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abacusmodeling
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abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
GNU Lesser General Public License v3.0
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能否给出锕系元素U和Pu的轨道赝势
#330
songruipku
opened
1 month ago
0
!! CONVERGENCE HAS NOT BEEN ACHIEVED !!
#329
duousername1
opened
1 month ago
0
abacus案例测试
#328
meishengme
opened
1 month ago
0
nspin=4时，get_S将会没有输出
#327
liqiuyua
opened
1 month ago
0
request for usage guide of pyabacus module
#326
moolawooda
closed
1 month ago
0
Update gint.cpp
#325
proton010101
opened
2 months ago
0
Test: install ccache to reduce compilation time of GPU version ABACUS on testing machine
#324
dzzz2001
closed
3 months ago
0
HSE calculation is interrupted without error reports
#323
MumuMaster2021
opened
3 months ago
0
Difference of DOS between the amorphous structure relaxed by vasp and abacus
#322
MumuMaster2021
opened
3 months ago
4
非自洽能带计算不输出波函数的bug
#321
songruipku
opened
3 months ago
0
Questions about the plane wave base
#320
yang2022i
opened
3 months ago
0
Setting different value of OMP_NUM_THREADS results in the fail of simulation
#319
Love-sea
opened
3 months ago
0
关于锕系元素赝势及虚晶近似方法的建议
#318
songruipku
opened
3 months ago
0
CDFT报错
#317
liqiuyua
closed
1 month ago
0
对于CDFT的设置存在疑惑，请老师帮忙看看是否正确
#316
liqiuyua
closed
4 months ago
0
unknown error in the calculation of large system
#315
JTaozhang
opened
4 months ago
0
Pureorangeade patch 3
#314
Pureorangeade
closed
3 months ago
0
Pureorangeade patch 2
#313
Pureorangeade
closed
3 months ago
0
DFT➕U打开，却不起任何作用
#312
liqiuyua
closed
4 months ago
0
DFT➕U打开，却对能带不起任何作用。
#311
liqiuyua
closed
4 months ago
1
对于DFT➕U功能的问题
#310
liqiuyua
closed
4 months ago
0
Change `namespace A::B{}` to `namespace A{namespace B{}}`
#309
PeizeLin
closed
4 months ago
0
Fix: dos plot for nspin=2
#308
1041176461
closed
5 months ago
0
关于傅里叶变换网格的疑问
#307
WN90
closed
1 month ago
0
Initialize variable "no use c4" in bessel_basis.cpp
#306
Fisheory
closed
5 months ago
0
initialized some uninitialized variables before. And fix a containerOutOfBounds error.
#305
yuuv12
closed
5 months ago
0
Initialize info in /source/module_ri/ABFs_Construct_PCA.cpp
#304
HaCTang
closed
5 months ago
0
Pureorangeade patch 2
#303
Pureorangeade
closed
5 months ago
0
增加输出功能：输出每个原子的磁矩，极角和方位角
#302
liqiuyua
closed
5 months ago
1
warning.log shows “soc does not support gamma only calculation” when I am sure that lspinorb is set to be 0
#301
ZhongShen666
closed
5 months ago
0
warning.log shows “soc does not support gamma only calculation” when I am sure that lspinorb is set to be 0
#300
ZhongShen666
closed
5 months ago
1
安装abacus更多功能出现问题。
#299
liqiuyua
closed
5 months ago
1
Feature Request: Calculation of Second- and Third-Order Nonlinear Optical Properties
#298
SchrodingersCattt
closed
5 months ago
1
Add ENABLE_RAPIDJSON option to control the output of abacus.json
#297
pxlxingliang
closed
7 months ago
0
Errors while compiling ELPA.
#296
ignisfatuus28
closed
8 months ago
0
Optimize the GPU code of gint_rho using the CUDA math library
#295
dzzz2001
closed
8 months ago
1
Fix: several bugs exceeded the upper limit of int when calculating large systems
#294
PeizeLin
closed
8 months ago
0
For large atomic systems calculate band structures
#293
qlxu2015
closed
8 months ago
1
The efficiency issues in running molecular dynamics simulations with the abacus
#292
JiajiaLiu7451
closed
8 months ago
1
Update version & add tag
#291
wenfei-li
closed
9 months ago
0
Differences in memory consumption between version 3.4.0 & 3.4.2
#290
zhangzju
closed
8 months ago
1
Fix: fix Memory::print_all() result error (#2307)
#289
Critsium-xy
closed
10 months ago
0
Build(deps): Bump docker/build-push-action from 4 to 5
#288
dependabot[bot]
closed
11 months ago
1
Build(deps): Bump docker/setup-buildx-action from 2 to 3
#287
dependabot[bot]
closed
11 months ago
1
Build(deps): Bump docker/metadata-action from 4 to 5
#286
dependabot[bot]
closed
11 months ago
1
Build(deps): Bump aws-actions/configure-aws-credentials from 1 to 4
#285
dependabot[bot]
closed
11 months ago
1
Build(deps): Bump docker/login-action from 2 to 3
#284
dependabot[bot]
closed
11 months ago
1
Build(deps): Bump actions/checkout from 3 to 4
#283
dependabot[bot]
closed
11 months ago
1
Build(deps): Bump crazy-max/ghaction-github-pages from 2 to 4
#282
dependabot[bot]
closed
11 months ago
1
Build(deps): Bump aws-actions/configure-aws-credentials from 1 to 3
#281
dependabot[bot]
closed
11 months ago
1
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