Issues · siesta-project / siesta

New issue

--version command line option

#102 · created Apr 21, 2021 by Peter KOVAL
- 2
- 0
updated Apr 21, 2021
Computing KS orbitals and saving them to a portable format

#101 · created Apr 21, 2021 by Peter KOVAL
- 0
updated Apr 21, 2021
Compilation in a subfolder of Obj folder is failing now.

#100 · created Apr 21, 2021 by Peter KOVAL
- 2
updated Apr 21, 2021
Library discovery with rpath, etc

#99 · created Apr 20, 2021 by Alberto Garcia
- 2
updated Apr 21, 2021
Use of H for bands without executing a scf step

#98 · created Apr 20, 2021 by Alberto Garcia
- 0
updated Apr 20, 2021
Error while compiling SIESTA with elpa and not listed dependencies.

#97 · created Apr 13, 2021 by Carlos Andrés del Valle
- 1
- 7
updated Apr 18, 2021
LDOS in NetCDF

#95 · created Apr 07, 2021 by Peter KOVAL Bug Doing
- 7
updated Apr 09, 2021
pao.energyshift

#94 · created Apr 06, 2021 by Reza Behjatmanesh
- 0
updated Apr 06, 2021
Normalization for wavefunctions with SOC not correct

#93 · created Mar 31, 2021 by Kamalpreet Singh
- 4
updated Mar 31, 2021
Memory leak in ELSI-ELPA solver in MaX release?

#91 · created Mar 31, 2021 by Darnok_PL
- 0
updated Mar 31, 2021
Official Siesta docker container

#88 · created Mar 17, 2021 by marc barbry
- 6
updated Mar 27, 2021
PEXSI DOS energy range error

#87 · created Mar 12, 2021 by jingxuxie
- 4
updated Mar 15, 2021
Policy of updates to reference outputs

#86 · created Mar 10, 2021 by Alberto Garcia
- 0
updated Mar 10, 2021
Small MD.NoseMass seem to crash SIESTA

#85 · created Mar 06, 2021 by iamkaant
- 12
updated Mar 11, 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
SCF do not converge with SCF.RhoG.DIIS.UseSVD==true

#82 · created Feb 24, 2021 by pvst
- 2
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
Streamline utility build flags

#80 · created Feb 17, 2021 by Nick R. Papior
- 1
updated Feb 26, 2021
libfdf parser for ascii and non-ascii files

#79 · created Feb 11, 2021 by neelravi
- 4
updated Mar 02, 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