by 零下1℃
[Abinit] [已完结]真空能级如何确定 (0/3434) cqx16 2014-02-18 2014-02-18 08:52:56 by cqx16
[Abinit] [已完结]ZnO 声子谱的问题 (4/1415) oxox6085 2014-01-17 2014-01-18 14:11:57 by fengshiquan
[Abinit] abinit 7.6.1下载 (0/1156) lindlar0078 2014-01-17 2014-01-17 16:48:17 by lindlar0078
[Abinit] 布居分析理论文献 (4/1495) 零下1℃ 2014-01-06 2014-01-09 18:16:15 by shlw0531
[Abinit] [已完结]从输出文件中怎么找dipole derivative unit vector 的坐标 (0/1144) 熊baby 2013-12-31 2013-12-31 11:12:59 by 熊baby
[Abinit] 结构参数优化时,需要对ISIF做出选择,这时原胞体积和形状的改变对计算结果有什么影响 (0/903) 零下1℃ 2013-12-25 2013-12-25 15:10:59 by 零下1℃
[Abinit] [已完结]ABINIT中GW能隙修正计算出错    ( 1 2 ) (11/1576) whyyzf5725 2013-12-14 2013-12-24 11:27:36 by whyyzf5725
[Abinit] [已完结]大神们,能不能帮忙分析一个Na电正极材料在有Na和无Na时候的DOS图·谢谢 (0/336) 1051358187 2013-12-11 2013-12-11 08:13:31 by 1051358187
[Abinit] [已完结]abinit 计算声子谱无法运行求助,急急急! (0/659) zbo007 2013-12-03 2013-12-06 09:51:20 by zbo007
[Abinit] [已完结]求助ndivk的设置 (2/492) qbaiyi 2013-12-04 2013-12-05 13:20:32 by qbaiyi
[Abinit] [已完结][关贴]abinit 计算出的DOS例如tpaw1-4-DOS 能用gnuplot画出图吗? (1/701) zbo007 2013-08-07 2013-12-03 19:04:36 by fzx2008
[Abinit] 【求助】关于graphene的声谱曲线 (1/549) 学员UKbkc5 2011-03-02 2013-11-21 16:47:33 by qingeraaa
[Abinit] [已完结]VASP的修改后在abinit中使用有没有可能? (1/521) chenxin1992 2013-11-13 2013-11-14 05:10:32 by jpchou
[Abinit] [已完结]CN能带与H2O的氧化还原能级 (0/539) xiangpitou 2013-11-04 2013-11-04 16:25:26 by xiangpitou
[Abinit] [已完结]MS画图求助 (4/627) xiangpitou 2013-04-05 2013-11-04 13:09:21 by xiangpitou
[Abinit] [已完结]abinit中如何用gw计算介电常数 (4/1349) WDD880227 2013-06-06 2013-10-31 05:37:20 by maxfei
[Abinit] 模拟金属钛薄膜热导率 有什么好方法 (0/365) cumtlibt 2013-10-21 2013-10-21 17:09:23 by cumtlibt
[Abinit] 【求助】abinit声子计算 (7/2086) wendywater 2011-02-28 2013-10-21 13:33:52 by fengshiquan
[Abinit] [已完结]算几何优化遇到的问题 (0/385) superyoyo 2013-10-15 2013-10-15 15:48:01 by superyoyo
[Abinit] LMAXMIX 总能 (6/847) guoshukuan 2012-05-05 2013-09-26 10:02:47 by nicolemikeyi
[Abinit] 求助求助~abinit 安装到mac上 求帮助~ (6/1291) sqzhang17 2013-09-25 2013-09-26 06:13:28 by sqzhang17
[Abinit] 【讨论】abint计算ZnO带隙差的太大    ( 1 2 3 ) (26/2661) frank_zhan 2011-01-24 2013-09-24 07:28:17 by pengliusss
[Abinit] [已完结]The eigenvector number1 has zero norm (5/773) mouwat 2013-09-17 2013-09-23 10:45:03 by mouwat
[Abinit] 【求助】discrete-variational Xα cluster method,没入门的人的困惑 (8/1485) seek269 2010-11-12 2013-09-22 18:06:44 by 张宇琴
[Abinit] [已完结]conversion from cartesian to fractional coordinates (有小程序可以实现吗?) (2/519) mao_benben 2013-09-10 2013-09-10 21:31:20 by jerkwin
[Abinit] [已完结]dataset>14 出现 forrtl: severe (174):SIGSEGV, segmentation fault occurred (0/985) charles0116 2013-09-10 2013-09-10 12:07:08 by charles0116
[Abinit] [已完结]请教关于收敛精度 (3/1492) achuan90 2013-08-30 2013-09-04 23:06:06 by souledge
[Abinit] [已完结]高斯错误 1716 (0/561) panxx2012 2013-08-31 2013-08-31 16:40:50 by panxx2012
[Abinit] [已完结]高手看过来:内部原子弛豫时自洽计算max grad (force/stress)无法满足收敛条件tolmxf (2/835) charles0116 2013-08-20 2013-08-23 01:59:25 by charles0116
[Abinit] [已完结]Definition of the k-point grid (3/745) Akadēmía 2013-06-27 2013-08-16 04:39:16 by tentacle
[Abinit] [已完结]abinit 计算4H-SiC问题(六角晶系)    ( 1 2 ) (14/1968) 天气就是风景 2013-04-18 2013-08-13 06:53:14 by 天气就是风景
[Abinit] [已完结]优化原子核位置相当于优化原子位置么? (3/638) gynan2008 2013-07-23 2013-08-01 10:03:50 by gynan2008
[Abinit] [已完结]abinit 在Ubuntu系统下怎么安装? (9/1997) 天气就是风景 2012-08-14 2013-07-29 19:44:01 by lesite
[Abinit] [已完结]DFT研究金属酶 (4/943) 红色石头6739 2012-09-12 2013-07-11 19:21:03 by wangf44
[Abinit] [已完结]做材料力学性能研究是用vasp好还是ab initio 好啊?!    ( 1 2 3 ) (20/3670) hisap-nano 2011-10-27 2013-07-06 11:09:15 by infrared123
[Abinit] [已完结]使用abinit,初装ubuntu时怎么分区? (2/477) charles0116 2013-07-04 2013-07-04 21:42:52 by charles0116
[Abinit] [已完结]急!!请教大虾们过渡态优化(即加了TS)和普通优化(不加TS)两者之间有何区别? (0/653) skywyy2011 2013-07-02 2013-07-02 10:23:16 by skywyy2011
[Abinit] [已完结]求Al3Os和Al5Os晶体数据库信息 (1/423) mutong2011 2013-06-27 2013-06-30 11:06:47 by souledge
[Abinit] [已完结]请问第一原理分子动力学能跑(两个方向上的)NPT系综吗? (0/782) shiling1813 2013-06-22 2013-06-22 14:30:36 by shiling1813
[Abinit] VASP弛豫收敛太慢 (18/5405) guoshukuan 2012-02-16 2013-06-20 19:19:59 by 暖暖67
[Abinit] [已完结]vasp5.2运行终止 (5/2186) guoshukuan 2011-12-25 2013-06-19 16:53:36 by 暖暖67
[Abinit] [已完结]求K的模守恒赝势文件 (4/804) gynan2008 2013-05-29 2013-05-31 09:43:29 by gynan2008
[Abinit] [已完结]问个问题 (1/343) fengshiquan 2013-05-17 2013-05-17 11:11:59 by fengshiquan
[Abinit] [已完结]学习abinit遇到的问题,关于表面能的计算 (4/776) qbaiyi 2013-05-15 2013-05-15 13:54:27 by qbaiyi
[Abinit] [已完结]请教gaussian计算化学反应的问题 (2/1110) Gwax07 2013-05-07 2013-05-10 14:56:07 by 贺仪
[Abinit] [已完结]abinit中六角晶系的K空间剖分怎么确定? (2/558) 天气就是风景 2013-05-03 2013-05-08 22:48:02 by pariah
[Abinit] abinit7.2.1安装 (2/947) WDD880227 2013-05-03 2013-05-03 16:15:16 by gzl9901
[Abinit] 【求助成功】abinit 计算CaO能带结构图,间接带隙直接带隙问题 (9/2691) fanny0007 2011-03-14 2013-04-25 16:56:22 by fengshiquan
[Abinit] [已完结]加压优化后能量更高????。。。。 (5/1020) 若博特 2013-04-18 2013-04-25 15:01:50 by yinwei_li
[Abinit] 最新abinit-7.2.1版本 (4/2287) lindlar0078 2013-04-24 2013-04-25 10:00:22 by lyqwin
[Abinit] 【求助】abinit问题(anaddb无法使用) (3/845) sanwen9 2010-05-29 2013-04-19 06:49:46 by 123书生情缘
[Abinit] [已完结]求iodine 的paw 赝势 (2/401) newness 2013-04-16 2013-04-17 03:29:57 by newness
[Abinit] [已完结]计算不同压强的弹性常数如要如何设置变量啊? (1ST强帖+1)(2/708) gynan2008 2013-04-08 2013-04-16 19:02:55 by sars518
[Abinit] 【求助】加压优化计算 (9/1911) xsw841020 2010-12-30 2013-04-16 19:00:32 by sars518
[Abinit] 【求助】abinit 运行 (9/1427) xsw841020 2010-12-03 2013-04-16 16:11:21 by dxf_dxf_dxf
[Abinit] [已完结]ABINIT官网上的赝势不能下载 (3/1033) yy08 2012-08-13 2013-04-16 10:05:04 by ustcdw
[Abinit] 【求助】请问,aninit计算怎么算正常结束? (9/1735) mengfc 2011-04-06 2013-04-16 10:04:16 by ustcdw
[Abinit] [已完结]声子谱计算求助 (3/1158) fengshiquan 2013-04-06 2013-04-08 10:13:19 by 若博特
[Abinit] [已完结]求助高手,关于ABINIT计算声子谱的问题 (0/602) 若博特 2013-04-08 2013-04-08 10:06:04 by 若博特
[Abinit] 【求助】有关phonon linewidth (2/925) 学员UKbkc5 2010-09-26 2013-04-08 07:20:14 by 随便注册
[Abinit] [已完结]利用Abinit计算介电函数 (8/1240) yanrong_88 2013-04-04 2013-04-07 16:48:16 by yanrong_88
[Abinit] [已完结]Abinit GGA+U问题 (1/632) whw19850730 2013-03-19 2013-04-06 00:17:37 by pariah
[Abinit] 【求助成功】声子能带和声子谱的联系    ( 1 2 ) (16/3126) qiqi2926 2010-07-05 2013-04-01 11:49:40 by 随便注册
[Abinit] [已完结]rf计算遇到的问题 (2/539) gynan2008 2013-03-28 2013-03-31 20:43:07 by Local_Spin
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