Issues · siesta-project / siesta

New issue

Add documentation for DM.Init.Bulk

#6 · created Oct 23, 2019 by Nick R. Papior documentation
- 0
updated Oct 23, 2019
Enable TBtrans as a *solver* 0 of 4 tasks completed

#7 · created Oct 23, 2019 by Nick R. Papior tbtrans
- 0
updated Oct 23, 2019
[migration] Import selected bug reports from Launchpad

#2 · created Oct 09, 2019 by Yann Pouillon To Do
- 1
updated Oct 31, 2019
ExternalElectricField Dictionary for LUA

#17 · created Oct 30, 2019 by A.Akhtar feature lua
- 8
updated Nov 02, 2019
Handling of version.info

#27 · created Nov 27, 2019 by Alberto Garcia
- 12
updated Mar 29, 2021
Angle Constraints Block

#28 · created Dec 04, 2019 by Peter KOVAL Bug
- 2
updated Dec 09, 2019
Memory leak

#29 · created Dec 30, 2019 by wenlibin02
- 1
updated Mar 13, 2020
Bug on pressure annealing dynamics

#30 · created Jan 20, 2020 by Pablo Lopez Tarifa
- 2
updated Oct 09, 2020
[tbt] Saving Gf and Gf.Gam.Gf^dagger from

#36 · created Mar 05, 2020 by Nick R. Papior tbtrans
- 0
updated Mar 13, 2020
[build] Cannot compile Siesta with LTO

#37 · created Mar 09, 2020 by Nick R. Papior 0
- 3
updated Mar 09, 2020
Revert mixing methods to common Pulay/Broyden

#38 · created Mar 20, 2020 by Nick R. Papior
- 0
updated Mar 20, 2020
[memory] pdos calculations and eigenvalue array

#45 · created May 29, 2020 by Nick R. Papior 0
- 1
updated May 29, 2020
Debug and add test for OpticalCalculation

#46 · created May 31, 2020 by Peter KOVAL
- 5
updated Jun 01, 2020
Constrained density functional theory (CDFT)

#47 · created Jun 08, 2020 by mejdeddine mokhtar
- 1
updated Nov 06, 2020
MPI wrappers

#50 · created Jul 09, 2020 by Nick R. Papior Discussion
- 3
updated Sep 07, 2020
Geometry.Charge|Hartree change to clustered algorithm

#51 · created Aug 07, 2020 by Nick R. Papior
- 0
updated Aug 07, 2020
Vacuum level only printed if VH or VT is written 0 of 4 tasks completed

#52 · created Aug 11, 2020 by Nick R. Papior
- 1
updated Aug 11, 2020
Get rid of MPI directory

#53 · created Aug 11, 2020 by Nick R. Papior
- 1
- 4
updated Nov 25, 2020
Siesta LUA Inter States access

#54 · created Aug 18, 2020 by A.Akhtar
- 1
- 1
updated Aug 18, 2020
The option `TBT.k.File` is undocumented

#55 · created Aug 26, 2020 by Jonas Lundholm Bertelsen documentation tbtrans
- 1
updated Aug 26, 2020
[mpi] Checking parellel IO

#56 · created Sep 07, 2020 by Nick R. Papior
- 0
updated Sep 07, 2020
[output] file name conventions

#57 · created Sep 15, 2020 by Nick R. Papior Discussion suggestion
- 6
updated Nov 17, 2020
[output] 0 of 4 tasks completed

#59 · created Oct 13, 2020 by Nick R. Papior feature
- 0
updated Oct 13, 2020
Dependent libraries as sub-modules/trees

#64 · created Nov 13, 2020 by Nick R. Papior Discussion
- 25
updated Dec 22, 2020
Subprograms not in modules

#66 · created Nov 17, 2020 by José Mª Escartín
- 3
updated Nov 17, 2020
Inclusion of spglib support for symmetrization

#71 · created Jan 08, 2021 by Alberto Garcia feature
- 3
updated Feb 11, 2021
Maintain only 1 PDOS output file format

#76 · created Jan 26, 2021 by Nick R. Papior 5.0-beta
- 3
updated Mar 01, 2021
libfdf parser for ascii and non-ascii files

#79 · created Feb 11, 2021 by neelravi
- 4
updated Mar 02, 2021
Streamline utility build flags

#80 · created Feb 17, 2021 by Nick R. Papior
- 1
updated Feb 26, 2021
Denchar writes cube files with no atoms

#81 · created Feb 17, 2021 by Nick R. Papior Bug
- 2
updated Mar 01, 2021
SCF do not converge with SCF.RhoG.DIIS.UseSVD==true

#82 · created Feb 24, 2021 by pvst
- 2
updated Feb 26, 2021
687 atoms Pd+water calculation fails with "Bad DM normalization", or fails with segfault, or runs w/out errors

#83 · created Mar 01, 2021 by Karen Fidanyan
- 1
updated Mar 10, 2021
Small MD.NoseMass seem to crash SIESTA

#85 · created Mar 06, 2021 by iamkaant
- 12
updated Mar 11, 2021
Policy of updates to reference outputs

#86 · created Mar 10, 2021 by Alberto Garcia
- 0
updated Mar 10, 2021
PEXSI DOS energy range error

#87 · created Mar 12, 2021 by jingxuxie
- 4
updated Mar 15, 2021
Official Siesta docker container

#88 · created Mar 17, 2021 by marc barbry
- 6
updated Mar 27, 2021
Memory leak in ELSI-ELPA solver in MaX release?

#91 · created Mar 31, 2021 by Darnok_PL
- 0
updated Mar 31, 2021
Normalization for wavefunctions with SOC not correct

#93 · created Mar 31, 2021 by Kamalpreet Singh
- 4
updated Mar 31, 2021
pao.energyshift

#94 · created Apr 06, 2021 by Reza Behjatmanesh
- 0
updated Apr 06, 2021
LDOS in NetCDF

#95 · created Apr 07, 2021 by Peter KOVAL Bug Doing
- 7
updated Apr 09, 2021
Error while compiling SIESTA with elpa and not listed dependencies.

#97 · created Apr 13, 2021 by Carlos Andrés del Valle
- 1
- 2
updated Apr 14, 2021