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    [热点] 孩子确诊有中度注意力缺陷 水冰月月野兔 2025-12-08 刚刚
    [MS] 【求助】关于原子的轨道能 (6/410) dongdong3881 2009-07-20 2009-07-22 09:51:49 by dongdong3881
    [Wien2k& ] 【讨论】还是体积优化问题    ( 1 2 ) (12/668) 小胖妹yz 2009-06-28 2009-07-22 08:45:07 by 小胖妹yz
    [MS] 【求助】请教参数含义! (5/823) fo3mt2 2009-07-21 2009-07-22 07:15:38 by fo3mt2
    [MS] 【求助】对一个配合物分子进行minimize,无法运行 (4/325) bamamei 2009-07-21 2009-07-21 23:51:39 by cel0303
    [求助]spin polarization的计算 (5/379) hxwyy2005 2009-03-11 2009-07-21 21:36:59 by jghe
    [MS] 【求助】MS模块不能用,怎么回事?    ( 1 2 ) (18/1050) 秋水8202 2009-07-21 2009-07-21 20:12:38 by 秋水8202
    [MS] 【求助】计算磁矩问题 (7/706) 程伟686 2009-07-16 2009-07-21 18:36:39 by ydeng2639
    [MS] 【求助】MS集群计算的问题 (1/158) 静峰 2009-07-21 2009-07-21 17:39:38 by hgye
    [MS] 【求助】帮忙建模型    ( 1 2 ) (10/672) 2007000491 2009-07-18 2009-07-21 17:29:53 by 六198
    [其他] 【分享】分享:一个硕博生必备的研学网站, (27/1268) kongfuzi 2009-05-11 2009-07-21 17:15:06 by heartmale
    [Vasp&Me ] 【讨论】合金的形成焓可以是正的吗? (5/735) mxiangying 2009-07-17 2009-07-21 07:20:00 by condensed
    [Vasp&Me ] 【求助】vasp磁性计算,ismear参数的选择问题 (6/973) jugengfans 2009-07-19 2009-07-21 00:02:34 by jugengfans
    [MS] 【求助】communication failure怎么处理 (5/2555) jiawdd 2009-07-20 2009-07-20 23:47:39 by njuswj
    [QE(Pwsc ] 【求助】PWscf计算传输性质的原理跟ATK一样么? (2/269) xirainbow 2009-07-19 2009-07-20 22:20:43 by xirainbow
    [MS] 【求助】CASTEP计算过程中可不可以调出计算数据? (3/232) 学员TtYAjP 2009-07-20 2009-07-20 19:35:59 by shelay
    [Vasp&Me ] 【讨论】现在都开始加U了 (2/278) hakuna 2009-07-20 2009-07-20 19:35:32 by hakuna
    [Vasp&Me ] 【讨论】vasp算Li@c60h60    ( 1 2 ) (评阅+2) (11/982) bluejh 2009-06-11 2009-07-20 18:31:52 by bluejh
    [MS] 【求助】【求助】Pair correlation function分析【已解决】 (5/505) 466902981 2009-07-17 2009-07-20 17:45:05 by 466902981
    [其他] 【求助】问问 (0/109) babyhouse 2009-07-20 2009-07-20 17:30:17 by babyhouse
    [其他] 【分享】LMTO (评阅+3) (1/287) hakuna 2009-07-20 2009-07-20 16:37:51 by condensed
    [MS] 【求助】dmol中加电场优化详细操作 (6/446) fangyongxinxi 2009-07-19 2009-07-20 10:59:06 by study163
    [MS] 【求助】求procast教程 (1/204) yyl1976 2008-11-05 2009-07-20 10:30:20 by 双喜
    [MS] 【求助】求助castep能带图的一个问题 (6/445) bqx1984 2009-07-18 2009-07-20 08:57:29 by jiarenxu
    [MS] 【转帖】scf 以及 kohn_sham 是怎么实现的 (评阅+2) (2/171) fangyongxinxi 2009-07-17 2009-07-20 01:14:20 by zeoliters
    [Vasp&Me ] 【讨论】讨论Vasp计算弹性常数Cij的问题 (评阅+2) (5/1383) yuwenxianglong 2009-07-16 2009-07-19 22:52:05 by wuchenwf
    [MS] 【求助】MS计算高分子构象能量高低 2 (0/211) snorin 2009-07-19 2009-07-19 22:31:36 by snorin
    [QE(Pwsc ] 【分享】pwscf软件 (7/1056) lz830617 2009-06-04 2009-07-19 20:55:06 by fegg7502
    [QE(Pwsc ] 【分享】SCF is slow or does not converge (3/621) xirainbow 2009-07-18 2009-07-19 20:50:41 by fegg7502
    [MS] 【求助】咨询含时DFT (2/240) lxrui 2009-07-19 2009-07-19 20:34:44 by sdxuhong
    [其他] 【讨论】高斯03软件中可以使用DGauss的基组吗 (评阅+2) (2/170) 时光匆匆 2009-07-16 2009-07-19 20:14:18 by 时光匆匆
    [MS] 【讨论】固溶体与掺杂 (4/850) shelay 2009-07-18 2009-07-19 12:46:14 by shelay
    [Siesta& ] 【求助】ATK怎么计算偏压下分子的电荷密度分布和电压降 2 (2/260) lxmn 2009-07-13 2009-07-19 10:02:53 by fangyongxinxi
    [Wien2k& ] 【求助】初学wien2k想看看中文版的学习说明和例子 (5/925) gzqdyouxia 2009-07-08 2009-07-19 08:30:44 by condensed
    [MS] 【求助】键齿宽度是什么意思 (0/150) shaopeng6539 2009-07-19 2009-07-19 08:04:46 by shaopeng6539
    [Vasp&Me ] 【求助】有没有做Force Matching Method的,简单介绍一下。 10 (1/152) wangle_xq 2009-07-17 2009-07-19 06:36:58 by wangle_xq
    【讨论】linux防火墙的选择? (评阅+4) (9/418) q68 2009-06-06 2009-07-18 23:25:17 by dirtor
    [MS] 【求助】vibration modes求解方法 (0/127) shaopeng6539 2009-07-18 2009-07-18 16:52:07 by shaopeng6539
    [Abinit] 【求助】如何用abinit计算光子声子相互作用 (9/689) zzy1123 2009-07-15 2009-07-18 15:55:11 by lili558811
    [MS] 【求助】关于Material Studio中的MO Coefficient 5 (1/155) greekgreekgeng 2009-07-09 2009-07-18 15:42:56 by xiaochuanli
    [MS] 【求助】原子百分比 (3/407) wl080730 2009-07-17 2009-07-18 14:35:19 by zw1985915
    【求助】求助Materials Studio 4.4软件 (7/867) villageworm 2009-04-10 2009-07-18 10:54:52 by chen9110
    [QE(Pwsc ] 【求助】请教pwscf能够计算红外、拉曼等光谱吗?用哪些程序计算? (4/520) chuzhaonan 2009-06-03 2009-07-18 10:38:05 by watermall
    [MS] 【求助】MS关于晶体生长 (3/227) chen9110 2009-07-16 2009-07-18 10:37:08 by chen9110
    [QE(Pwsc ] 【求助】在运行PWSCF是总出现段错误,请高人指导一下 (4/279) 李子园 2009-06-19 2009-07-18 10:16:30 by watermall
    [MS] 【求助】MS 在Linux集群上多级运算出错 高手们来帮助解决下吧 2 (3/718) TYHB 2009-07-15 2009-07-18 02:17:07 by fuzp
    【分享】Conceptual Density Functional Theory (5/271) 化学元素 2008-11-29 2009-07-18 00:30:48 by awmc2008
    [MS] 【求助】iscd (8/480) Hector8275 2009-07-14 2009-07-18 00:06:51 by Hector8275
    [Siesta& ] 【求助】局部优化时,如何固定住其它原子 (9/628) freshgirl 2009-05-21 2009-07-17 23:46:51 by fangyongxinxi
    [MS] 【求助】请帮忙看看我的电子能带结构图,回一下审稿人的问题 (6/542) zi_shu 2009-07-15 2009-07-17 22:20:56 by duanludy
    [MS] 【求助】怎么没有导带? (5/341) stonezhoujun 2009-07-17 2009-07-17 20:59:32 by stonezhoujun
    [MS] 【求助】Castep优化时的问题 3 (3/487) mouse3511 2009-07-14 2009-07-17 20:28:45 by shelay
    [其他] [关贴]【其他】征集本版成功求助贴    ( 1 2 3 4 5 6 .. 9 ) (89/1792) wuli8 2009-06-02 2009-07-17 18:19:08 by wuyuxiah
    [Vasp&Me ] 【求助】求VENUS (8/866) xiaojie7783 2009-06-26 2009-07-17 17:43:18 by 六198
    [QE(Pwsc ] 【求助】pwscf中用ld1.x生成赝势 (3/653) watermall 2009-07-12 2009-07-17 16:14:57 by xirainbow
    [MS] 【求助】如何选择指定键长 (3/476) shaopeng6539 2009-07-16 2009-07-17 16:13:01 by shaopeng6539
    [MS] 【求助】怎样做缺陷,替换离子 (4/610) scdxchenfang 2009-07-16 2009-07-17 15:56:21 by 六198
    [MS] 【求助】价带导带问题 (4/680) shelay 2009-07-17 2009-07-17 15:49:13 by 六198
    [MS] 【求助】簇结构优化问题 (4/414) linldq 2009-07-14 2009-07-17 13:57:22 by zyj8119
    [MS] 【求助】关于PDOS的图的问题 (9/937) lcl211 2009-07-15 2009-07-17 13:44:11 by shelay
    [MS] 【求助】为什么提示 cannot find a valid license. (7/1886) ct417 2009-07-11 2009-07-17 13:40:38 by fah
    [MS] 【求助】MS计算晶格常数问题 (3/595) shelay 2009-07-13 2009-07-17 13:29:55 by fah
    [Siesta& ] 【求助】atk的windows版和LINUX版有何差别? (4/573) hedge 2009-06-01 2009-07-17 13:29:27 by jinxiaoyun
    [MS] 【求助】MS 4.2 安装过程中出错 (3/641) zcy0821 2009-07-14 2009-07-17 13:23:00 by lbambool
    [MS] 【讨论】MS在LINUX下的安装问题 (2/813) leerien 2009-07-14 2009-07-17 13:20:36 by lbambool
    [Vasp&Me ] 【求助】金属Lu的几何优化不收敛    ( 1 2 ) (14/840) laplacetalor 2009-07-13 2009-07-17 13:05:24 by 六198
    [MS] 【求助】求助帮忙分析化合物 (1/152) kangli8165 2009-07-16 2009-07-17 12:48:54 by shelay
    [MS] 【求助】MS计算问题    ( 1 2 ) (11/460) 肖明珠 2009-07-17 2009-07-17 12:44:10 by shelay
    [MS] 【其他】ms可以计算那几种过渡金属离子 4 (4/335) wl080730 2009-07-16 2009-07-17 10:21:17 by sss3012
    [QE(Pwsc ] 【原创】手把手讲解ESPRESSO并行编译安装 (评阅+8) (0/1340) xirainbow 2009-07-17 2009-07-17 10:16:24 by xirainbow
    [其他] 【分享】第一性原理资源存档子版成立!    ( 1 2 3 4 5 6 .. 17 ) (评阅+6) (167/3249) wuli8 2009-06-13 2009-07-17 10:16:05 by zxzj05
    [Vasp&Me ] 【讨论】vasp 单点能计算收敛    ( 1 2 ) (14/4653) zhangfan2192 2009-07-10 2009-07-17 10:07:12 by nkleof
    【求助】麻烦高手看下这是什么错 (7/597) xiaowandouer 2009-07-08 2009-07-17 08:38:53 by xiaowandouer
    [其他] 【求助】请教xcryden在window系统中如何安装 (3/757) tsingyurs 2009-07-16 2009-07-17 08:37:59 by xh512
    【讨论】如何确定两个电子结构是类似的或者相同! (5/414) loovfnd 2009-07-16 2009-07-16 22:50:54 by wuchenwf
    [MS] 【求助】ms中能分析脱附等温线吗? (5/335) zyj8119 2009-02-25 2009-07-16 22:35:06 by wuchenwf
    [QE(Pwsc ] 【分享】Getting the bulk energy in surface calculation (1/421) xirainbow 2009-07-16 2009-07-16 22:33:27 by wuchenwf
    [MS] 【求助】建模 (4/380) cuiwm2008 2009-06-20 2009-07-16 19:46:51 by lizhaozhang
    [Siesta& ] 【求助】two probe系统优化顺序 (3/352) freshgirl 2009-05-22 2009-07-16 15:14:04 by fangyongxinxi
    [MS] 【求助】电荷差分密度 (7/737) jinhongyan2009 2009-07-13 2009-07-16 15:13:32 by tianzongchangan
    [Siesta& ] 【求助】结构优化时异常终止如何继续运算 2 (2/222) freshgirl 2009-07-01 2009-07-16 15:03:55 by fangyongxinxi
    [MS] 【求助】哪个软件算能带会好点 (1/183) gongjf 2009-07-16 2009-07-16 14:59:25 by topten-gg
    [MS] 【求助】discover运行到一半不动了 (7/496) 点点儿 2009-07-14 2009-07-16 12:13:40 by cel0303
    [QE(Pwsc ] 【转帖】PWSCF计算H2的振动频率问题 (0/402) xirainbow 2009-07-16 2009-07-16 11:28:53 by xirainbow
    [QE(Pwsc ] 【分享】Trust radius (0/436) xirainbow 2009-07-16 2009-07-16 11:27:24 by xirainbow
    [QE(Pwsc ] 【原创】如何得到力常数 (评阅+5) (0/383) xirainbow 2009-07-16 2009-07-16 11:23:23 by xirainbow
    [QE(Pwsc ] 【求助】PWSCF计算的力常数怎么提取? (6/870) tfh00 2009-03-11 2009-07-16 11:14:15 by xirainbow
    [MS] 【求助】castepde 的问题    ( 1 2 ) (10/515) chen9110 2009-07-07 2009-07-16 09:39:47 by chen9110
    [Vasp&Me ] 【讨论】VASP 如何能带图 (7/997) ice_rain 2009-07-06 2009-07-16 09:31:36 by zeozhou
    [MS] 【求助】如何计算无序晶体的光学性质 (7/905) ljhlj 2009-07-06 2009-07-15 22:50:54 by ljhlj
    [MS] 【求助】amorphous cell 里面用不了dreding力场 (2/213) zyj8119 2009-07-14 2009-07-15 22:08:12 by qasd
    [MS] 【讨论】MS计算一般需要什么样配置的计算机?    ( 1 2 ) (14/1428) 学员TtYAjP 2009-07-04 2009-07-15 21:54:52 by njuswj
    [MS] 【求助】MS优化中出现的问题 (2/280) qifu 2009-07-15 2009-07-15 15:41:38 by qifu
    [MS] 组织模拟你做过啊?新手。不知道从何做起,望大侠指点下 (1/151) wjx868 2008-10-08 2009-07-15 14:03:58 by 小小月在天
    [MS] 【求助】分子动力学模拟的能量平衡问题! (2/417) 小老鼠151 2009-07-13 2009-07-15 10:46:46 by saitou
    [MS] 【求助】MS运行问题 (8/463) shelay 2009-06-23 2009-07-15 10:42:58 by scuwang
    [MS] 【求助】力场的选取 (3/298) shaopeng6539 2009-07-13 2009-07-15 10:42:35 by saitou
    [MS] 【求助】MS建完的模型计算时总出现下面的提示    ( 1 2 ) (10/716) 肖明珠 2009-07-13 2009-07-15 10:37:19 by scuwang
    [MS] 【求助】MS中Castep对于磁性体系的能量计算 (3/743) archhector 2009-06-01 2009-07-15 09:29:33 by 375713000
    【求助】离子液体模拟    ( 1 2 ) (评阅+2) (11/697) zyj8119 2008-12-25 2009-07-15 09:23:38 by topten-gg
    [MS] 【求助】【求助】如何搭建模型 (评阅+1) (2/256) yding99 2009-07-09 2009-07-14 20:11:20 by topten-gg
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