Ecosyste.ms: Issues

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GitHub / TRIQS/dft_tools issues and pull requests

#240 - Feature request: allow comments in wannier90 converter input file

Issue - State: open - Opened by the-hampel over 1 year ago - 3 comments

#239 - [doc] fixes for Vasp interface and general doc fix

Pull Request - State: closed - Opened by the-hampel over 1 year ago

#238 - Updated spectral function routines

Pull Request - State: closed - Opened by AlynJ almost 2 years ago

#237 - [PLOVasp] Fix incorrect equivalence determination of correlated shells

Pull Request - State: closed - Opened by opeil almost 2 years ago - 4 comments
Labels: bug

#236 - Bug report

Issue - State: closed - Opened by pokornyv almost 2 years ago - 6 comments
Labels: bug

#235 - Vasp-PLO converter does not produce correct projectors with two correlated shells

Issue - State: closed - Opened by merkelm almost 2 years ago - 9 comments
Labels: bug

#234 - fix: extract_G_loc missing Sigma_imp issue #233

Pull Request - State: closed - Opened by the-hampel almost 2 years ago

#233 - Bug: extract_G_loc crashes when Sigma_imp is not set even for with_Sigma=False

Issue - State: closed - Opened by merkelm almost 2 years ago - 3 comments
Labels: bug

#232 - advanced chemical potential finder & DC correction schemes

Pull Request - State: closed - Opened by alberto-carta almost 2 years ago - 5 comments

#231 - Vasp charge self-consistent scheme needs to be corrected

Issue - State: closed - Opened by the-hampel almost 2 years ago - 2 comments
Labels: bug, doc

#230 - optics

Pull Request - State: closed - Opened by phibeck about 2 years ago

#229 - Elk Transport code and subsequent updates

Pull Request - State: closed - Opened by AlynJ about 2 years ago - 5 comments

#228 - elk-interface bug fixes

Pull Request - State: closed - Opened by AlynJ over 2 years ago

#227 - Fixed SumkDFT.calc_dc to be consistent with and without SOC

Pull Request - State: closed - Opened by merkelm over 2 years ago

#226 - Fix for wannier converter: reordering of orbital/spin order only necessary for vasp 5

Pull Request - State: closed - Opened by merkelm over 2 years ago - 2 comments

#225 - Fixes issue with projected A(k,w)

Pull Request - State: closed - Opened by harrisonlabollita over 2 years ago

#223 - triqs mpi environment

Issue - State: closed - Opened by daisychoco over 2 years ago

#222 - transport kmesh check

Pull Request - State: closed - Opened by harrisonlabollita over 2 years ago - 1 comment

#221 - transport k-mesh consistency check

Pull Request - State: closed - Opened by harrisonlabollita over 2 years ago

#219 - Different types for Gf and Gf.mesh

Issue - State: closed - Opened by LeoGaspard over 2 years ago - 4 comments
Labels: bug

#218 - Non-collinear projectors VASP.6.

Pull Request - State: closed - Opened by dariofiosca over 2 years ago

#217 - Non-collinear projectors VASP.6.

Pull Request - State: closed - Opened by dariofiosca over 2 years ago

#216 - when using sumk with MeshReFreq calc_mu does not Fermi function for density calculation

Issue - State: closed - Opened by the-hampel over 2 years ago - 1 comment
Labels: bug

#215 - Incorrect reordering of orbital and spin for SOC in Wannier90Converter

Issue - State: closed - Opened by phibeck over 2 years ago - 4 comments
Labels: bug

#208 - Modify gf_struct to be in line with triqs/3.1.x

Pull Request - State: closed - Opened by hschnait almost 3 years ago - 1 comment

#207 - Use rotloc matrix in add_dc only when use_rotations is True (Issue #190)

Pull Request - State: closed - Opened by hschnait almost 3 years ago - 1 comment

#206 - BUGFIX: negative k vectors in QE nscf.out

Pull Request - State: closed - Opened by alberto-carta almost 3 years ago - 1 comment

#205 - Bugfix for analyse_block_structure in sumk_dft

Pull Request - State: closed - Opened by phibeck almost 3 years ago - 5 comments

#203 - Updated W90 converter: bug fixes for SOC, code restructured, more tests

Pull Request - State: closed - Opened by merkelm almost 3 years ago

#202 - Updated W90 converter: bug fixes for SOC, code restructured, more tests

Pull Request - State: closed - Opened by merkelm about 3 years ago

#201 - Previous commit still not correct for multiple impurities. For now re…

Pull Request - State: closed - Opened by phibeck about 3 years ago

#200 - Bugfix in Wannier90Converter

Pull Request - State: closed - Opened by phibeck about 3 years ago

#198 - elk interface bug fixes

Pull Request - State: closed - Opened by AlynJ about 3 years ago - 1 comment

#193 - Small bug in `SumkDFTTools.spaghettis(mesh=mesh)`

Issue - State: closed - Opened by jrhui about 3 years ago - 2 comments
Labels: bug

#192 - Small bug in `SumkDFTTools.spaghettis(mesh=mesh)`

Issue - State: closed - Opened by jrhui about 3 years ago
Labels: bug

#191 - Wannier90Converter abort in case of incorrectly mapped shells

Pull Request - State: closed - Opened by phibeck about 3 years ago

#190 - add_dc always uses rotloc rotations

Issue - State: closed - Opened by hschnait over 3 years ago - 1 comment
Labels: bug

#189 - Calc_density_correction with Quantum Espresso

Pull Request - State: closed - Opened by phibeck over 3 years ago

#186 - indmftpr helper script

Pull Request - State: closed - Opened by harrisonlabollita over 3 years ago - 10 comments

#185 - Vectorize omega when calculating spectral function

Pull Request - State: closed - Opened by jkarp314 over 3 years ago

#183 - combine case.almblm_*

Issue - State: closed - Opened by jrhui over 3 years ago - 1 comment

#180 - W90

Pull Request - State: closed - Opened by phibeck over 3 years ago

#177 - have user specify frequency mesh when initializing SumKDFT object

Pull Request - State: closed - Opened by jkarp314 over 3 years ago

#175 - UserWarning: Block up maximum difference

Issue - State: closed - Opened by ZhijieFan over 3 years ago - 2 comments

#174 - ISMEAR=0 work?

Issue - State: closed - Opened by quantumable over 3 years ago - 17 comments

#173 - Normalization of kwghts in plovasp

Pull Request - State: closed - Opened by thenoursehorse over 3 years ago - 3 comments

#172 - VASP 6 and ISYM > 0

Issue - State: closed - Opened by thenoursehorse over 3 years ago - 8 comments

#171 - Bugfix in block_structure.py for multi-shell-systems

Pull Request - State: closed - Opened by hschnait over 3 years ago - 1 comment

#170 - Added parameter kpts_to_write to SumkDFT.calc_density_correction

Pull Request - State: closed - Opened by merkelm almost 4 years ago

#169 - Updates to Wannier90Converter:

Pull Request - State: closed - Opened by phibeck almost 4 years ago

#168 - Trace of the density matrix is 1.00018 instead of 1

Issue - State: closed - Opened by karlabaumann almost 4 years ago - 3 comments

#167 - a

Issue - State: closed - Opened by ghost almost 4 years ago - 2 comments
Labels: bug

#166 - update SVO tutorial for dft tools 3

Pull Request - State: closed - Opened by jkarp314 almost 4 years ago

#165 - qsub running

Issue - State: closed - Opened by viridibang almost 4 years ago - 4 comments

#164 - locproj.F

Issue - State: closed - Opened by viridibang about 4 years ago - 7 comments

#163 - Converters can be run in non-MPI environment

Pull Request - State: closed - Opened by shinaoka about 4 years ago - 3 comments

#162 - Remove mpi dependence from converters/*.py

Issue - State: closed - Opened by shinaoka about 4 years ago - 18 comments

#161 - Updates in wannier90.py

Pull Request - State: closed - Opened by phibeck about 4 years ago - 2 comments

#160 - [doc] Outdated hubbardI tutorial Ce-gamma.py

Issue - State: open - Opened by Reyhanehe about 4 years ago - 2 comments

#159 - elk_bands_update [Doc]

Pull Request - State: closed - Opened by AlynJ about 4 years ago

#158 - triqs3 bugfix in doc

Pull Request - State: closed - Opened by hschnait about 4 years ago - 1 comment

#157 - SumK assumes beta=40 and n_iw=1025

Issue - State: closed - Opened by the-hampel about 4 years ago - 2 comments
Labels: bug

#156 - problem with triqs version

Issue - State: closed - Opened by Reyhanehe about 4 years ago - 2 comments
Labels: doc

#155 - SP calculation

Issue - State: closed - Opened by Reyhanehe about 4 years ago - 6 comments

#154 - Fix bugs in website tutorial

Pull Request - State: closed - Opened by 70akaline about 4 years ago - 1 comment

#153 - Bug report: dmftproj cannot start with website example with WIEN2k 19.2

Issue - State: closed - Opened by 70akaline about 4 years ago - 5 comments
Labels: bug

#152 - sum_k.calc_mu exposes dichotomy parameter max_loops

Pull Request - State: closed - Opened by merkelm over 4 years ago - 3 comments

#151 - Elk converter

Pull Request - State: closed - Opened by AlynJ over 4 years ago

#150 - ERROR: eigenvalue mismatch between equivalent shells

Issue - State: closed - Opened by ZhijieFan over 4 years ago - 2 comments

#149 - Wien2k converter crashes

Issue - State: open - Opened by johanjoensson over 4 years ago
Labels: bug

#148 - Error in symetries from dmftproj

Issue - State: open - Opened by johanjoensson over 4 years ago - 3 comments
Labels: bug

#147 - Added new possible bases for rotations to wannier converter

Pull Request - State: closed - Opened by merkelm over 4 years ago - 1 comment

#146 - Adding kpoint basis, and store kpts in cartesian coordinates for Vasp converter

Pull Request - State: closed - Opened by the-hampel over 4 years ago - 1 comment

#145 - Merge branch 'py3' into unstable

Pull Request - State: closed - Opened by the-hampel over 4 years ago

#144 - warning for set_Sigma if ReFreqMesh is too small

Pull Request - State: closed - Opened by jkarp314 over 4 years ago - 1 comment

#143 - optionally give Fermi energy in Wannier90 converter

Pull Request - State: closed - Opened by jkarp314 over 4 years ago - 4 comments

#142 - Feature request

Issue - State: closed - Opened by chuffa over 4 years ago - 2 comments

#141 - dmftproj: add option to specify band indices

Pull Request - State: closed - Opened by mzingl over 4 years ago - 5 comments
Labels: enhancement

#140 - ATTRIBUTE ERROR IN CALULATING DOS AND BAND STRUCTURE

Issue - State: closed - Opened by cmtcl18 over 4 years ago - 8 comments
Labels: question

#139 - DFT tools in ubuntu 20.04 LTS

Issue - State: closed - Opened by fellipebc almost 5 years ago - 3 comments

#138 - BlockStructure and rotations

Pull Request - State: closed - Opened by aichhorn almost 5 years ago - 1 comment

#137 - Postprocessing with wannier90 input

Issue - State: closed - Opened by ZhijieFan almost 5 years ago - 6 comments
Labels: enhancement

#136 - G0_iw is not invertible in first iteration

Issue - State: closed - Opened by cmtcl18 almost 5 years ago - 19 comments
Labels: bug

#135 - Fixing a bug in the vasp converter for multiple sites per unit cell

Pull Request - State: closed - Opened by the-hampel almost 5 years ago

#134 - fixed a slicing bug for the calculation of the target density of the VASP converter

Pull Request - State: closed - Opened by the-hampel almost 5 years ago - 1 comment

#133 - Add License and Authors file

Pull Request - State: closed - Opened by Wentzell almost 5 years ago - 4 comments

#132 - CALCULATION IS NOT RUNNING BEYOND 1ST ITERATION.

Issue - State: closed - Opened by cmtcl18 almost 5 years ago - 33 comments

#131 - SumK set_Sigma raises FutureWarning

Issue - State: closed - Opened by aichhorn almost 5 years ago - 2 comments
Labels: bug

#130 - put_Sigma: give exactly one Sigma for each inequivalent corr. shell

Issue - State: closed - Opened by cmtcl18 about 5 years ago - 9 comments

#129 - Merge vasp2dmft

Pull Request - State: closed - Opened by malte-schueler about 5 years ago - 2 comments

#128 - DMFTproj cannot be used with more than 1 LO orbital

Issue - State: closed - Opened by cmtcl18 about 5 years ago - 5 comments

#127 - issue with the almblm form from Wien2k 19.1

Issue - State: closed - Opened by pokornyv about 5 years ago - 9 comments
Labels: bug

#126 - ERROR IN DFT + DMFT SELF-CONSISTENCY CYCLE FOR SrMnO3

Issue - State: closed - Opened by cmtcl18 about 5 years ago - 16 comments

#125 - dmftproj -band error

Issue - State: closed - Opened by cmtcl18 over 5 years ago - 10 comments