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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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V3.0.2
#238
13015339981
closed
1 year ago
0
cell-relax do not converge with L(S)DA+U in spin=2 system
#237
zjdai
closed
1 year ago
1
SCF calculation do not converge with L(S)DA+U in nspin=2 system
#236
zjdai
closed
1 year ago
4
1. add Exx_LRI::cal_exx_stress()
#235
PeizeLin
closed
2 years ago
0
ri: update submodule
#234
xinyangd
closed
2 years ago
0
1. change the computing range of Cs and Vs in Exx_LRI
#233
PeizeLin
closed
2 years ago
0
Merge v3.0.3
#232
dyzheng
closed
2 years ago
0
PBEsol+SOC cannot converge
#231
1041176461
closed
1 year ago
1
update exx
#230
PeizeLin
closed
2 years ago
0
merge LibRI and dev_LibRI
#229
PeizeLin
closed
2 years ago
0
constrain DFT for ABACUS
#228
1041176461
closed
2 years ago
0
1. add namespace RI
#227
PeizeLin
closed
2 years ago
0
Merge: update to v3.0.2
#226
dyzheng
closed
2 years ago
0
Add Exx_LRI::cal_exx_force()
#225
PeizeLin
closed
2 years ago
0
Program exits abnormally
#224
zjdai
closed
2 years ago
1
Bad results of band structure for SCAN calculations
#223
1041176461
closed
1 year ago
7
'running_md.log' will be concatenated when set `md_restart=1`
#222
1041176461
closed
1 year ago
1
MD calculation is failed using ABACUS in develop branch
#221
1041176461
closed
2 years ago
1
Fix: deleted useless file write_rho_dipole.cpp (#1423)
#220
dyzheng
closed
2 years ago
0
1. fix bug in LCAO_Hamilt::calculate_HR_exx_sparse()
#219
PeizeLin
closed
2 years ago
0
1. fix some little bugs and warnings
#218
PeizeLin
closed
2 years ago
0
The information of bravais lattice and point group is incorrect
#217
pxlxingliang
closed
2 years ago
1
Merge: update abacusmodeling/develop to ABACUS v3.0.1
#216
dyzheng
closed
2 years ago
0
update class LRI_CV
#215
PeizeLin
closed
2 years ago
0
1. fix bug in LCAO_Hamilt::calculate_HR_exx_sparse()
#214
PeizeLin
closed
2 years ago
0
1. fix bug in Exx_LRI energy
#213
PeizeLin
closed
2 years ago
0
Incorrect SCF energys for some STRU using the version 2.0 TZDP orbitals
#212
wszhang
closed
1 year ago
5
add cal_grad_overlap() in orb11 orb21 orb22
#211
PeizeLin
closed
2 years ago
0
File already exists but no hash specified (use URL_HASH)
#210
syllzp
closed
1 year ago
2
Modify the output of the rR file to a sparse matrix form.
#209
jingan-181
closed
2 years ago
0
Example: move sdft to stochastic
#208
dyzheng
closed
2 years ago
0
Docs: add the readme and running scripts for example
#207
dyzheng
closed
2 years ago
0
Merge: update 3.0.0 docs to abacusmodeling/abacus-develop.git
#206
dyzheng
closed
2 years ago
0
Can not read KPT file with `Line` mode by LibRI version
#205
1041176461
closed
1 year ago
1
There is no `.cube` file output with `out_chg=1`
#204
1041176461
closed
2 years ago
2
1. remove threshold in LRI_CV::DPcal().
#203
PeizeLin
closed
2 years ago
0
1. remove threshold in LRI_CV::DPcal(). Now Cws and Vws contain every…
#202
PeizeLin
closed
2 years ago
0
Merge: v3.0.0 documentation updates from deepmodeling/develop into abacusmodeling/develop
#201
dyzheng
closed
2 years ago
0
Merge: v3.0.0 documentation updates from deepmodeling/develop into abacusmodeling/develop
#200
dyzheng
closed
2 years ago
0
Different converged PW energe for Se dimer structure by using v2.3.0 and v2.0.0
#199
wszhang
closed
1 year ago
2
To output final structure STRU_ION_D when atoms are fixed and out_stru is set to be 0 in cell-relax calculation
#198
ZhouXY-PKU
closed
2 years ago
1
Merge: deepmodeling/abacus-develop for docs updates
#197
dyzheng
closed
2 years ago
0
Further improvement of ```Fix: no output of STRU_ION file when atoms fixed (#1304)``` in deepmodeling/abacus-develop
#196
ZhouXY-PKU
closed
2 years ago
1
Update the documents for DFT+U module
#195
Qx80610702
closed
2 years ago
0
Modify the help documents of wannier90 and berry phase
#194
jingan-181
closed
2 years ago
0
Update the documents for DFT+U
#193
Qx80610702
closed
2 years ago
1
Fix: generating orbitals outputs with nspin=2
#192
dyzheng
closed
2 years ago
0
Merge branch 'develop' into LibRI
#191
PeizeLin
closed
2 years ago
0
Merge v3.0.0 to abacusmodeling/abacus-develop
#190
dyzheng
closed
2 years ago
0
Fix: minor bug in SCAN0 functional
#189
ouqi0711
closed
2 years ago
0
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