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小论文投稿
必上岸168
2025-12-14
刚刚
[
Vasp&Me
]
【求助】计算能带的问题!
(
1
2
)
(13/1214)
gaofenglili
2010-03-08
2010-05-05 19:52:58
by
luxia0210
[
MS
]
【求助】ms优化问题
(4/409)
06022065
2010-05-05
2010-05-05 16:12:31
by
06022065
[
Vasp&Me
]
【求助】vasp 的安装
(
1
2
)
(18/1821)
qnsyhanjiu
2010-03-22
2010-05-05 14:06:25
by
chensxxy
[
Vasp&Me
]
【求助】vasp could not write to fd=5, errno = 32?
(5/1099)
vaspnew
2010-05-03
2010-05-05 12:35:41
by
vaspnew
[
Vasp&Me
]
【求助】Berry相计算
(2/455)
nownok
2010-05-04
2010-05-05 12:32:20
by
luxia0210
[
Vasp&Me
]
【求助】vasp编译问题
(5/1674)
wang-lf09
2010-05-02
2010-05-05 12:23:35
by
luxia0210
[
MS
]
【求助】请问不能分析“Energy evolution”的原因。
(0/454)
mafei028
2010-05-05
2010-05-05 10:45:39
by
mafei028
[
MS
]
【求助】使用CASTEP做结构优化时一般能够收敛到多少步啊
(3/889)
fly_zhanglei
2010-05-05
2010-05-05 09:52:21
by
ym23
[
MS
]
【求助】氢氧化物晶体建模中遇到的问题
(2/407)
haina722
2010-05-04
2010-05-05 09:47:32
by
haina722
[
其他
]
【求助】富勒烯结构问题
(2/270)
kaypu
2010-05-04
2010-05-05 07:34:39
by
kaypu
[
MS
]
【求助】有关真空层 求助
(
1
2
)
(17/2085)
lxrui
2009-09-14
2010-05-04 22:43:46
by
luxia0210
[
MS
]
【求助】帮忙翻译几句话
(4/431)
liujie5631
2010-05-04
2010-05-04 22:37:16
by
luxia0210
[
Vasp&Me
]
【求助】差分电荷密度怎么分析
(2/1107)
chuchu6816
2010-05-04
2010-05-04 21:34:16
by
goldenfisher
[
其他
]
【求助】density
(3/339)
memgr
2010-05-04
2010-05-04 21:01:37
by
memgr
[
MS
]
【求助】dmol3所需电脑配置
(
1
2
)
(15/1337)
sqheyu
2010-05-03
2010-05-04 18:54:01
by
xiaohunhun
[
MS
]
【求助】关于弹性常数的计算!
(1/1925)
qifu
2010-05-03
2010-05-04 18:46:40
by
yindeqiang
[
Abinit
]
【求助】请教断开的任务如何接着算
(7/884)
casjxm
2010-05-02
2010-05-04 17:11:31
by
fzx2008
[
Abinit
]
[关贴]
【求助】abinit 计算出现如此错误,不知其原因
(0/248)
casjxm
2010-05-04
2010-05-04 16:52:08
by
casjxm
[
Vasp&Me
]
【求助】静态自洽计算电子收敛时力比较大
(3/1055)
zhang668
2010-05-04
2010-05-04 14:34:56
by
zhang668
[
其他
]
【讨论】第一性原理如何计算得到分子轨道的对称性??
(6/1248)
ghfan
2009-09-24
2010-05-04 14:14:52
by
guoguo3138
[
Wien2k&
]
【求助】轨道问题
(1/527)
defeat
2010-04-28
2010-05-04 14:09:47
by
guoguo3138
[
MS
]
【求助】热导率 电导率
(1/526)
newton3915
2010-05-04
2010-05-04 14:04:45
by
xirainbow
[
MS
]
【求助】请教各位高手优化顺序问题!
(
1
2
)
(10/1058)
liang7035
2010-04-25
2010-05-04 13:49:58
by
guoguo3138
[
MS
]
【求助】几何优化加束缚
(2/343)
liangfh12
2010-05-04
2010-05-04 13:28:55
by
guoguo3138
[
其他
]
【求助】问下第一原理类文章那个收稿最快阿
(7/675)
beyondstar
2010-05-03
2010-05-04 10:46:26
by
qnsyhanjiu
[
MS
]
【求助】剪切模量为负值?
(3/2887)
lchunmei001
2010-05-03
2010-05-04 10:07:58
by
lchunmei001
[
QE(Pwsc
]
【求助】pwscf LDAU and lspinorb
(3/908)
ads5ads5
2010-05-02
2010-05-04 10:04:53
by
goldenfisher
[
QE(Pwsc
]
【求助】请教projwfc输出文件的意义
(4/1175)
identation
2010-05-01
2010-05-04 10:04:09
by
goldenfisher
[
MS
]
【求助】关于Materials Studio软件如何配置电脑
(
1
2
)
(19/6510)
bzhshb
2009-08-24
2010-05-04 08:55:07
by
liufengbao100
[
Siesta&
]
【求助】格式转换
(1/371)
fengshiquan
2010-04-29
2010-05-04 08:24:03
by
xhsh
[
MS
]
【求助】集群,如何设置某个节点用多个CPU?
(5/1197)
viplaji006
2010-04-26
2010-05-04 00:18:15
by
xiaohunhun
[
Vasp&Me
]
【求助成功】charge-density read from file:unknown 是怎么回事呢?
(3/4323)
cenwanglai
2010-04-28
2010-05-04 00:00:16
by
luxia0210
[
MS
]
【求助】用ms切表面时怎么设置表面垂直向量?默认值总也改不了
(1/982)
ldp2004xy
2010-05-03
2010-05-03 23:58:43
by
acridine
[
Vasp&Me
]
【转帖】KPOINTS
(
1
2
)
(11/1661)
mingyan988
2010-05-01
2010-05-03 23:51:08
by
luxia0210
[
MS
]
【求助】如何在MS中构建多层graphene?
(
1
2
)
(13/1675)
子虚乌有5388
2009-09-04
2010-05-03 23:20:42
by
Yolanda7
[
MS
]
【求助】MS晶体结构文件cif和cmf有什么区别啊
(0/412)
lishourui111
2010-05-03
2010-05-03 20:12:36
by
lishourui111
[
MS
]
【求助】Dmol3构型优化出现“problem due to bad condition of overlap maxtrix! stop
(1/321)
wang0912302
2010-05-03
2010-05-03 17:10:24
by
wang0912302
[
MS
]
【求助】弹性常数
(3/907)
lchunmei001
2010-05-01
2010-05-03 10:13:13
by
ethu
[
MS
]
【求助】建立晶体模型的问题
(
1
2
)
(13/1110)
sd5623
2010-03-27
2010-05-03 09:30:35
by
lishourui111
[
MS
]
【其他】MS5.0好脆弱啊,害我白忙了一天
(
1
2
)
(19/1632)
happyjwx
2010-03-22
2010-05-03 09:23:50
by
happyjwx
[
MS
]
【求助】MS分子动力学加压力问题
(0/931)
bbboymyh
2010-05-03
2010-05-03 09:22:52
by
bbboymyh
[
MS
]
【求助】离子掺杂配位数问题
(0/877)
293596810
2010-05-02
2010-05-02 22:23:43
by
293596810
[
其他
]
【求助】赝势基组中的参数
(1/327)
iacwj03
2010-04-21
2010-05-02 17:03:01
by
iacwj03
[
其他
]
【其他】有没有关于第一原理的书?
(4/581)
chlfu
2010-05-01
2010-05-02 12:24:04
by
chlfu
[
MS
]
【求助】castep与dmol3的选择问题
(8/2022)
宏hong
2010-04-30
2010-05-02 10:06:08
by
宏hong
[
Vasp&Me
]
【求助】形成能的计算
(5/1007)
ddang100
2010-04-17
2010-05-02 08:47:15
by
cbFeng200881
[
MS
]
【其他】用LDA能计算空穴浓度吗?
(评阅+1)
(0/484)
zhenfeili
2010-05-01
2010-05-01 23:22:51
by
zhenfeili
[
热点前沿
]
【求助】声子谱的投影
(1/580)
zdd2008
2010-05-01
2010-05-01 23:19:57
by
citrine
[
QE(Pwsc
]
【求助】单斜结构的对称性
(2/887)
zhl2967
2010-04-30
2010-05-01 22:07:25
by
enola
[
MS
]
【求助】各位大侠,谁那有有关铁的第一原理计算的资源
(1/257)
薛金祥
2010-04-30
2010-05-01 19:21:41
by
wang0912302
[
热点前沿
]
【求助】现在有什么软件可以准确计算出晶体的能带能隙呢
(
1
2
)
(14/2180)
qiwei505
2010-04-26
2010-05-01 14:49:47
by
stractor
[
MS
]
【求助】关于掺杂
(1/572)
293596810
2010-05-01
2010-05-01 11:37:20
by
293596810
[
MS
]
【求助】急求助!!卡片号为12的ICSD数据
(2/262)
wholelife
2010-04-30
2010-05-01 11:23:34
by
buaa_fc
[
MS
]
【求助】优化是成功还是失败了???
(5/465)
liang7035
2010-04-30
2010-05-01 08:41:07
by
liufengbao100
[
其他
]
【分享】单位转化
(2/277)
citrine
2010-04-30
2010-05-01 07:50:41
by
xirainbow
[
Vasp&Me
]
【求助】差值电荷密度的物理意义
(6/1104)
zxinxin
2010-04-29
2010-05-01 02:29:17
by
wei.ji
[
Vasp&Me
]
【求助】vasp编译时,报错:cannot find -lmkl_em64t
(
1
2
)
(11/2545)
xiaowandouer
2010-04-27
2010-04-30 23:04:29
by
wangle_xq
[
MS
]
【求助】请教MS中有关Reflex的问题
(0/533)
xingyun--
2010-04-30
2010-04-30 20:43:48
by
xingyun--
[
Vasp&Me
]
【求助】VASP退出并出现以下错误提示
(5/1001)
含草
2010-04-29
2010-04-30 19:55:15
by
含草
[
其他
]
【求助】请问三氧化二铝的液体密度是多少呀?
(0/1205)
meimeinn
2010-04-30
2010-04-30 19:24:34
by
meimeinn
[
MS
]
【求助】请教高手给我指点一下有关扩散问题~~
(5/522)
zhongying111
2010-04-28
2010-04-30 16:58:38
by
qasd
[
其他
]
【分享】有奖活动通知--请点击里面链接
(2/456)
fegg7502
2010-04-02
2010-04-30 15:01:13
by
fegg7502
[
MS
]
【求助】castep建立晶体结构时出现孤立的原子是怎么回事
(3/1068)
xyzmuch
2010-04-30
2010-04-30 14:26:09
by
ym23
[
MS
]
【求助】MS的一个很神奇但也很郁闷的小问题
(3/1101)
麒麟半仙
2010-04-30
2010-04-30 12:33:17
by
zzy870720z
[
MS
]
【求助】MS弹性常数计算分析问题
(5/2315)
QQQ9589
2010-04-27
2010-04-30 11:41:37
by
QQQ9589
[
其他
]
【求助】请问用什么软件计算固体的发射光谱以及紫外可见吸收谱更准确?
(1/469)
mafei028
2010-04-30
2010-04-30 11:40:26
by
qinyuan1598
[
其他
]
【求助】溶剂化输入
(0/210)
nanjinger
2010-04-30
2010-04-30 09:59:37
by
nanjinger
[
MS
]
【求助】castep中IR计算的极化率和介电常数关系?
(3/2676)
zhanping
2010-04-28
2010-04-30 09:42:29
by
mafei028
[
Vasp&Me
]
【求助】活化能计算
(4/2600)
wsxrx
2010-04-01
2010-04-30 09:06:11
by
wsxrx
[
MS
]
【求助】materials studio 递交作业大概10分钟后就出错,高人帮忙看看
(5/1221)
qzhaosdu
2009-06-22
2010-04-30 08:42:35
by
liufengbao100
【求助】Materials-studio 4.4 (Windows)
(7/849)
lijingnba
2009-06-17
2010-04-30 08:41:31
by
liufengbao100
[
MS
]
【求助】Materials-Studio需要什么样的硬件支持才能运行
(9/2823)
肖海亭
2009-08-20
2010-04-30 08:39:27
by
liufengbao100
[
MS
]
【求助】Materials studio自动关闭
(
1
2
)
(11/2720)
glory7328
2009-07-13
2010-04-30 08:37:33
by
liufengbao100
[
MS
]
【原创】安装materials studio 4.4 for windows
(
1
2
)
(评阅+1)
(14/2811)
minbad
2009-07-08
2010-04-30 08:27:02
by
liufengbao100
[
MS
]
【其他】ms4.4
(5/689)
kuner
2010-04-26
2010-04-30 00:22:13
by
kuner
[
MS
]
【求助】castep中建立平面的问题
(1/768)
ramble81
2010-04-29
2010-04-29 23:50:44
by
acridine
[
Vasp&Me
]
【求助】vasp编译问题 BLAS
(
1
2
)
(16/2055)
bird007
2010-04-18
2010-04-29 23:12:02
by
chensxxy
[
MS
]
[关贴]
【求助】张永刚,韩雅芳,陈国良,郭建亭,万晓景,冯涤 《金属间化合物结构材料 》
(0/814)
lchunmei001
2010-04-29
2010-04-29 22:32:48
by
lchunmei001
[
MS
]
【求助】化学势怎么计算啊?
(8/2875)
pashanhu105
2010-04-26
2010-04-29 21:04:05
by
awmc2008
[
MS
]
【求助】Geteway timeout 问题??
(4/736)
liang7035
2010-04-28
2010-04-29 20:59:36
by
awmc2008
[
QE(Pwsc
]
【求助】为什么计算出的PDOS自旋向上态存在负值?
(9/1580)
identation
2010-04-28
2010-04-29 18:16:40
by
goldenfisher
[
MS
]
【求助】MS中如何把2*2的结构变成1*1的结构
(3/547)
a1597916
2010-04-29
2010-04-29 17:49:16
by
acridine
[
Vasp&Me
]
【求助】生成ban.dat时,出现错误
(4/942)
gleerat
2010-04-29
2010-04-29 16:29:10
by
gleerat
[
MS
]
【求助】关于建立超晶胞的问题
(2/2006)
霍萌
2010-04-29
2010-04-29 15:04:02
by
zengxiangm
[
Siesta&
]
【求助】如何将原子的布居分析和透射谱的移动联系起来啊
(4/612)
秋猫
2009-09-18
2010-04-29 14:44:02
by
秋猫
[
其他
]
[关贴]
【求助】Phys.Chem.Chem.Phys
(1/408)
wangrenni
2010-04-29
2010-04-29 13:21:05
by
qinyuan1598
[
热点前沿
]
【求助】如今什么软件可以进行ppm量级掺杂晶体能带的计算?
(1/311)
qiwei505
2010-04-29
2010-04-29 11:13:52
by
wuli8
[
MS
]
【求助】使用castep计算是遇见的问题
(2/447)
薛金祥
2010-04-28
2010-04-29 08:56:18
by
carlaty
[
MS
]
【求助】请高手介绍几本材料计算基础的书
(1/549)
蓝色_123
2010-04-28
2010-04-29 08:54:44
by
carlaty
[
Vasp&Me
]
【求助】DFT-D
(1/376)
chuchu6816
2010-04-27
2010-04-29 00:05:01
by
dancai1985
[
MS
]
【求助】Graphite Castep 结构优化为何层间距越算越大
(4/810)
zqbeckham7
2010-04-28
2010-04-28 22:44:37
by
zqbeckham7
[
Vasp&Me
]
【求助】开启自旋轨道耦合后的PDOS问题
(0/543)
ads5ads5
2010-04-27
2010-04-28 22:40:55
by
ads5ads5
[
MS
]
【求助】MS中Anneal 构象搜索结果问题
(0/232)
googo66
2010-04-28
2010-04-28 22:40:11
by
googo66
[
Vasp&Me
]
【求助成功】关于LORBIT的几个问题
(0/972)
gleerat
2010-04-28
2010-04-28 22:38:50
by
gleerat
[
MS
]
【求助】原子对的混合热
(0/175)
iamkz
2010-04-28
2010-04-28 22:38:40
by
iamkz
[
MS
]
【求助】从MS得出的CaFe2as2的原子坐标有问题。(已解决)
(0/173)
Prettyswan
2010-04-28
2010-04-28 22:37:46
by
Prettyswan
[
Vasp&Me
]
【求助】OUTCAR中的total charge!
(2/1181)
gaofenglili
2009-04-29
2010-04-28 20:22:05
by
westmonster
[
MS
]
【求助】金属性
(4/826)
06022065
2010-04-28
2010-04-28 20:16:29
by
锐利的碎片
[
Vasp&Me
]
【求助】原子间交换系数和居里温度的计算
(1/1592)
luolijin
2010-04-27
2010-04-28 20:02:28
by
meimeinn
[
MS
]
【求助】团簇的偶极矩
(2/274)
徐亮8090
2010-04-28
2010-04-28 19:37:51
by
meimeinn
12793
127/128
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