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[热点] 求教各位大神:2026教育部人文社科青年基金项目何时公示呀? 云宴山人 2026-09-14 刚刚
[Vasp&Me ] 低温CDW相的4Hb-TaS 1 (34/821) Jane_CC 2022-09-26 2024-07-22 12:45:19 by 培乐多
[Wien2k& ] 求 wien2k 软件安装包 (0/561) 老方丈 2024-07-21 2024-07-21 12:14:20 by 老方丈
[MS] 蒙脱石的晶体优化 (2/748) 学术肥料 2024-06-28 2024-07-16 22:44:20 by fgmsyutong
[Vasp&Me ] vasp计算振动频率 10 (2/1032) 栗子zi zi 2024-07-13 2024-07-14 07:35:17 by siestafonda
[Vasp&Me ] VASP计算外加电场步骤 5 (3/2169) zhangmy_ 2024-04-07 2024-07-13 09:04:17 by rlafite
[其他] 投影能带图计算 (35/1299) lushucao 2024-03-08 2024-07-12 22:36:06 by jbm梦逍遥
[其他] 可以帮忙理论计算 (0/1030) SHUQI. 2024-07-12 2024-07-12 15:28:37 by SHUQI.
[MS] 勾选optimize cell不收敛 24 (4/1522) suqing123 2022-11-18 2024-07-12 14:27:22 by 7821655a
[资源] 求wxdragon安装包 10 (2/1602) 么路么 2024-07-10 2024-07-12 12:53:04 by 漫天飘雪
[热点前沿 ] 能带穿越 20 (2/1234) yxq小杨 2024-07-09 2024-07-10 17:51:01 by yxq小杨
[资源] 230种空间点群记号 (1/1771) ljh-000 2012-06-07 2024-07-09 21:21:05 by 好fan的yao
[QE(Pwsc ] 请问,使用QE计算声子谱中断后如何续算? (5/2383) XYLIXX 2024-07-06 2024-07-08 18:31:35 by XYLIXX
[Vasp&Me ] vasp计算出来的弹性常数单位kBar怎么转换成N/M呀 15 (3/1497) 南笙iii 2024-07-06 2024-07-08 15:37:15 by 南笙iii
[MS] 请教一下Demol结构优化不收敛问题 10 (0/2909) zjl1ke 2024-07-08 2024-07-08 10:29:57 by zjl1ke
[其他] P25 TiO2的DFT计算模拟 50 (3/1346) xiaomayijia 2020-07-16 2024-07-08 07:47:05 by 王玉玺332
[MS] 用MS计算,如何确定原子磁化强度,如何确认材料获得了正确的磁化状态。 5 (0/846) mashuai12 2024-07-07 2024-07-07 16:11:50 by mashuai12
[MS] 单层石墨建立 5 (7/1191) juncaixing 2024-07-04 2024-07-06 09:20:42 by juncaixing
[MS] 怎么查看真空层建立的晶体结构是否合理啊 (8/646) 学术肥料 2024-06-28 2024-07-04 19:16:51 by fgmsyutong
[Vasp&Me ] CINEB计算要固定表面的所有原子吗? 15 (1/721) 还想努力 2024-07-03 2024-07-04 19:11:45 by fgmsyutong
[Vasp&Me ] 如何VASP加入赝原子empty spheres/pseudoatom计算过量电子位置band、dos、bader 15 (0/950) HHbluefish 2024-07-03 2024-07-03 09:34:23 by HHbluefish
[其他] 居里温度的计算,mcsolver软件的使用问题 30 (3/1465) 学员xK5BfU 2024-07-01 2024-07-01 13:56:03 by zwy0109
[Vasp&Me ] 第一性原理计算VASP结构优化计算Al单质的内聚能,运行过程中出现关于能带的警告 5 (1/1185) MMAKEE 2024-06-25 2024-06-30 22:12:04 by rlafite
[资源] 开源量子计算软件cp2k 4.1 的input manual, 格式为chm (43/4198) leeeru 2016-12-08 2024-06-30 07:47:41 by sbingyi
[热点前沿 ] Vasp 版权问题 10 (5/4630) 竹叶青9 2024-06-22 2024-06-25 14:58:48 by 无所谓109
[Vasp&Me ] VASP:用Lobster 分析COHP时,一直处于“initializing PW system...”状态? 20 (3/1160) 天天相见 2024-06-23 2024-06-24 10:56:48 by 天天相见
[资源] 求一份MoSi2N4的cif文件 15 (1/1085) 朱64 2024-06-19 2024-06-24 03:48:13 by fgmsyutong
[MS] [已完结]LINUX CASTEP计算弹性常数 (6/1563) lzzjd 2014-03-27 2024-06-22 22:49:38 by 科研小白顺利
[Vasp&Me ] vasp算d带中心的问题 20 (1/1712) yuanxliang 2024-04-17 2024-06-18 19:39:05 by ca0yan9
[MS] MS中如何画出陷阱能级和密度的关系图 10 (0/549) liberty随风 2024-06-18 2024-06-18 17:19:45 by liberty随风
[MS] 请问castep计算出的能带图横轴数据缩放因子怎么计算 40 (1/642) fwj66 2024-06-12 2024-06-13 23:59:07 by fgmsyutong
[资源] 所有磁性点群的光电导张量 200 (3/808) chenzikun 2024-05-31 2024-06-13 13:21:48 by dxcharlary
[Vasp&Me ] 二维材料计算弹性常数 5 (4/714) 素云sy 2024-06-09 2024-06-13 08:30:44 by 素云sy
[MS] MS中哪个模块卡可以画陷阱能级和密度关系图 10 (0/527) liberty随风 2024-06-13 2024-06-13 00:06:41 by liberty随风
[Vasp&Me ] quantum ATK分析建模 10 (1/756) ycxzc520 2023-04-13 2024-06-12 18:15:47 by 韩员力
[MS] ITO(氧化铟锡)如何建模?? 100 (1/669) pgkvzdna 2024-06-06 2024-06-09 20:54:04 by fgmsyutong
[Vasp&Me ] 声子谱计算问题 20 (2/902) kongpiaopiao 2024-06-07 2024-06-09 20:52:28 by fgmsyutong
[QE(Pwsc ] Error in routine lambda (100): wrong # or too many modes 5 (0/834) 来就来也 2024-06-09 2024-06-09 10:29:12 by 来就来也
[Vasp&Me ] VASP版权 20 (3/1510) 麦田怪圈123 2022-02-21 2024-06-09 09:40:55 by longlll
[Vasp&Me ] mpirun报错 5 (0/832) 痛苦学习 2024-06-07 2024-06-07 20:50:34 by 痛苦学习
[MS] 求助 5 (0/521) huyi666 2024-06-01 2024-06-01 12:59:50 by huyi666
[Vasp&Me ] 能带和态度密度图对不齐 5 (6/1143) 林555 2024-05-31 2024-05-31 20:16:10 by XG-WUST
[Vasp&Me ] 掺杂原子半径对界面结构稳定性的影响 10 (4/1306) 晴呀么晴 2024-04-12 2024-05-31 14:36:14 by zzuzdd
[其他] 染料在不同溶剂中吸收和辐射不一样,能用DFT解释吗? 10 (3/735) 阳的一杯清茶 2024-05-16 2024-05-31 09:40:36 by 阳的一杯清茶
[Vasp&Me ] vasp各个功能详细参数设计技巧    ( 1 2 3 4 5 ) (220/16110) gulangyu 2014-05-12 2024-05-30 12:11:52 by Iduo417063
[Vasp&Me ] 第一性原理计算案例分享 (0/1165) 专注做科研的 2024-05-30 2024-05-30 11:06:05 by 专注做科研的
[Vasp&Me ] 【求助】Vasp5.2 计算介电常数的问题! (15/3892) liuhuimeiwoo 2011-03-26 2024-05-30 06:46:09 by witeen
[Vasp&Me ] [已完结]求助 LO-TO中的介电常数 (1/1554) peng85722 2013-10-14 2024-05-30 06:31:38 by witeen
[Vasp&Me ] [已完结]有没有利用vasp计算介电常数 (2/1655) VASP2010 2014-09-07 2024-05-30 06:29:21 by witeen
[QE(Pwsc ] 在NVIDIA GPU上运行Quantum Espresso (0/813) wangyikeco 2024-05-29 2024-05-29 23:00:44 by wangyikeco
[Vasp&Me ] vasp计算能带报错,出现BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES 10 (1/1999) 大力2010 2024-05-20 2024-05-29 04:47:56 by fgmsyutong
[MS] [已完结]MS中hbar怎么换算成uB? (6/3536) jjaigll12 2017-05-21 2024-05-28 06:01:29 by chenlijia
[Wien2k& ] 求wien2k软件安装问题 5 (1/652) lassock 2024-05-27 2024-05-27 23:39:12 by rlafite
[Vasp&Me ] p4vasp做能带图 60 (2/861) zmzmmz 2024-05-13 2024-05-23 09:33:34 by zmzmmz
[资源] 第一性原理计算 (32/749) fgmsyutong 2024-05-22 2024-05-23 06:44:05 by chenhuanlong
[其他] TDAP使用求助 10 (1/590) 铅笔书流年 2024-05-21 2024-05-22 15:56:31 by 锐利的碎片
[QE(Pwsc ] GPU版QE和VASP有多耗显存? 15 (1/2085) 望辰 2020-11-16 2024-05-22 03:37:29 by rlafite
[Vasp&Me ] 如何解决NiCo2O4同一原子位置,Ni和Co各0.5,vasp计算无法区别 50 (2/966) 学员KoKyUh 2024-05-08 2024-05-21 23:25:16 by rlafite
[Vasp&Me ] 推荐几个vasp处理计算结果的python脚本    ( 1 2 ) (66/10858) mywai520 2014-04-03 2024-05-20 13:51:34 by 河外星云
[Vasp&Me ] 1.5G光谱数据 5 (0/484) idushen 2024-05-18 2024-05-18 01:37:23 by idushen
[其他] 请问二维剥离能怎么计算 15 (1/624) ttong童 2024-05-17 2024-05-17 23:00:12 by fgmsyutong
[QE(Pwsc ] QE操作 10 (1/898) duang1233 2023-04-20 2024-05-17 21:22:15 by wangyikeco
[QE(Pwsc ] [已完结]QE输入文件求助(diamond.in ,graphite.in graphene.in) (5/1549) 夏沫有约 2020-04-17 2024-05-17 21:10:11 by wangyikeco
[Vasp&Me ] 均方位移分析 20 (2/3181) 有何不可琼 2021-09-23 2024-05-16 17:07:32 by 流水不腐丶
[Vasp&Me ] 求助 消虚频 成功有偿 20 (1/601) 婆婆狗 2024-05-15 2024-05-16 12:32:21 by fgmsyutong
[QE(Pwsc ] 声子谱问题 5 (2/616) 读不下去就run 2024-05-15 2024-05-15 18:47:55 by 读不下去就run
[Vasp&Me ] VASP+PHONOPY计算mode Gruneisen系数问题 (5/587) 今天满课呦 2024-05-15 2024-05-15 16:00:02 by chenyan99mc
[MS] MS高熵合金 5 (7/2525) 对方拒绝了你 2021-09-29 2024-05-13 21:12:29 by 科研小白顺利
[其他] 有偿求助GCMC计算做密度吸附图,动力学模拟 (1/967) 学员uA0WJR 2024-02-04 2024-05-13 08:24:18 by windowtt
[MS] 求助ms 5 (0/518) Ljyy祎 2024-05-12 2024-05-12 16:43:45 by Ljyy祎
[其他] 零点能 5 (2/1673) 栗子zi zi 2024-05-10 2024-05-11 10:08:40 by 栗子zi zi
[热点前沿 ] 超导三元凸包图 10 (1/1033) 学渣进行中 2024-04-17 2024-05-09 00:29:08 by dxcharlary
[Vasp&Me ] 关于AIMD计算,温度太低的求助。 50 (0/1017) wfbgc 2024-05-08 2024-05-08 19:19:43 by wfbgc
[Vasp&Me ] 求TDEP package 40 (2/1120) 孙士川1993 2021-03-24 2024-05-07 07:57:34 by 沐戈_
[MS] 求一份CASTEP计算半导体及异质结光学性质和非线性光学教程 (16/831) guopengzhen 2024-05-03 2024-05-05 19:32:25 by guopengzhen
[Vasp&Me ] Pb化合物磁性问题-vasp计算! (3/820) Trooo 2024-05-02 2024-05-04 15:29:04 by Trooo
[Vasp&Me ] NEW RELEASE: VASP.6.4.3 (1/3456) rlafite 2024-03-20 2024-05-04 09:28:03 by VASP2010
[资源] [已完结]急求EMTO-CPA软件安装包,想计算高熵合金,谢谢各位大佬 (4/2656) PHL411 2018-11-16 2024-05-04 05:47:37 by 锐利的碎片
[Vasp&Me ] vasp计算的一些问题 20 (3/1064) 学vasp的小白 2024-04-23 2024-05-03 12:33:31 by fyuewen
[MS] [已完结]MS怎样设置磁矩? (2/1344) 希望能上up 2018-08-10 2024-05-02 21:10:43 by 邂逅夏青
[MS] 异质结优化 10 (1/1489) zmzmmz 2024-03-18 2024-05-02 12:12:08 by fgmsyutong
[Vasp&Me ] LiNiO2的slab模型掺杂W原子后,W周围的氧原子受力不收敛怎么办? 5 (1/964) 1275716025 2024-03-20 2024-05-02 12:11:05 by fgmsyutong
[Vasp&Me ] 请问界面两侧的原子怎么设置U值? 18 (1/643) 还想努力 2024-03-30 2024-05-02 12:09:52 by fgmsyutong
[Vasp&Me ] 请教,有什么办法能算出指定轨道的电荷分布吗 (2/588) chowzjkka 2024-04-29 2024-05-02 11:56:06 by fgmsyutong
[Vasp&Me ] 求助:如何找到合理的表面吸附位点? (1/902) 1h1h1h1h 2024-03-01 2024-05-02 09:14:39 by fgmsyutong
[MS] 计算缺陷形成能,EVBM和EF应该怎么得到? 5 (5/1872) 计算工具人 2022-07-27 2024-05-02 09:13:30 by fgmsyutong
[QE(Pwsc ] 分波态密度or能带处理求助 20 (5/2329) 夏沫有约 2020-08-04 2024-05-02 09:08:33 by fgmsyutong
[MS] MS学习资料整理(转) (15/3483) chenqi000 2019-02-17 2024-05-01 19:54:12 by Vicky-Jing
[Vasp&Me ] vasp基础教程精选    ( 1 2 ) (77/6672) 前田庆次 2019-05-06 2024-04-30 19:56:27 by awmc2008
[Vasp&Me ] 原子固定了之后还发挥作用吗 (5/512) Wulililiya 2024-04-30 2024-04-30 12:05:40 by tzynew
[MS] 求指点,计算声子谱  failed   10 (3/1132) 大力2010 2024-04-16 2024-04-28 14:39:03 by mhslee
[MS] 请教一下,我用MS算能量,采取GGA可以收敛,改成HSE06的SCF energy就显示一条直线 10 (1/796) xssk 2024-04-09 2024-04-28 14:34:38 by mhslee
[MS] MS计算态密度的时候,PDOS无法计算是怎么回事? (3/1694) Mireier 2023-11-22 2024-04-28 11:53:33 by mhslee
[MS] CASTEP能量计算时不出现.Convergence.xcd和.Energies.xcd文件 10 (5/1995) 上23岸 2023-10-26 2024-04-28 11:46:37 by mhslee
[Vasp&Me ] vasp极化强度 5 (2/719) 学vasp的小白 2024-04-23 2024-04-27 16:51:45 by fyuewen
[其他] carrier density和mobility (3/1317) wangyikeco 2023-12-27 2024-04-27 15:05:13 by 追分筝
[QE(Pwsc ] QE-ralex计算耗时过高求助 20 (2/1961) 849621108 2020-09-04 2024-04-24 20:00:46 by 读不下去就run
[MS] 需一份Cr2O3原胞 20 (2/603) liu向前 2024-04-23 2024-04-24 16:57:33 by liu向前
[MS] 求助大佬们 (6/890) 1197800756 2024-04-24 2024-04-24 12:42:32 by gordon399
[MS] 求ms教程分享 10 (1/664) 望惜时W 2024-04-23 2024-04-24 11:04:17 by 1197800756
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