24小时热门版块排行榜    

CyRhmU.jpeg
申请当版主 | 存档区 |应助排行|1ST强帖排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 订阅

管理团队 (金币库 94048.7 充值 )

主管区长：
月只蓝小红豆
主管版主：
漫天飘雪蛋蛋小童鞋franch

杰出贡献者

专家顾问：
souledge卡开发发dxcharlaryjpchou
荣誉版主：
spurzdhloverwuchenwfwuli8aylayl08zxzj05nono2009fegg7502youzhizhezzy870720zuuv2010御剑江湖yjcmwgkliliangfangben_ladengcenwanglaifzx2008ljw4010
荣誉成员：
ym23yjmaxpaynexirainbowwatermallice_rainstudy163minmin_0082003yllipro_junjieellsakingmazuju028zjuerstractorgzqdyouxiazhang668WDD880227y1ding
22596163/226首页上一页161162163164165166下一页
全部 热点前沿问题讨论 MS Vasp&MedeA Wien2k&FLAPW&ELK Abinit Siesta&Smeagol&Atk QE(Pwscf) 资源 其他 版务
回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 导师想让我从独立一作变成了共一第一 mfl234 2025-12-15 刚刚
[MS] [已完结]热力学计算 热熔 准谐德拜模型和CASTEP中的声子法有什么区别？ (0/833) hwceng0816 2013-05-26 2013-05-26 22:33:06 by hwceng0816
[Vasp&Me ] [已完结]向LiFePO4体系作掺杂如Mn,Ni掺杂，这个时候是按照优化的方式还是单点的方式算呢 (3/474) 1051358187 2013-05-26 2013-05-26 19:43:10 by 1051358187
[MS] [已完结]Nanocluster 的构建 (0/1591) 独孤一平 2013-05-26 2013-05-26 12:57:28 by 独孤一平
[MS] [已完结]MS 杂化泛函计算 (1/497) yanrong_88 2013-05-26 2013-05-26 11:34:16 by yanrong_88
[MS] [已完结]求助P3HT建模 (0/381) qingqiu 2013-05-26 2013-05-26 10:52:40 by qingqiu
[Siesta& ] [已完结]谁有siesta2.0的手册 (5/1178) yangxuezhang 2013-05-23 2013-05-25 18:18:37 by yangxuezhang
[Vasp&Me ] [已完结]关于La原子+U的问题 (2/933) mazuju028 2013-05-25 2013-05-25 17:50:42 by KalaShayminS
[MS] [已完结]金属间化合物价电子数怎么求？ (0/632) hwceng0816 2013-05-25 2013-05-25 16:01:13 by hwceng0816
[MS] [已完结]布局分析不能算~~~求助！！！    ( 1 2 ) (11/1052) shshshuang 2011-09-22 2013-05-25 13:52:35 by cuicui2397
[MS] [已完结]castep 通过光学性质计算电导率 (2/1840) 叶仙儿 2013-05-23 2013-05-25 11:07:45 by 叶仙儿
[QE(Pwsc ] [已完结]pw计算能带图    ( 1 2 ) (11/1544) newton3915 2013-05-20 2013-05-25 10:53:36 by weiyonkai
[QE(Pwsc ] [已完结]求几个用PWscf计算弹性常数的脚本 (3/819) 王金荣1987 2013-04-24 2013-05-25 08:01:21 by gswylq
[Vasp&Me ] [已完结]【求助】关于VASP计算材料的晶格热导率 (8/4662) ustbmars 2011-07-20 2013-05-25 05:16:29 by gswylq
[Vasp&Me ] [已完结]怎样解释电子为什么没有被计划？ (0/140) zhlhhc 2013-05-24 2013-05-24 21:13:19 by zhlhhc
[Vasp&Me ] [已完结]离子液体模拟 (1/787) hanyulun 2013-05-24 2013-05-24 14:31:32 by tianlangxingaa
[Vasp&Me ] [已完结]求助算稀土镧元素的晶体总能的incar怎么编辑，正确后还可再加25金币 (0/277) xiaoyaobeiji 2013-05-24 2013-05-24 09:51:01 by xiaoyaobeiji
[Siesta& ] [已完结]siesta可以做neb方法计算扩散势垒吗？ (6/1461) yangxuezhang 2013-05-21 2013-05-24 09:32:46 by KalaShayminS
[Vasp&Me ] [已完结]关于vasp计算磁性结构的问题 (4/1238) lizeqian 2011-04-20 2013-05-24 07:40:03 by 随便注册
[Vasp&Me ] [已完结]体系电子数和DOSCAR中积分的电子数不一样是怎么回事啊？ (4/1536) Gina88 2012-12-20 2013-05-24 06:54:54 by Gina88
[MS] [已完结]请教linux计算好后的CASTEP任务如何在windows下进行分析？ (1/942) 04nylxb 2011-07-18 2013-05-24 06:47:19 by xmwqzys
[QE(Pwsc ] [已完结]已知动力学矩阵求声子振动频率 (0/884) gswylq 2013-05-23 2013-05-23 19:51:48 by gswylq
[MS] [已完结]我怎么算不了DOS，哪位大神帮我看一看。 (0/209) leilei024542 2013-05-23 2013-05-23 19:40:03 by leilei024542
[Vasp&Me ] [已完结]VASP集群计算E-V (0/280) wuyecug 2013-05-23 2013-05-23 18:22:12 by wuyecug
[MS] [已完结][关贴]Castep band gap 比预料的要小很多    ( 1 2 3 ) (24/3067) likang198802 2013-05-14 2013-05-23 15:03:47 by likang198802
[QE(Pwsc ] [已完结]用vc-relax进行迟豫计算原子受力达不到收敛阈值 (6/2087) 111hzs 2013-05-21 2013-05-23 10:43:15 by 111hzs
[Vasp&Me ] [已完结]求助：求助几篇用ELF图解释电子局域问题的文献。 (0/185) zhlhhc 2013-05-23 2013-05-23 09:22:33 by zhlhhc
[Vasp&Me ] [已完结]如何从EIGENVAL文件中读取带隙,求教 (8/3360) lzlgcdc 2013-05-22 2013-05-23 00:39:00 by KalaShayminS
[MS] [已完结]Heusler合金Cr3Si和Cr3Ge，在做CASTP模拟时，建立晶格需要晶格常数，求助，急用 (0/288) 付铁军 2013-05-22 2013-05-22 11:44:54 by 付铁军
[Vasp&Me ] [已完结]大家帮忙看一下这个电荷密度    ( 1 2 ) (19/1731) wangdading 2013-05-14 2013-05-22 11:12:01 by wangdading
[MS] [已完结]MS动力学出错，求助 (2/808) 飞行鸟 2013-05-21 2013-05-22 09:47:27 by walkhf
[Vasp&Me ] [已完结]split-dos分割完DOSCAR (0/419) zhouyj999 2013-05-22 2013-05-22 09:08:13 by zhouyj999
[Vasp&Me ] [已完结]请问下用vasp计算稀土元素的单质的incar怎么编辑，稀土中任何一个元素都行 (8/1607) xiaoyaobeiji 2013-04-27 2013-05-22 08:35:34 by xiaoyaobeiji
[MS] [已完结]求晶体结构的xyz格式转换为cif格式的方法。 (0/2524) 龙山狮崖 2013-05-21 2013-05-21 21:22:45 by 龙山狮崖
[MS] [已完结]ms做出的DOS图如何利用Origin处理？ (9/3857) hustzym 2013-05-15 2013-05-21 20:47:27 by cuicui2397
[MS] [已完结]关于置换固溶第一性原理计算的问题 (5/790) yxm0351 2013-05-21 2013-05-21 17:20:54 by yxm0351
[Vasp&Me ] [已完结]稀土镧元素的晶格结构，求助！！！！ (1/383) xiaoyaobeiji 2013-05-21 2013-05-21 16:16:04 by 未来5885
[Vasp&Me ] [已完结]求助 :VASP中怎么实现真空层添加一个偶极距 (0/725) gbasp2003 2013-05-21 2013-05-21 14:48:40 by gbasp2003
[Vasp&Me ] [已完结]通过什么方法可以解释电子的局域性？ (0/1540) zhlhhc 2013-05-21 2013-05-21 10:44:34 by zhlhhc
[MS] [已完结]各位大牛们进来帮帮小弟MS 收敛 (3/563) dfy50 2011-12-07 2013-05-20 18:12:54 by zt_chem
[MS] [已完结]如何计算Mn3O4晶体不同晶面的表面能 (5/2030) whuzhouwei 2013-05-04 2013-05-20 17:39:16 by cat558g
[Vasp&Me ] [已完结]虚心求教：怎样用OriginPro 8 画如图2的能带图？ (9/2927) zhlhhc 2013-03-27 2013-05-20 17:36:47 by llllllllllll
[MS] [已完结]结构图导出 (2/343) youziyouzi 2013-05-17 2013-05-20 15:47:13 by liyong.gan
[Vasp&Me ] [已完结]vasp中给晶格加恒定静水压力优化问题 (0/1246) wang-lf09 2013-05-20 2013-05-20 15:34:14 by wang-lf09
[Vasp&Me ] [已完结]如何用vasp的计算结果画出 fat band (4/3061) 小木虫于 2012-10-15 2013-05-20 14:59:22 by llllllllllll
[其他] [已完结]关于多原子电子态问题 (0/386) huangpeiku 2013-05-20 2013-05-20 13:31:43 by huangpeiku
[QE(Pwsc ] [已完结]用ph.x声子计算中不收敛怎么办？ (2/2673) vallen 2013-05-19 2013-05-20 12:03:21 by DFPT
[MS] [已完结]计算中遇到这个怎么办？ (8/1500) 吕洁丽霞 2013-05-17 2013-05-20 12:00:41 by 57636672
[Vasp&Me ] [已完结]态密度计算问题 (3/540) will_123 2013-05-13 2013-05-20 10:40:10 by 缺心眼桌
[MS] [已完结]截断能测试 (2/901) 张宇琴 2013-05-17 2013-05-20 09:57:00 by 磊俊陈
[热点前沿 ] [已完结]三方晶系的力学稳定性标准 (1/337) janet2012222 2013-05-19 2013-05-20 08:18:16 by lzllzl
[Vasp&Me ] [已完结]静态自洽计算能量时EDIFFG的问题    ( 1 2 ) (1ST强帖+1)(14/3543) 缺心眼桌 2011-05-04 2013-05-20 06:22:12 by 缺心眼桌
[Vasp&Me ] [已完结]能带计算设置求教 (8/1096) lzlgcdc 2013-05-17 2013-05-20 01:03:42 by lzlgcdc
[Vasp&Me ] [已完结]vasp 编译问题 (4/771) 真情无价108 2013-04-08 2013-05-18 12:04:43 by 动画片
[MS] [已完结]关于ms6.1安装的问题 (0/740) ljyang320 2013-05-18 2013-05-18 11:21:10 by ljyang320
[Vasp&Me ] [已完结]VASP安装安装的问题 (4/952) XuChengyong 2013-05-17 2013-05-18 03:09:18 by XuChengyong
[MS] [已完结][关贴]关于建模 (0/304) xdr 2013-05-17 2013-05-17 22:47:12 by xdr
[Vasp&Me ] [已完结]弹性常数计算 (0/990) 贝芷苡 2013-05-17 2013-05-17 21:39:19 by 贝芷苡
[Vasp&Me ] [已完结]VASP 计算石墨烯周期边界加真空吗？ (2/367) 春华秋实2020 2013-05-17 2013-05-17 20:20:46 by iamguoxi
[MS] [已完结]MS中sX-LDA计算中的一些问题 (2/995) yanrong_88 2013-05-17 2013-05-17 16:33:26 by yanrong_88
[其他] [已完结]求MS构建Si(111)-7X7重构表面 的结构？？？？？？？？？？？？？？？？？？？？？？ (0/895) 767550995 2013-05-17 2013-05-17 11:53:09 by 767550995
[其他] [已完结]有没有人投过计算类文章到journal of alloys and compounds？选哪个编辑较好 (4/1162) mazuju028 2012-12-21 2013-05-17 11:44:06 by jwfu
[Vasp&Me ] [已完结]能带带隙如何查看，求教    ( 1 2 ) (10/4465) lzlgcdc 2013-04-30 2013-05-17 11:14:36 by lzlgcdc
[Abinit] [已完结]问个问题 (1/338) fengshiquan 2013-05-17 2013-05-17 11:11:59 by fengshiquan
[Vasp&Me ] [已完结]【求助】VASP5.2 编译出错make (0/1364) xs1258 2013-05-17 2013-05-17 11:10:22 by xs1258
[Vasp&Me ] [已完结]并行计算 (1/235) 贝芷苡 2013-05-17 2013-05-17 10:59:27 by 贝芷苡
[Vasp&Me ] [已完结]怎样用VESTA做ELFCAR的图？ (0/721) zhlhhc 2013-05-17 2013-05-17 10:36:11 by zhlhhc
[Vasp&Me ] [已完结]NiTi B19'相拟合Brich-Murnaghan状态方程的参数值B' (4/844) losenq 2012-09-20 2013-05-17 07:20:33 by paopaotu326
[MS] [已完结]掺杂后直接计算能量，能说明什么问题？ (6/1861) 傻孩阿布 2013-01-11 2013-05-17 06:02:06 by 1051358187
[MS] [已完结]求助如何解决Error in popn_invert_complex: dgetrf -> singular (0/414) lwting 2013-05-16 2013-05-16 18:48:22 by lwting
[MS] [已完结]掺杂浓度可以通过改变超胞大小来描述吗？ (3/976) shaocairu 2013-05-15 2013-05-16 14:29:54 by KalaShayminS
[MS] [已完结]MS 如何建模 (1/646) 橡胶达人 2013-05-14 2013-05-16 14:27:48 by 橡胶达人
[MS] [已完结]截断能 K点 原子数量 关系    ( 1 2 ) (10/1533) tc1788 2013-04-12 2013-05-16 14:16:40 by jizw0704
[MS] [已完结]如何通过声子计算求解热导率 (5/4517) xujc1983 2011-10-17 2013-05-16 12:29:52 by gswylq
[MS] [已完结]求助，使用MS计算不同比例N掺杂ZnO的禁带宽度，结果令人不解 (7/2369) 57636672 2013-04-20 2013-05-16 10:53:53 by 57636672
[MS] [已完结]请问我用ms（windows下）在提交任务的时候总是弹出如下的框， 任务无法提交。 (3/816) zhanghuamin 2013-05-15 2013-05-16 10:30:24 by zhanghuamin
[MS] [已完结]用dmol3计算能量时SCF不收敛 (0/2102) chenruotian 2013-05-16 2013-05-16 09:16:28 by chenruotian
[Vasp&Me ] [已完结]vasp5.2计算E-V曲线 (6/1654) yi315730581 2012-05-03 2013-05-16 08:33:21 by fjfuzhou
[MS] [已完结]请教Linux下Material Studio 6的安装 (7/1550) weitong 2013-05-14 2013-05-15 17:51:49 by 57636672
[MS] [已完结]请问MS能算功函数吗？work function (5/2761) hwceng0816 2013-04-03 2013-05-15 15:25:48 by hwceng0816
[Siesta& ] [已完结]siesta中*.xyz和*.XV文件 (5/2364) yangxuezhang 2013-05-13 2013-05-15 14:59:58 by yangxuezhang
[Abinit] [已完结]学习abinit遇到的问题，关于表面能的计算 (4/765) qbaiyi 2013-05-15 2013-05-15 13:54:27 by qbaiyi
[Vasp&Me ] [已完结]问磁化的一个单位：emu/gr (4/1143) byin 2013-05-13 2013-05-15 13:33:22 by byin
[Vasp&Me ] [已完结]vasp编译出问题了。。。求助啊 (1/498) 真情无价108 2013-05-15 2013-05-15 11:24:59 by likai0106
[Vasp&Me ] [已完结]vasp计算时，优化和应力应变计算出问题了 (1/1796) 0icecream 2013-05-14 2013-05-15 08:15:47 by 171713294
[Vasp&Me ] [已完结]vasp如何计算铁电体的berry phase (8/2901) gougou531 2012-07-11 2013-05-15 05:20:23 by future_wl
[MS] [已完结]castep HOMO (0/809) ydjdb 2013-05-14 2013-05-14 21:34:51 by ydjdb
[Vasp&Me ] [已完结]BiFeO3的DOS問題 (4/982) egg19900805 2013-05-13 2013-05-14 19:56:23 by iamikaruk
[Siesta& ] [已完结]请教画出输运谱关于Kx，ky的三维立体图 (0/320) zhusicong 2013-05-14 2013-05-14 19:53:49 by zhusicong
[MS] [已完结]MS中关于旋转的问题 (1/407) tangjie1989 2013-05-13 2013-05-14 18:58:47 by tangjie1989
[MS] [已完结]分子络合物怎么建模 (1/587) liutaifeng 2013-05-14 2013-05-14 17:05:38 by yqfan
[QE(Pwsc ] [已完结]QE计算在某一压强下的晶体参数要比相同条件下的VASP小的很多，是怎么回事呢？ (9/2357) weiyongkai 2013-05-10 2013-05-14 16:54:22 by weiyongkai
[Vasp&Me ] [已完结]DOS图分析，怎么费米能及在0上呢 (9/1701) 1051358187 2013-05-13 2013-05-14 16:23:56 by 1051358187
[Siesta& ] [已完结]siesta计算问题 (0/261) yangxuezhang 2013-05-14 2013-05-14 15:58:00 by yangxuezhang
[其他] [已完结]请问，这个晶体表面有几层原子 (0/237) k_now 2013-05-14 2013-05-14 14:41:54 by k_now
[MS] [已完结]第一性原理计算审稿人 (0/473) hwceng0816 2013-05-14 2013-05-14 13:10:02 by hwceng0816
[MS] [已完结]ZnS收敛性测试 MS (6/1502) 桔子11 2013-05-11 2013-05-14 10:52:12 by 桔子11
[MS] [已完结]态密度 (0/299) zmrright 2013-05-13 2013-05-13 22:07:53 by zmrright
[Vasp&Me ] [已完结]用vasp如何计算声子谱 (1/687) wpzl4181005 2013-05-13 2013-05-13 21:52:50 by 171713294
[其他] [已完结]文献中的图3的d,e,f是怎么得到的呢，说是基于Ewald summation,用VASP怎么算呢 (0/636) 1051358187 2013-05-13 2013-05-13 20:51:53 by 1051358187
22596163/226首页上一页161162163164165166下一页
相关版块跳转
查看