版块导航
正在加载中...
客户端APP下载
论文辅导
调剂小程序
登录
注册
帖子
帖子
用户
本版
24小时热门版块排行榜
>
考研
(268)
>
导师招生
(74)
>
虫友互识
(60)
>
考博
(16)
>
休闲灌水
(13)
>
文献求助
(8)
>
硕博家园
(6)
>
基金申请
(5)
>
博后之家
(4)
>
有机资源
(3)
>
找工作
(3)
>
公派出国
(2)
>
论文投稿
(2)
>
育儿交流
(1)
>
招聘信息布告栏
(1)
>
论文道贺祈福
(1)
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
北京石油化工学院2026年研究生招生接收调剂公告
管理团队
(金币库
94088.1
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
dxcharlary
jpchou
荣誉版主:
spur
zdhlover
wuchenwf
wuli8
aylayl08
zxzj05
nono2009
fegg7502
youzhizhe
zzy870720z
uuv2010
御剑江湖
yjcmwgk
liliangfang
ben_ladeng
cenwanglai
fzx2008
ljw4010
荣誉成员:
ym23
yjmaxpayne
xirainbow
watermall
ice_rain
study163
minmin_0082003
ylli
pro_junjie
ellsaking
mazuju028
zjuer
stractor
gzqdyouxia
zhang668
WDD880227
y1ding
12801
82/129
首页
上一页
80
81
82
83
84
85
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
]
356求调剂
gysy?s?a
2026-04-01
刚刚
[
MS
]
【求助】DOS 计算求助
(1/438)
562931235
2011-04-16
2011-04-19 12:52:35
by
zwz0902
[
Vasp&Me
]
【求助】用VASP和BOLTZTRAP算热电性能,怎么对VASP程序进行编译改造?
(2/907)
wwt_wgs
2011-03-01
2011-04-19 12:09:43
by
dwma
[
MS
]
【求助】关于加电场计算性质的问题
(12/1624)
meimeinn
2011-03-31
2011-04-19 11:18:41
by
frank_zhan
[
Siesta&
]
【交流】SIESTA的读法
(4/752)
freewain
2011-04-15
2011-04-19 10:39:03
by
tongji888
[
QE(Pwsc
]
【求助成功 】PWscf 进行pdos计算报错 error while reading from file
(13/2196)
hyde1022
2011-02-14
2011-04-19 10:05:37
by
guolianshun
[
MS
]
【求助】dmol3 过渡态消虚频!!
(4/2637)
juty136
2011-03-21
2011-04-19 09:51:08
by
juty136
[
MS
]
【求助】display style 中的cpk-scale的是什么意思?
(4/2541)
fishfly80
2010-03-10
2011-04-19 09:39:14
by
jianxian20
[
Vasp&Me
]
【求助】band calculation error
(4/878)
ustbwgs
2011-04-17
2011-04-19 09:25:55
by
liuhuimeiwoo
[
Vasp&Me
]
【求助】错误提示
(4/1143)
ustbwgs
2011-04-17
2011-04-19 09:25:06
by
liuhuimeiwoo
[
MS
]
【求助】利用ms怎么画出费米面?
(2/738)
feierxide
2011-03-28
2011-04-19 09:21:34
by
feierxide
[
MS
]
【求助】向大家请教Mn掺杂ZnO计算时的参数设置问题
(3/1027)
jinbiandou
2011-04-17
2011-04-19 09:08:42
by
jinbiandou
[
MS
]
【求助】有谁用过amorphous cell 吗
(5/954)
Excaliburn
2011-03-17
2011-04-19 09:02:03
by
fu19871111
[
MS
]
IR计算
(0/728)
yaoyinhua
2011-04-19
2011-04-19 08:48:27
by
yaoyinhua
[
MS
]
ZnO的能带
(7/1675)
yaoyinhua
2011-04-18
2011-04-19 08:43:18
by
yaoyinhua
[
Vasp&Me
]
新版VESTA有暗桩?
(2/307)
cavediger
2011-04-19
2011-04-19 08:37:05
by
youzhizhe
[
Vasp&Me
]
【求助】murn.f处理晶格常数
(2/566)
bnliu
2010-09-13
2011-04-18 22:06:59
by
fengshiquan
[
MS
]
【求助】Dmol 优化问题,能量曲线走高,但是收敛曲线是收敛的
(5/1241)
秋猫
2011-03-17
2011-04-18 21:58:09
by
yshl7237
[
热点前沿
]
【求助】第一性那个软件计算半导体材料费米能级不默认为零啊
(7/1194)
guolianshun
2011-03-30
2011-04-18 17:22:12
by
acridine
[
Vasp&Me
]
【求助成功】电子强相关作用多强才需要加U
(8/1450)
cenwanglai
2011-04-14
2011-04-18 17:13:25
by
anin
[
Wien2k&
]
【求助】如何计算薄膜结构
(2/536)
gzqdyouxia
2011-02-13
2011-04-18 17:06:37
by
anin
[
MS
]
【求助】castep 加U该如何 设置 (急 急 急!!!!)
(2/1571)
guodonglin
2011-04-15
2011-04-18 15:16:38
by
hecking
[
MS
]
计算求助
(0/217)
fagege2010
2011-04-18
2011-04-18 14:46:17
by
fagege2010
[
其他
]
FSM(fixed spin moment) 模拟Stoner parameter
(0/557)
weixp2008
2011-04-18
2011-04-18 14:01:55
by
weixp2008
[
其他
]
【求助】氧气分子的homo-lumo gap是多少?
(2/1578)
just_play
2011-04-14
2011-04-18 12:07:19
by
just_play
[
Siesta&
]
【求助成功】关于Li的计算问题
(5/610)
wuyan070987
2011-04-15
2011-04-18 10:11:54
by
fengshiquan
[
Vasp&Me
]
【求助】libc。so。6 段错误,求助
(2/828)
dyc_2008
2011-04-17
2011-04-18 09:37:01
by
dyc_2008
[
MS
]
【求助】MS计算停止的疑惑
(2/648)
liangziguangxue
2011-04-16
2011-04-18 06:30:42
by
liangziguangxue
[
MS
]
【求助成功】关于迁移势垒的问题
(1/824)
ahu1221
2011-04-17
2011-04-17 22:32:16
by
ahu1221
[
Vasp&Me
]
【求助】有关截断能测试问题
(6/1412)
yshl7237
2011-04-17
2011-04-17 21:36:25
by
yshl7237
[
MS
]
【求助】MS下的GULP模块求助
(1/562)
673454360
2011-04-17
2011-04-17 20:08:57
by
673454360
[
MS
]
【求助】materials studio 5.0 安装问题 (请各位高手指点 急!!!)
(11/1917)
x163_yu
2011-04-13
2011-04-17 20:06:09
by
yuan8863
[
Vasp&Me
]
【求助】DOSCAR
(14/1934)
ustbwgs
2011-04-03
2011-04-17 19:52:34
by
cocolv
[
Vasp&Me
]
【求助】收敛测试
(3/675)
wangla
2011-04-16
2011-04-17 19:11:45
by
wangla
[
MS
]
【求助】多原子结构supercell的k点选择
(3/929)
susie8642
2011-04-15
2011-04-17 17:23:04
by
susie8642
[
MS
]
【求助】请问,如何只删除晶胞中的某一个原子呢? 有图
(4/1666)
tranquilseaside
2011-04-17
2011-04-17 15:44:53
by
gxzong
[
MS
]
【求助】MS,前人工作是根据热容和自扩散系数判断,能否根据密度变化判断????
(0/333)
rzhheart
2011-04-17
2011-04-17 15:15:50
by
rzhheart
[
MS
]
【求助】求助
(2/225)
瞬间永恒
2011-03-23
2011-04-17 13:20:36
by
瞬间永恒
[
MS
]
[关贴]
【求助完毕】请问:MS中产生的.dis文件怎么转化为轨迹文件呢?
(评阅+2)
(1/532)
chenxiankai
2011-04-12
2011-04-17 11:52:15
by
zyxme
[
MS
]
【求助】怎样从建立三维周期晶胞,然后再切割成纳米结构??
(4/1386)
lixiao85
2011-04-08
2011-04-17 11:19:12
by
spring5908
[
其他
]
【求助】第一性原理研究者在国内有哪些出路?
(5/1159)
freewain
2011-04-15
2011-04-17 10:52:35
by
anhui_dali
[
MS
]
【求助】用Dmol3计算得到的态密度图看不懂,应该看哪方面书来解决
(3/820)
zhuzisummer
2011-04-15
2011-04-17 10:29:17
by
zhuzisummer
[
MS
]
【求助成功】求助!关于机器重启后计算的问题
(3/373)
dragon0508
2011-04-16
2011-04-17 09:25:14
by
houfeifan
[
MS
]
[求助]模拟的劈出表面是什么?
(4/892)
安德
2011-02-24
2011-04-17 09:00:03
by
seyou
[
MS
]
[关贴]
【求助】gateway server console 问题
(0/626)
njuctchem
2011-04-17
2011-04-17 00:10:56
by
njuctchem
[
MS
]
【求助】自由基的能量计算
(13/2063)
风清扬dlut
2011-04-12
2011-04-16 23:31:40
by
风清扬dlut
[
MS
]
【求助】Dmol3 的问题
(0/393)
zhuzisummer
2011-04-16
2011-04-16 21:05:16
by
zhuzisummer
[
Vasp&Me
]
【求助】单机上优化截断能,K点,sigma值出现错误
(16/1729)
kuangfg1987
2011-04-15
2011-04-16 19:19:27
by
snail594
[
Siesta&
]
【求助】VNL 段错误
(0/300)
yxcai
2011-04-16
2011-04-16 18:06:30
by
yxcai
[
MS
]
【求助】薄膜擴散建模方法
(2/311)
alphawei
2011-04-09
2011-04-16 13:02:07
by
alphawei
[
MS
]
【求助完成】Linux下安装MS5.5遇到问题
(4/887)
kaiwddf
2011-04-15
2011-04-16 12:49:02
by
kaiwddf
[
MS
]
【求助】MS 错误
(2/224)
05111034
2010-07-14
2011-04-16 11:23:54
by
Andyzd
[
MS
]
【求助】急求
(3/711)
lm214019
2011-04-15
2011-04-16 11:11:03
by
御剑江湖
[
MS
]
【求助】Discover 里的 line search是什么意思?
(2/369)
沁园春·雪
2011-03-30
2011-04-16 08:46:30
by
沁园春·雪
[
Vasp&Me
]
【求助】vasp计算面心立方结构的弹性常数出错
(3/1889)
VASP2010
2010-11-08
2011-04-16 07:09:35
by
babaleo
[
MS
]
【求助】弱弱地问一句。
(8/1089)
interwc
2011-04-14
2011-04-16 03:27:51
by
babaleo
[
其他
]
【特别提醒】求助类帖子请不要纯表回复
(评阅+5)
(5/888)
ben_ladeng
2011-04-15
2011-04-15 23:14:21
by
bingmou
[
MS
]
【求助】计算态密度
(6/826)
朱雪婷
2011-04-15
2011-04-15 21:51:52
by
朱雪婷
[
Siesta&
]
【求助】求助lev00
(
1
2
)
(17/1491)
Huanhuan5360
2009-05-19
2011-04-15 20:50:04
by
bingmou
[
其他
]
【求助】势能面投影
(2/271)
liuyusuc
2011-04-14
2011-04-15 16:42:35
by
liuyusuc
[
Vasp&Me
]
【求助】VASP运行问题
(6/1053)
likai0106
2011-04-15
2011-04-15 16:02:01
by
likai0106
[
MS
]
【求助】吉布斯自由能
(6/1425)
wunianleng
2011-04-13
2011-04-15 14:53:51
by
wunianleng
[
Vasp&Me
]
【原创】ICHARG=11和+U的计算
(9/2351)
nkleof
2010-04-29
2011-04-15 14:28:28
by
wujiandongde
[
MS
]
【求助成功】优化问题的求助!谢谢!
(9/796)
尹珺加油
2011-03-20
2011-04-15 14:25:59
by
dlthl
[
MS
]
【求助成功】弱问一下,在castep中怎样获得一个原子的受力呢?
(1/357)
susie8642
2011-04-15
2011-04-15 13:56:50
by
susie8642
[
Vasp&Me
]
【求助】作能带图
(3/630)
ustbwgs
2011-04-13
2011-04-15 11:30:59
by
wangziyan3
[
MS
]
【求助】计算出错
(0/188)
liuhongge1
2011-04-15
2011-04-15 11:29:16
by
liuhongge1
[
Vasp&Me
]
【分享】lev00处理vasp5.2输出文件问题
(评阅+2)
(2/577)
yongleli
2010-12-06
2011-04-15 11:25:44
by
youzhizhe
[
其他
]
【求助】用什么软件呢
(0/228)
xiaoxiao136
2011-04-15
2011-04-15 11:14:01
by
xiaoxiao136
[
MS
]
【求助】fedora core 上安装MS
(0/242)
zjuer
2011-04-15
2011-04-15 11:05:24
by
zjuer
[
Vasp&Me
]
【其他】vasp中k点问题
(3/748)
xiehui0608
2011-04-13
2011-04-15 10:56:26
by
285058420
[
Siesta&
]
【求助】求 PAO.Basis
(1/548)
qjj_fighting
2011-04-01
2011-04-15 10:43:33
by
fengshiquan
[
MS
]
【求助】MS测溶液结晶相变点模块请教!
(0/467)
pinkrose
2011-04-15
2011-04-15 10:30:16
by
pinkrose
[
MS
]
【求助成功】在MS软件中,怎样复制一个原胞去建立超晶胞?
(2/3068)
dragon0508
2011-04-14
2011-04-15 10:27:42
by
phys
[
MS
]
【求助】MS5.0关于计算拉曼光谱
(5/1530)
guolianshun
2010-10-29
2011-04-15 10:17:38
by
susie8642
[
MS
]
【求助】MS,沸石结构散开了,跪求高手指点!
(1/525)
海洋kissy
2011-04-15
2011-04-15 10:13:35
by
yaodu
[
MS
]
【求助】学习materials stuodio 首先要懂哪些基础知识?
(5/1213)
seyou
2011-04-14
2011-04-15 10:01:18
by
hanpeng972
[
MS
]
【求助】MS沸石进行几何优化后怎样找优化后的结构
(2/556)
一粟待海
2010-12-27
2011-04-15 09:56:57
by
海洋kissy
[
Siesta&
]
【求助】siesta并行老是会死
(
1
2
)
(17/1281)
smartly
2010-07-22
2011-04-15 09:22:41
by
zhangguangping
[
MS
]
【求助】关于dmol3中吉布斯自由能的问题
(2/1261)
juty136
2011-04-13
2011-04-15 09:17:32
by
冷寂123
[
其他
]
【求助】5金币求助MS中如何建立黄铜矿结构CuInSe2晶胞模型
(2/699)
uber
2011-04-14
2011-04-15 09:12:33
by
zzy870720z
[
Siesta&
]
【求助】siesta 平行求助!
(2/434)
luckstar05
2011-04-14
2011-04-15 09:09:22
by
guohuazhong
[
其他
]
【求助】菜鸟求助
(1/297)
flyerlyd
2011-04-14
2011-04-14 23:15:17
by
媛媛1223
[
QE(Pwsc
]
【求助】pw91赝势用不了
(3/1076)
feierxide
2011-04-14
2011-04-14 21:47:11
by
souledge
[
MS
]
【求助】请问为什么我的discover模块的分析功能没有被激活呢?
(0/241)
chenxiankai
2011-04-14
2011-04-14 20:28:59
by
chenxiankai
[
Siesta&
]
【求助】Siesta做过渡态,非平衡态的问题
(2/480)
hitchar514
2011-04-14
2011-04-14 18:50:07
by
hitchar514
[
Siesta&
]
【求助】siesta进行ordern计算出错求助
(4/1542)
漂浮的萸
2011-04-14
2011-04-14 18:49:22
by
guohuazhong
[
Siesta&
]
【求助】siesta 并行安装
(2/1046)
louazhao
2011-04-13
2011-04-14 18:48:40
by
guohuazhong
[
其他
]
【求助】求教:跳跃整数
(3/477)
海湾
2011-01-11
2011-04-14 17:24:24
by
ujqt007
[
Vasp&Me
]
【求助】不用lev00如何画有数值的电荷密度图?x坐标,y坐标等
(8/1631)
calos818
2009-11-13
2011-04-14 16:45:08
by
haowenping
[
Vasp&Me
]
【求助完毕】lev00是否可以用来处理ELFCAR文件?
(
1
2
)
(15/1786)
cenwanglai
2010-09-10
2011-04-14 16:41:26
by
haowenping
[
Abinit
]
【求助】Abinit可以算掺杂的能带吗?最多能算到多少个原子?
(5/1369)
qiwei505
2010-04-27
2011-04-14 16:35:53
by
fanny0007
[
Abinit
]
【求助成功】Si 的激子结合能
(2/2692)
子虚乌有5388
2010-05-29
2011-04-14 16:27:18
by
fanny0007
[
Abinit
]
【求助】GW计算中k点的选择问题
(
1
2
)
(16/1966)
hometownlove
2010-05-20
2011-04-14 16:22:34
by
fanny0007
[
MS
]
【求助成功】MS遇到问题打不开
(1/664)
qiudong1009
2011-04-14
2011-04-14 15:44:39
by
zhang668
[
MS
]
【求助】降低 max iteration,设置多少合适?
(4/1870)
wzh871115
2011-04-13
2011-04-14 13:38:43
by
wzh871115
[
热点前沿
]
【求助】求大神指点 光电子材料
(3/672)
Andyzd
2011-04-12
2011-04-14 12:24:02
by
Andyzd
[
Vasp&Me
]
【求助成功】DOS计算ICHARG=11出现警告,请高手帮忙
(9/2469)
wujiandongde
2011-04-11
2011-04-14 11:10:09
by
cenwanglai
[
Siesta&
]
【求助】siesta使用B3lyp但是没有输出文件,所以找不出错误
(6/1215)
minmin_0082003
2009-12-03
2011-04-14 11:01:42
by
ifmc1234
[
热点前沿
]
【求助】VASP SIESTA 磁矩
(评阅-1)
(4/1604)
leila3409
2011-04-12
2011-04-14 11:00:14
by
ifmc1234
[
MS
]
【其他】发个小讨论~请问你是自学MS还是有人指导呢?
(
1
2
3
4
)
(30/1651)
水之源
2011-03-25
2011-04-14 10:45:53
by
花魅山青
12801
82/129
首页
上一页
80
81
82
83
84
85
下一页
相关版块跳转
第一性原理
量子化学
计算模拟
分子模拟
仿真模拟
程序语言
查看
最后发表
发贴时间
按降序排列
按升序排列