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[热点] 垃圾破二本职称评审标准 Yyds55 2025-12-25 刚刚
[CPMD/CP ] [已完结]CPMD初试-单点计算都不收敛 (评阅+1) (3/1440) jiangbin_0 2014-02-03 2014-02-23 17:22:39 by yoghurt117
[CPMD/CP ] [已完结][关贴]请问，跑MD中，用到MSST方法时，CMASS应该怎么计算？ (评阅+1) (2/818) herarysara 2014-02-12 2014-02-13 10:32:27 by herarysara
[CPMD/CP ] 【讨论】CPMD中多温度点的设置 (7/1579) lixf 2010-08-28 2014-01-19 12:34:13 by hufeng
[CPMD/CP ] CPMD中用NOSE控温法温度远离目标怎么办 (评阅+1) (4/746) voleyes 2013-11-19 2014-01-18 11:34:52 by hufeng
[CPMD/CP ] CPMD 3.17.1 新版更新与与ubuntu + gcc4.6 + openmpi并行编译 (评阅+8) (3/2035) ChemiAndy 2013-09-05 2014-01-13 18:58:03 by 一声叹息010
[CPMD/CP ] [已完结][关贴]wannier中心可以采用分子力场来算吗 (评阅+1) (1/577) furyrock 2013-12-20 2013-12-20 15:50:20 by furyrock
[CPMD/CP ] CPMD怎么得到周期性的轨迹文件？ (评阅+1) (1/760) voleyes 2013-11-30 2013-12-07 11:02:45 by vallen
[CPMD/CP ] [已完结]CPMD模拟过程中原子位置固定 (评阅+1) (2/1454) yongqzhou 2013-11-19 2013-11-20 10:33:31 by 海文化学
[CPMD/CP ] CPMD和CP2K哪个更好用？ (评阅+1) (1/2666) voleyes 2013-11-04 2013-11-06 12:54:51 by ChemiAndy
[CPMD/CP ] [已完结]关于cp2K软件的使用 (0/4991) weinazh 2013-10-27 2013-10-27 16:12:06 by weinazh
[CPMD/CP ] [已完结]【已经解决，编译出的问题】cpmd计算出错：PROGRAM STOPS IN SUBROUTINE RECPNEW (3/1346) cenwanglai 2013-08-30 2013-09-24 10:26:19 by 向日葵2012
[CPMD/CP ] 如何生成基组？ (0/1040) slym 2013-09-22 2013-09-22 09:45:30 by slym
[CPMD/CP ] 【求助】出现forrtl: severe (174): SIGSEGV, segmentation fault occurred (4/3681) xiaoma541 2010-10-08 2013-09-05 04:42:45 by 贺仪
[CPMD/CP ] [已完结]【已经解决，编译出的问题】DAY3_water_inp1计算出错 (1/770) cenwanglai 2013-08-31 2013-09-01 08:24:11 by cenwanglai
[CPMD/CP ] [已完结]cpmd输入文件中原子坐标如何准备？ (2/1735) cenwanglai 2013-08-22 2013-08-23 10:56:24 by ChemiAndy
[CPMD/CP ] [已完结]利用CPMD软件如何实现同时进行晶胞和胞内原子位置的优化 (7/1642) baoyuan6969 2013-08-12 2013-08-15 01:16:29 by ChemiAndy
[CPMD/CP ] 模拟分子晶体的第一原理软件 (9/1327) leila3409 2013-07-04 2013-07-24 22:46:33 by baoyuan6969
[CPMD/CP ] [已完结]CPMD跑动力学 (模拟EPI+1)(6/1650) 雪灵 2012-05-30 2013-07-18 01:05:03 by ChemiAndy
[CPMD/CP ] [已完结]求CPMD源码及安装文件~ (7/1646) uuv2010 2013-06-27 2013-06-28 10:37:06 by uuv2010
[CPMD/CP ] [已完结][关贴]用CP2K计算64个氦原子体系的DFTMD，但是加入TDDFPT前后结果不变，谁知道是为什么？ (0/729) hcgz11802 2013-06-13 2013-06-13 10:32:16 by hcgz11802
[CPMD/CP ] [已完结]截断能 单位Ry 换算为eV？ (3/3644) jianying8996 2013-06-08 2013-06-10 10:16:46 by jianying8996
[CPMD/CP ] [已完结]CPMD势文件不足如何解决？ (4/1394) cenwanglai 2013-06-05 2013-06-09 21:25:40 by 一声叹息010
[CPMD/CP ] [已完结]CPMD RESTART (1/1368) akiyama 2013-03-13 2013-06-09 18:38:25 by 一声叹息010
[CPMD/CP ] 新手关于简单格子的晶体结构建模-gaussview & gnome crystal (评阅+5) (5/1834) yoghurt117 2012-03-04 2013-06-05 04:24:31 by 一声叹息010
[CPMD/CP ] 【求助】2个cpmd问题，一个是时间步长，一个是ficitious electronic mass！ (评阅+1) (11/1566) yoghurt117 2010-12-04 2013-06-03 15:06:25 by 一声叹息010
[CPMD/CP ] 【原创】CPMD3.15.1 和3.13.2在Ubuntu下的自动下载，安装，测试脚本 （Gfortran） (12/4086) ChemiAndy 2011-04-09 2013-05-21 04:37:59 by pppqqq8229
[CPMD/CP ] [已完结]疑问？？？ (0/305) sir123 2013-04-08 2013-04-08 09:08:38 by sir123
[CPMD/CP ] [已完结]氢气分子轰击还原氧化石墨烯（reduced Graphene Oxide）! (0/572) fo3mt2 2013-03-28 2013-03-28 10:47:28 by fo3mt2
[CPMD/CP ] 安装贴：Ubuntu 12.04(64) 并行编译CPMD3.15.3 (评阅+15) (模拟EPI+1)(4/2194) ChemiAndy 2012-08-29 2013-03-28 08:36:42 by qphll
[CPMD/CP ] [已完结]CPMD 做MD，添加阳离子出错 (0/333) yongqzhou 2013-03-21 2013-03-21 08:33:47 by yongqzhou
[CPMD/CP ] [已完结]cp2k用多少核并行效果好？ (6/2376) jfx9902 2013-02-18 2013-02-19 21:01:03 by ddll_slsl
[CPMD/CP ] [已完结]速度自相关函数的计算 (0/1665) z6242948 2013-01-31 2013-01-31 16:35:17 by z6242948
[CPMD/CP ] [已完结][关贴]求cp2k中MD计算，怎样加快scf收敛？ (2/2066) herarysara 2013-01-11 2013-01-28 15:27:34 by fuyuhaoy
[CPMD/CP ] [已完结]申请下载CPMD程序时遇到问题 (3/708) jarry@zyy 2013-01-23 2013-01-26 16:36:00 by jarry@zyy
[CPMD/CP ] [已完结]关于CPMD的几个困惑，还请高手前辈解惑 (1/642) jjkzh 2012-11-27 2012-12-11 21:14:44 by ddll_slsl
[CPMD/CP ] CP2K steps 步数设置中有没有最大值，求解？ (2/520) jianying8996 2012-12-06 2012-12-06 19:49:22 by jianying8996
[CPMD/CP ] [已完结]如何用CPMD算分子静电势产生的电场 (1/665) ter20 2012-11-30 2012-12-02 10:29:11 by z6242948
[CPMD/CP ] [已完结]用高斯做BOMD经典轨迹模拟解离时，如何定义解离路径和终止条件？？ (1/967) luosizuo 2012-11-13 2012-11-13 15:44:22 by y130701
[CPMD/CP ] [已完结]输出文件的自旋密度疑问 (1/997) z6242948 2012-11-07 2012-11-07 16:47:04 by liujx2010
[CPMD/CP ] [已完结]CPMD几何优化的问题 (1/1121) ewan 2012-05-17 2012-11-07 14:00:12 by z6242948
[CPMD/CP ] [已完结]求gx.x (0/301) mxiangying 2012-10-21 2012-10-21 02:58:09 by mxiangying
[CPMD/CP ] [已完结]Ti基组及赝势 (1/1476) nnipp 2012-08-20 2012-08-23 23:27:11 by safina.din
[CPMD/CP ] [已完结][关贴]求助p-C6H4(COO-)2离子间的距离 (0/461) ziran1 2012-08-14 2012-08-14 16:55:17 by ziran1
[CPMD/CP ] [已完结]关于表面吸附，单胞，超胞的简单问题求助 (0/1415) yoghurt117 2012-07-29 2012-07-29 10:17:22 by yoghurt117
[CPMD/CP ] 分子模拟压力 (3/785) jianying8996 2012-03-20 2012-07-18 06:48:47 by strive123123
[CPMD/CP ] [已完结]Geometry optimization keep y and z coordinate constant‏ (3/522) dd5818 2012-04-06 2012-06-08 18:43:20 by dd5818
[CPMD/CP ] [已完结][关贴]动力学模拟出错 (7/1479) jianying8996 2011-11-18 2012-03-25 06:42:59 by jianying8996
[CPMD/CP ] 【求助】cpmd.x生成出来，但是不能运行，是怎么回事啊？ (评阅+1) (7/1301) zyj8119 2010-12-28 2012-03-23 08:24:24 by yoghurt117
[CPMD/CP ] [已完结]cp2k/motion/BAND参数设置 (1/968) jianying8996 2011-12-04 2012-02-12 17:43:32 by safina.din
[CPMD/CP ] [已完结][关贴]请教cp2k计算分子极性 (4/1266) jianying8996 2012-01-12 2012-02-12 02:34:09 by safina.din
[CPMD/CP ] [已完结]［求助］求CPMD的赝势文件，哪位大侠分享一下 (1/722) seainocean 2012-02-03 2012-02-04 16:24:44 by mscic
[CPMD/CP ] [已完结]求金属铌（Nb）的赝势 (4/689) qipengos 2011-12-23 2012-01-05 21:58:25 by yoghurt117
[CPMD/CP ] 【求助】md跑几百步之后out文件出现NaN（无报错） (评阅+1) (11/2205) xk6891 2010-11-12 2011-12-29 18:49:53 by quanta
[CPMD/CP ] [已完结]四方相晶格，化学键少一个，是怎么回事？ (1/420) qipengos 2011-12-21 2011-12-22 09:55:24 by qipengos
[CPMD/CP ] [已完结]求Ti的赝势基组 (4/778) jiji851 2011-10-21 2011-12-07 20:44:50 by meixinqing
[CPMD/CP ] [已完结][关贴]CP2K 跑 MD 为什么分子跑到了周期性格子外面 (5/2381) nnipp 2011-11-27 2011-11-28 16:20:55 by nnipp
[CPMD/CP ] 请玩cp2k的大侠们看过来！ (2/1256) ewan 2011-11-27 2011-11-28 10:05:00 by ewan
[CPMD/CP ] [已完结]求.XYZ 文件获得任意原子距离工具    ( 1 2 ) (10/1443) nnipp 2011-11-16 2011-11-22 10:17:02 by nnipp
[CPMD/CP ] 【讨论】CPMD学习讨论    ( 1 2 ) (14/1862) lixf 2009-11-18 2011-11-14 13:46:51 by cenwanglai
[CPMD/CP ] 【讨论】电离能的测定 (评阅+1) (4/933) lixf 2010-09-12 2011-11-07 22:11:17 by qujinfeng
[CPMD/CP ] [已完结]cp2k并行编译出错 (3/2205) xk6891 2011-09-30 2011-11-02 22:55:02 by xk6891
[CPMD/CP ] [已完结]盒子，盒子 ：（ (0/709) yoghurt117 2011-11-01 2011-11-01 22:31:38 by yoghurt117
[CPMD/CP ] [已完结]CPMD算最大局域化wannier函数中心，wannier函数不收敛怎么办 (1/1754) cmkk 2011-10-17 2011-10-19 10:47:13 by cmkk
[CPMD/CP ] [已完结]扩散的建模 (0/660) maxwellscu 2011-09-05 2011-09-05 17:37:49 by maxwellscu
[CPMD/CP ] 请问：SCLAE S=2，对于三维体系，意思是建一个2*2*2的超晶胞吗？ (9/2433) xiaowu787 2011-07-07 2011-07-12 06:59:13 by ChemiAndy
[CPMD/CP ] [已完结]扩散 (评阅+1) (模拟EPI+1)(7/966) zxm86 2011-04-27 2011-07-04 01:24:06 by ChemiAndy
[CPMD/CP ] 【求助】能用CPMD判断一个小分子能否进入孔状化合物孔道吗? (模拟EPI+1)(2/550) hljiang 2011-01-31 2011-06-28 09:17:14 by hljiang
[CPMD/CP ] 【求助】The fictitious box mass 这个东西起到什么作用 (评阅+1) (3/915) xk6891 2010-11-30 2011-06-16 10:29:34 by yoghurt117
[CPMD/CP ] [已完结]CPMD系综模拟 (3/972) QQQ9589 2011-05-22 2011-06-05 11:14:49 by QQQ9589
[CPMD/CP ] 【求助】关于variable cell的cpmd计算 (评阅+1) (3/785) xk6891 2011-04-08 2011-05-27 13:46:59 by andong1988
[CPMD/CP ] 【求助】求cpmd2cube等post-processing tools？ (2/523) xk6891 2011-03-31 2011-05-26 20:23:37 by xk6891
[CPMD/CP ] 【求助】Hugoniot曲线 (2/1523) QQQ9589 2010-08-13 2011-05-13 10:32:37 by 392956443
[CPMD/CP ] 【求助】CPMD如何做结构优化，以及搜索能量曲面的local minimum (0/523) huazhorg 2011-05-06 2011-05-06 16:29:29 by huazhorg
[CPMD/CP ] 【求助】提几个cpmd初学的简单问题！ (评阅+2) (6/1691) yoghurt117 2010-09-22 2011-04-15 09:20:17 by ChemiAndy
[CPMD/CP ] 【求助】CPMD的疑问，电子能量 (评阅+1) (3/1280) zxm86 2010-09-17 2011-04-15 08:09:52 by ChemiAndy
[CPMD/CP ] [关贴]【求助】CPMD输入文件怎么不对 (0/532) lixf 2011-01-10 2011-01-10 20:45:33 by lixf
[CPMD/CP ] 【求助】请教一下MD中计算物质所带电量的方法 (评阅+1) (5/1255) xk6891 2011-01-03 2011-01-07 14:49:35 by xk6891
[CPMD/CP ] 【求助】编译CPMD出现错误 (评阅+1) (3/894) zyj8119 2010-12-27 2011-01-01 11:02:30 by valenhou001
[CPMD/CP ] 【原创】最新版CPMD+IFORT+MKL+LAM并行编译 (1/865) xianggui7895 2010-12-15 2010-12-15 21:37:42 by sg18408926
[CPMD/CP ] 【求助】动力学中轨线传播时能量不守恒问题 (0/388) 瑞拉 2010-12-15 2010-12-15 21:07:00 by 瑞拉
[CPMD/CP ] 【求助】Cpmd轨像文件的处理 (0/357) baoer3808 2010-12-13 2010-12-13 15:57:40 by baoer3808
[CPMD/CP ] 【求助】急！30金币求从头算分子动力学CPMD的源程序 (6/1431) jjf_sxnu 2008-12-30 2010-11-25 16:21:22 by genina911
[CPMD/CP ] 【求助】求赝势！！！ (1/690) qiqi2926 2010-11-21 2010-11-22 17:23:00 by xianggui7895
[CPMD/CP ] 【求助】求libatlas_64.a文件 (评阅+1) (1/511) xiaoma541 2010-10-11 2010-11-22 13:21:10 by xk6891
[CPMD/CP ] 【求助】关于cpmd分子动力学模拟的问题 (评阅+1) (1/769) baoer3808 2010-11-18 2010-11-19 09:41:55 by baoer3808
[CPMD/CP ] 【讨论】关于CPMD做凝聚态的问题 (评阅+1) (1/510) baoer3808 2010-11-17 2010-11-18 12:49:21 by xk6891
[CPMD/CP ] 【求助】CPMD计算的问题 (评阅+1) (3/807) QQQ9589 2010-11-10 2010-11-12 21:46:09 by xianggui7895
[CPMD/CP ] 【求助】CPMD服务器上并行计算结果为0 (评阅+1) (0/273) QQQ9589 2010-11-10 2010-11-10 17:18:31 by QQQ9589
[CPMD/CP ] 【讨论】非周期性在跑md过程中相对于非周期性有什么需要特别注意的地方么 (评阅+1) (1/778) xk6891 2010-10-06 2010-10-06 22:17:50 by yorckzhang
[CPMD/CP ] 【讨论】cpmd能不能应用于非晶体系中 (3/689) xk6891 2010-08-16 2010-09-10 13:13:25 by xk6891
[CPMD/CP ] 【讨论】求助cpmd的编译问题 (4/1365) xk6891 2010-08-19 2010-08-22 22:38:42 by xk6891
[CPMD/CP ] 【求助】CPMD计算BAND STRUCTURE (1/513) QQQ9589 2010-08-10 2010-08-12 11:46:25 by QQQ9589
[CPMD/CP ] 【讨论】晶体缺陷的理论计算 (6/1116) ljx2006 2010-07-18 2010-08-11 18:53:12 by manutdhk
[CPMD/CP ] 【求助】VMD 中cutoff的设置 (3/1546) 0xiaobao 2010-04-12 2010-08-10 09:59:10 by QQQ9589
[CPMD/CP ] 【求助】CPMD能计算的空间和时间尺度 (4/1201) ustbmars 2010-07-14 2010-07-24 09:43:32 by lixf
[CPMD/CP ] 【求助】如何用CPMD做AIMD的计算 (4/2003) liulh521 2010-06-22 2010-07-02 09:27:26 by yflchx
[CPMD/CP ] 【求助】请问CPMD主要用于处理什么体系？ (3/1055) wenxuan5788 2010-01-28 2010-06-28 17:00:55 by snoopyzhao
[CPMD/CP ] 【求助】CPMD问题！急。。。 (3/768) QQQ9589 2009-08-23 2010-06-11 09:35:42 by maxwellscu
[CPMD/CP ] 【求助】求cpmd赝势Sn_SGS_LDA.psp (0/451) kaiwddf 2010-05-31 2010-05-31 14:12:15 by kaiwddf
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