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Abinit
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最后发表
[
热点
]
2024 - Chemistry and Pharmacology of Drug Discovery
asymmsyn
2026-01-19
刚刚
[
Abinit
]
[已完结]
abinit的BSE计算中6个q矢量方向的意义?实空间主轴方向的介电函数是哪个?
(0/326)
肖瑞春
2014-05-23
2014-05-23 22:32:52
by
肖瑞春
[
Abinit
]
[已完结]
虫子们请教一个abinit并行安装的问题
(3/1041)
daofengwalan
2014-05-15
2014-05-22 10:49:30
by
souledge
[
Abinit
]
[已完结]
abinit安装出错
(4/1503)
lingzhe
2013-09-13
2014-05-12 07:06:14
by
daofengwalan
[
Abinit
]
[已完结]
为什么计算的能带图有带隙,但是对应的态密度图上看不出来带隙?
(3/2711)
葶葶孙
2014-05-06
2014-05-09 11:17:04
by
葶葶孙
[
Abinit
]
[已完结]
abinit电声耦合计算里qpath如何设置,急!
(0/439)
灿烂的幸福
2014-05-05
2014-05-05 19:51:43
by
灿烂的幸福
[
Abinit
]
[已完结]
晶格优化不收敛是怎么回事,锯齿形的。。。
(1/682)
灿烂的幸福
2014-05-03
2014-05-04 22:23:02
by
灿烂的幸福
[
Abinit
]
[已完结]
经验赝势 氮化镓能带模拟 赝势因子怎么看
(8/1326)
黄大仙在西安
2014-04-29
2014-05-02 10:11:44
by
黄大仙在西安
[
Abinit
]
[已完结]
abinit如何设置镧系金属Semi-Core electron,包括TM赝势生成?
(0/420)
hw45888792
2014-04-30
2014-04-30 11:51:26
by
hw45888792
[
Abinit
]
[已完结]
关于ABINIT计算四方结构弹性常数不收敛的问题
(5/1787)
yy08
2011-07-21
2014-04-27 05:59:12
by
gswylq
[
Abinit
]
[已完结]
50个金币求K的LDA Troullier-Martins Abinit的赝势
(0/873)
gswylq
2014-04-26
2014-04-26 20:55:17
by
gswylq
[
Abinit
]
[已完结]
【求助成功】存储空间不足?
(2/630)
lufly89
2012-02-20
2014-04-25 16:54:14
by
mywai520
[
Abinit
]
[已完结]
abinit里合金模型如何建立
(2/627)
灿烂的幸福
2014-04-23
2014-04-23 20:35:35
by
灿烂的幸福
[
Abinit
]
[已完结]
abinit 建模无解~~~ 求助!!
(
1
2
)
(16/1987)
大果子2010
2011-09-11
2014-04-23 19:23:06
by
灿烂的幸福
[
Abinit
]
求助台湾中正大学abinit教程里面的源代码
(0/492)
lidx123
2014-04-21
2014-04-21 20:02:59
by
lidx123
[
Abinit
]
[已完结]
超晶胞电声耦合计算的问题
(2/700)
灿烂的幸福
2014-04-14
2014-04-21 10:12:48
by
灿烂的幸福
[
Abinit
]
[已完结]
请问ABINIT计算excitation energy是针对什么体系的?
(4/690)
fishonwave
2014-04-03
2014-04-20 13:58:42
by
fishonwave
[
Abinit
]
rprim的选取
(3/749)
lidx123
2014-04-07
2014-04-20 12:51:18
by
yqzheng
[
Abinit
]
[已完结]
Abinit结构优化时使用自动优化给出的不是最优解?
(3/684)
ice_burg
2014-03-27
2014-04-19 19:31:12
by
yqzheng
[
Abinit
]
[已完结]
phonon linewidths是什么概念呢?
(0/659)
木木爱漂流瓶
2014-04-16
2014-04-16 17:10:28
by
木木爱漂流瓶
[
Abinit
]
[已完结]
abinit 如何用剪刀差修正静态非线性响应?
(0/570)
肖瑞春
2014-04-10
2014-04-10 11:23:02
by
肖瑞春
[
Abinit
]
[已完结]
fhi格式赝势文件的信息
(2/1037)
rjj09
2013-11-23
2014-04-09 21:51:05
by
放开那位大娘
[
Abinit
]
[已完结]
拓扑绝缘体
(2/781)
国花1989
2013-11-06
2014-04-09 14:45:07
by
国花1989
[
Abinit
]
[已完结]
abini 计算总能抽样K点网格的收敛,有疑问请教!!!
(1/424)
zbo007
2014-04-06
2014-04-08 10:51:01
by
zique
[
Abinit
]
[已完结]
abinit安装完成,运行不了!急急急!
(3/938)
zbo007
2014-04-03
2014-04-05 10:05:50
by
userhung
[
Abinit
]
[已完结]
abinit计算结果,单位换算求助!!!
(1/614)
zbo007
2014-03-31
2014-03-31 17:57:15
by
stractor
[
Abinit
]
[已完结]
请问abinit的赝势文件怎么能看有哪些到价电子?
(5/1188)
肖瑞春
2014-03-21
2014-03-24 21:43:13
by
KalaShayminS
[
Abinit
]
[已完结]
[关贴]
abinit 计算声子谱,第四步出现问题求助!
(0/907)
zbo007
2014-03-23
2014-03-23 11:23:25
by
zbo007
[
Abinit
]
[已完结]
关于C++中结果输出的问题
(8/1537)
hsfang
2014-03-18
2014-03-22 11:28:52
by
hsfang
[
Abinit
]
[已完结]
[关贴]
abinit计算热膨胀系数,求助大神!!!
(0/470)
zbo007
2014-03-19
2014-03-19 09:31:23
by
zbo007
[
Abinit
]
[已完结]
請問計算中加入van der waal's force
(0/355)
mouwat
2014-03-13
2014-03-13 17:09:37
by
mouwat
[
Abinit
]
[已完结]
急求大神帮忙解决abinit运行问题???
(0/287)
meiwei1988
2014-03-13
2014-03-13 16:36:15
by
meiwei1988
[
Abinit
]
[已完结]
Abinit 在windows下的运行得不到结果
(2/698)
liuz
2014-03-11
2014-03-12 13:27:01
by
liuz
[
Abinit
]
[已完结]
无实验数据情况下SCISSORS值如何设?
(1/479)
n120420018
2014-03-09
2014-03-10 14:29:57
by
pangrui1985
[
Abinit
]
[已完结]
只换元素不换位置poscar变不变?
(1/621)
阳光的影子
2014-02-24
2014-02-25 08:41:28
by
零下1℃
[
Abinit
]
[已完结]
真空能级如何确定
(0/3434)
cqx16
2014-02-18
2014-02-18 08:52:56
by
cqx16
[
Abinit
]
[已完结]
ZnO 声子谱的问题
(4/1415)
oxox6085
2014-01-17
2014-01-18 14:11:57
by
fengshiquan
[
Abinit
]
abinit 7.6.1下载
(0/1156)
lindlar0078
2014-01-17
2014-01-17 16:48:17
by
lindlar0078
[
Abinit
]
布居分析理论文献
(4/1495)
零下1℃
2014-01-06
2014-01-09 18:16:15
by
shlw0531
[
Abinit
]
[已完结]
从输出文件中怎么找dipole derivative unit vector 的坐标
(0/1144)
熊baby
2013-12-31
2013-12-31 11:12:59
by
熊baby
[
Abinit
]
结构参数优化时,需要对ISIF做出选择,这时原胞体积和形状的改变对计算结果有什么影响
(0/903)
零下1℃
2013-12-25
2013-12-25 15:10:59
by
零下1℃
[
Abinit
]
[已完结]
ABINIT中GW能隙修正计算出错
(
1
2
)
(11/1576)
whyyzf5725
2013-12-14
2013-12-24 11:27:36
by
whyyzf5725
[
Abinit
]
[已完结]
大神们,能不能帮忙分析一个Na电正极材料在有Na和无Na时候的DOS图·谢谢
(0/336)
1051358187
2013-12-11
2013-12-11 08:13:31
by
1051358187
[
Abinit
]
[已完结]
abinit 计算声子谱无法运行求助,急急急!
(0/659)
zbo007
2013-12-03
2013-12-06 09:51:20
by
zbo007
[
Abinit
]
[已完结]
求助ndivk的设置
(2/492)
qbaiyi
2013-12-04
2013-12-05 13:20:32
by
qbaiyi
[
Abinit
]
[已完结]
[关贴]
abinit 计算出的DOS例如tpaw1-4-DOS 能用gnuplot画出图吗?
(1/701)
zbo007
2013-08-07
2013-12-03 19:04:36
by
fzx2008
[
Abinit
]
【求助】关于graphene的声谱曲线
(1/549)
学员UKbkc5
2011-03-02
2013-11-21 16:47:33
by
qingeraaa
[
Abinit
]
[已完结]
VASP的修改后在abinit中使用有没有可能?
(1/521)
chenxin1992
2013-11-13
2013-11-14 05:10:32
by
jpchou
[
Abinit
]
[已完结]
CN能带与H2O的氧化还原能级
(0/539)
xiangpitou
2013-11-04
2013-11-04 16:25:26
by
xiangpitou
[
Abinit
]
[已完结]
MS画图求助
(4/627)
xiangpitou
2013-04-05
2013-11-04 13:09:21
by
xiangpitou
[
Abinit
]
[已完结]
abinit中如何用gw计算介电常数
(4/1349)
WDD880227
2013-06-06
2013-10-31 05:37:20
by
maxfei
[
Abinit
]
模拟金属钛薄膜热导率 有什么好方法
(0/365)
cumtlibt
2013-10-21
2013-10-21 17:09:23
by
cumtlibt
[
Abinit
]
【求助】abinit声子计算
(7/2086)
wendywater
2011-02-28
2013-10-21 13:33:52
by
fengshiquan
[
Abinit
]
[已完结]
算几何优化遇到的问题
(0/385)
superyoyo
2013-10-15
2013-10-15 15:48:01
by
superyoyo
[
Abinit
]
LMAXMIX 总能
(6/847)
guoshukuan
2012-05-05
2013-09-26 10:02:47
by
nicolemikeyi
[
Abinit
]
求助求助~abinit 安装到mac上 求帮助~
(6/1291)
sqzhang17
2013-09-25
2013-09-26 06:13:28
by
sqzhang17
[
Abinit
]
【讨论】abint计算ZnO带隙差的太大
(
1
2
3
)
(26/2661)
frank_zhan
2011-01-24
2013-09-24 07:28:17
by
pengliusss
[
Abinit
]
[已完结]
The eigenvector number1 has zero norm
(5/773)
mouwat
2013-09-17
2013-09-23 10:45:03
by
mouwat
[
Abinit
]
【求助】discrete-variational Xα cluster method,没入门的人的困惑
(8/1485)
seek269
2010-11-12
2013-09-22 18:06:44
by
张宇琴
[
Abinit
]
[已完结]
conversion from cartesian to fractional coordinates (有小程序可以实现吗?)
(2/519)
mao_benben
2013-09-10
2013-09-10 21:31:20
by
jerkwin
[
Abinit
]
[已完结]
dataset>14 出现 forrtl: severe (174):SIGSEGV, segmentation fault occurred
(0/985)
charles0116
2013-09-10
2013-09-10 12:07:08
by
charles0116
[
Abinit
]
[已完结]
请教关于收敛精度
(3/1492)
achuan90
2013-08-30
2013-09-04 23:06:06
by
souledge
[
Abinit
]
[已完结]
高斯错误 1716
(0/561)
panxx2012
2013-08-31
2013-08-31 16:40:50
by
panxx2012
[
Abinit
]
[已完结]
高手看过来:内部原子弛豫时自洽计算max grad (force/stress)无法满足收敛条件tolmxf
(2/835)
charles0116
2013-08-20
2013-08-23 01:59:25
by
charles0116
[
Abinit
]
[已完结]
Definition of the k-point grid
(3/745)
Akadēmía
2013-06-27
2013-08-16 04:39:16
by
tentacle
[
Abinit
]
[已完结]
abinit 计算4H-SiC问题(六角晶系)
(
1
2
)
(14/1968)
天气就是风景
2013-04-18
2013-08-13 06:53:14
by
天气就是风景
[
Abinit
]
[已完结]
优化原子核位置相当于优化原子位置么?
(3/638)
gynan2008
2013-07-23
2013-08-01 10:03:50
by
gynan2008
[
Abinit
]
[已完结]
abinit 在Ubuntu系统下怎么安装?
(9/1997)
天气就是风景
2012-08-14
2013-07-29 19:44:01
by
lesite
[
Abinit
]
[已完结]
DFT研究金属酶
(4/943)
红色石头6739
2012-09-12
2013-07-11 19:21:03
by
wangf44
[
Abinit
]
[已完结]
做材料力学性能研究是用vasp好还是ab initio 好啊?!
(
1
2
3
)
(20/3670)
hisap-nano
2011-10-27
2013-07-06 11:09:15
by
infrared123
[
Abinit
]
[已完结]
使用abinit,初装ubuntu时怎么分区?
(2/477)
charles0116
2013-07-04
2013-07-04 21:42:52
by
charles0116
[
Abinit
]
[已完结]
急!!请教大虾们过渡态优化(即加了TS)和普通优化(不加TS)两者之间有何区别?
(0/653)
skywyy2011
2013-07-02
2013-07-02 10:23:16
by
skywyy2011
[
Abinit
]
[已完结]
求Al3Os和Al5Os晶体数据库信息
(1/423)
mutong2011
2013-06-27
2013-06-30 11:06:47
by
souledge
[
Abinit
]
[已完结]
请问第一原理分子动力学能跑(两个方向上的)NPT系综吗?
(0/782)
shiling1813
2013-06-22
2013-06-22 14:30:36
by
shiling1813
[
Abinit
]
VASP弛豫收敛太慢
(18/5405)
guoshukuan
2012-02-16
2013-06-20 19:19:59
by
暖暖67
[
Abinit
]
[已完结]
vasp5.2运行终止
(5/2186)
guoshukuan
2011-12-25
2013-06-19 16:53:36
by
暖暖67
[
Abinit
]
[已完结]
求K的模守恒赝势文件
(4/804)
gynan2008
2013-05-29
2013-05-31 09:43:29
by
gynan2008
[
Abinit
]
[已完结]
问个问题
(1/343)
fengshiquan
2013-05-17
2013-05-17 11:11:59
by
fengshiquan
[
Abinit
]
[已完结]
学习abinit遇到的问题,关于表面能的计算
(4/776)
qbaiyi
2013-05-15
2013-05-15 13:54:27
by
qbaiyi
[
Abinit
]
[已完结]
请教gaussian计算化学反应的问题
(2/1110)
Gwax07
2013-05-07
2013-05-10 14:56:07
by
贺仪
[
Abinit
]
[已完结]
abinit中六角晶系的K空间剖分怎么确定?
(2/558)
天气就是风景
2013-05-03
2013-05-08 22:48:02
by
pariah
[
Abinit
]
abinit7.2.1安装
(2/947)
WDD880227
2013-05-03
2013-05-03 16:15:16
by
gzl9901
[
Abinit
]
【求助成功】abinit 计算CaO能带结构图,间接带隙直接带隙问题
(9/2691)
fanny0007
2011-03-14
2013-04-25 16:56:22
by
fengshiquan
[
Abinit
]
[已完结]
加压优化后能量更高????。。。。
(5/1020)
若博特
2013-04-18
2013-04-25 15:01:50
by
yinwei_li
[
Abinit
]
最新abinit-7.2.1版本
(4/2287)
lindlar0078
2013-04-24
2013-04-25 10:00:22
by
lyqwin
[
Abinit
]
【求助】abinit问题(anaddb无法使用)
(3/845)
sanwen9
2010-05-29
2013-04-19 06:49:46
by
123书生情缘
[
Abinit
]
[已完结]
求iodine 的paw 赝势
(2/401)
newness
2013-04-16
2013-04-17 03:29:57
by
newness
[
Abinit
]
[已完结]
计算不同压强的弹性常数如要如何设置变量啊?
(1ST强帖+1)
(2/708)
gynan2008
2013-04-08
2013-04-16 19:02:55
by
sars518
[
Abinit
]
【求助】加压优化计算
(9/1911)
xsw841020
2010-12-30
2013-04-16 19:00:32
by
sars518
[
Abinit
]
【求助】abinit 运行
(9/1427)
xsw841020
2010-12-03
2013-04-16 16:11:21
by
dxf_dxf_dxf
[
Abinit
]
[已完结]
ABINIT官网上的赝势不能下载
(3/1033)
yy08
2012-08-13
2013-04-16 10:05:04
by
ustcdw
[
Abinit
]
【求助】请问,aninit计算怎么算正常结束?
(9/1735)
mengfc
2011-04-06
2013-04-16 10:04:16
by
ustcdw
[
Abinit
]
[已完结]
声子谱计算求助
(3/1158)
fengshiquan
2013-04-06
2013-04-08 10:13:19
by
若博特
[
Abinit
]
[已完结]
求助高手,关于ABINIT计算声子谱的问题
(0/602)
若博特
2013-04-08
2013-04-08 10:06:04
by
若博特
[
Abinit
]
【求助】有关phonon linewidth
(2/925)
学员UKbkc5
2010-09-26
2013-04-08 07:20:14
by
随便注册
[
Abinit
]
[已完结]
利用Abinit计算介电函数
(8/1240)
yanrong_88
2013-04-04
2013-04-07 16:48:16
by
yanrong_88
[
Abinit
]
[已完结]
Abinit GGA+U问题
(1/632)
whw19850730
2013-03-19
2013-04-06 00:17:37
by
pariah
[
Abinit
]
【求助成功】声子能带和声子谱的联系
(
1
2
)
(16/3126)
qiqi2926
2010-07-05
2013-04-01 11:49:40
by
随便注册
[
Abinit
]
[已完结]
rf计算遇到的问题
(2/539)
gynan2008
2013-03-28
2013-03-31 20:43:07
by
Local_Spin
652
3/7
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