Package evaluation of Wannier on Julia 1.13.0-DEV.853 (3e868b27cf*) started at 2025-07-17T05:12:43.548 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 7.93s ################################################################################ # Installation # Installing Wannier... Resolving package versions... Installed Wannier ─ v0.3.4 Updating `~/.julia/environments/v1.13/Project.toml` [2b19380a] + Wannier v0.3.4 Updating `~/.julia/environments/v1.13/Manifest.toml` [47edcb42] + ADTypes v1.15.0 [79e6a3ab] + Adapt v4.3.0 [66dad0bd] + AliasTables v1.1.3 [4fba245c] + ArrayInterface v7.19.0 ⌅ [ada6cbde] + Bravais v0.1.9 ⌃ [23470ee3] + Brillouin v0.5.20 [bbf7d656] + CommonSubexpressions v0.3.1 [863f3e99] + Comonicon v1.0.8 [34da2185] + Compat v4.17.0 [5218b696] + Configurations v0.17.6 [187b0558] + ConstructionBase v1.6.0 ⌅ [80545937] + CrystallographyCore v0.3.3 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + DataStructures v0.18.22 [8bb1440f] + DelimitedFiles v1.9.1 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [a0c0ee7d] + DifferentiationInterface v0.7.3 [c3f9d41a] + DirectQhull v0.2.1 [b4f34e82] + Distances v0.10.12 [ffbed154] + DocStringExtensions v0.9.5 [4e289a0a] + EnumX v1.0.5 [55351af7] + ExproniconLite v0.10.14 [8f5d6c58] + EzXML v1.2.1 [1a297f60] + FillArrays v1.13.0 [6a86dc24] + FiniteDiff v2.27.0 [c58ffaec] + FortranFiles v0.6.2 [f6369f11] + ForwardDiff v1.0.1 [c27321d9] + Glob v1.3.1 [92d709cd] + IrrationalConstants v0.2.4 [692b3bcd] + JLLWrappers v1.7.0 ⌅ [7031d0ef] + LazyGrids v0.4.0 [d3d80556] + LineSearches v7.4.0 [2ab3a3ac] + LogExpFunctions v0.3.29 [1914dd2f] + MacroTools v0.5.16 [e1d29d7a] + Missings v1.2.0 [d41bc354] + NLSolversBase v7.10.0 [77ba4419] + NaNMath v1.1.3 [b8a86587] + NearestNeighbors v0.4.22 [429524aa] + Optim v1.13.2 [bac558e1] + OrderedCollections v1.8.1 [9b87118b] + PackageCompiler v2.2.1 [d96e819e] + Parameters v0.12.3 [7b2266bf] + PeriodicTable v1.2.1 [85a6dd25] + PositiveFactorizations v0.2.4 [aea7be01] + PrecompileTools v1.3.2 [21216c6a] + Preferences v1.4.3 [49802e3a] + ProgressBars v1.5.1 [43287f4e] + PtrArrays v1.3.0 [189a3867] + Reexport v1.2.2 [05181044] + RelocatableFolders v1.0.1 [ae029012] + Requires v1.3.1 [6c6a2e73] + Scratch v1.3.0 [efcf1570] + Setfield v1.1.2 [a2af1166] + SortingAlgorithms v1.2.1 [276daf66] + SpecialFunctions v2.5.1 ⌃ [f761d5c5] + Spglib v0.9.3 [90137ffa] + StaticArrays v1.9.14 [1e83bf80] + StaticArraysCore v1.4.3 [10745b16] + Statistics v1.11.1 [82ae8749] + StatsAPI v1.7.1 [2913bbd2] + StatsBase v0.34.5 [6ec83bb0] + StructEquality v2.1.0 [8e1ec7a9] + SumTypes v0.5.8 [3a884ed6] + UnPack v1.0.2 [1986cc42] + Unitful v1.23.1 [2b19380a] + Wannier v0.3.4 ⌅ [cb1bc77f] + WannierIO v0.1.0 [94ce4f54] + Libiconv_jll v1.18.0+0 [efe28fd5] + OpenSpecFun_jll v0.5.6+0 ⌅ [784f63db] + Qhull_jll v8.0.1004+0 ⌅ [02c8fc9c] + XML2_jll v2.13.6+1 [ac4a9f1e] + spglib_jll v2.4.0+0 [0dad84c5] + ArgTools v1.1.2 [56f22d72] + Artifacts v1.11.0 [2a0f44e3] + Base64 v1.11.0 [ade2ca70] + Dates v1.11.0 [8ba89e20] + Distributed v1.11.0 [f43a241f] + Downloads v1.7.0 [7b1f6079] + FileWatching v1.11.0 [9fa8497b] + Future v1.11.0 [b77e0a4c] + InteractiveUtils v1.11.0 [ac6e5ff7] + JuliaSyntaxHighlighting v1.12.0 [4af54fe1] + LazyArtifacts v1.11.0 [b27032c2] + LibCURL v0.6.4 [76f85450] + LibGit2 v1.11.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.12.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.3.0 [44cfe95a] + Pkg v1.13.0 [de0858da] + Printf v1.11.0 [3fa0cd96] + REPL v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v0.7.0 [9e88b42a] + Serialization v1.11.0 [6462fe0b] + Sockets v1.11.0 [2f01184e] + SparseArrays v1.12.0 [f489334b] + StyledStrings v1.11.0 [fa267f1f] + TOML v1.0.3 [a4e569a6] + Tar v1.10.0 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.3.0+1 [deac9b47] + LibCURL_jll v8.14.1+1 [e37daf67] + LibGit2_jll v1.9.1+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.5.20 [4536629a] + OpenBLAS_jll v0.3.29+0 [05823500] + OpenLibm_jll v0.8.5+0 [458c3c95] + OpenSSL_jll v3.5.1+0 [efcefdf7] + PCRE2_jll v10.45.0+0 [bea87d4a] + SuiteSparse_jll v7.10.1+0 [83775a58] + Zlib_jll v1.3.1+2 [8e850b90] + libblastrampoline_jll v5.13.1+0 [8e850ede] + nghttp2_jll v1.65.0+0 [3f19e933] + p7zip_jll v17.5.0+2 Info Packages marked with ⌃ and ⌅ have new versions available. Those with ⌃ may be upgradable, but those with ⌅ are restricted by compatibility constraints from upgrading. To see why use `status --outdated -m` Building Wannier → `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/6a50edd17f3ebdcbf59e411403f54b79ff6a1958/build.log` Installation completed after 380.2s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 96.77s ################################################################################ # Testing # Testing Wannier Status `/tmp/jl_OcAst4/Project.toml` ⌅ [4c88cf16] Aqua v0.5.6 ⌃ [23470ee3] Brillouin v0.5.20 ⌅ [98e50ef6] JuliaFormatter v1.0.62 [d41bc354] NLSolversBase v7.10.0 [2b19380a] Wannier v0.3.4 [ddb6d928] YAML v0.4.14 [37e2e46d] LinearAlgebra v1.12.0 [de0858da] Printf v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_OcAst4/Manifest.toml` [47edcb42] ADTypes v1.15.0 [79e6a3ab] Adapt v4.3.0 [66dad0bd] AliasTables v1.1.3 ⌅ [4c88cf16] Aqua v0.5.6 [4fba245c] ArrayInterface v7.19.0 ⌅ [ada6cbde] Bravais v0.1.9 ⌃ [23470ee3] Brillouin v0.5.20 [00ebfdb7] CSTParser v3.4.3 ⌅ [a80b9123] CommonMark v0.8.16 [bbf7d656] CommonSubexpressions v0.3.1 [863f3e99] Comonicon v1.0.8 [34da2185] Compat v4.17.0 [5218b696] Configurations v0.17.6 [187b0558] ConstructionBase v1.6.0 [a8cc5b0e] Crayons v4.1.1 ⌅ [80545937] CrystallographyCore v0.3.3 [9a962f9c] DataAPI v1.16.0 [864edb3b] DataStructures v0.18.22 [8bb1440f] DelimitedFiles v1.9.1 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.15.1 [a0c0ee7d] DifferentiationInterface v0.7.3 [c3f9d41a] DirectQhull v0.2.1 [b4f34e82] Distances v0.10.12 [ffbed154] DocStringExtensions v0.9.5 [4e289a0a] EnumX v1.0.5 [55351af7] ExproniconLite v0.10.14 [8f5d6c58] EzXML v1.2.1 [1a297f60] FillArrays v1.13.0 [6a86dc24] FiniteDiff v2.27.0 [c58ffaec] FortranFiles v0.6.2 [f6369f11] ForwardDiff v1.0.1 [c27321d9] Glob v1.3.1 [92d709cd] IrrationalConstants v0.2.4 [692b3bcd] JLLWrappers v1.7.0 ⌅ [98e50ef6] JuliaFormatter v1.0.62 ⌅ [7031d0ef] LazyGrids v0.4.0 [d3d80556] LineSearches v7.4.0 [2ab3a3ac] LogExpFunctions v0.3.29 [1914dd2f] MacroTools v0.5.16 [e1d29d7a] Missings v1.2.0 [d41bc354] NLSolversBase v7.10.0 [77ba4419] NaNMath v1.1.3 [b8a86587] NearestNeighbors v0.4.22 [429524aa] Optim v1.13.2 [bac558e1] OrderedCollections v1.8.1 [9b87118b] PackageCompiler v2.2.1 [d96e819e] Parameters v0.12.3 [7b2266bf] PeriodicTable v1.2.1 [85a6dd25] PositiveFactorizations v0.2.4 [aea7be01] PrecompileTools v1.3.2 [21216c6a] Preferences v1.4.3 [49802e3a] ProgressBars v1.5.1 [43287f4e] PtrArrays v1.3.0 [189a3867] Reexport v1.2.2 [05181044] RelocatableFolders v1.0.1 [ae029012] Requires v1.3.1 [6c6a2e73] Scratch v1.3.0 [efcf1570] Setfield v1.1.2 [a2af1166] SortingAlgorithms v1.2.1 [276daf66] SpecialFunctions v2.5.1 ⌃ [f761d5c5] Spglib v0.9.3 [90137ffa] StaticArrays v1.9.14 [1e83bf80] StaticArraysCore v1.4.3 [10745b16] Statistics v1.11.1 [82ae8749] StatsAPI v1.7.1 [2913bbd2] StatsBase v0.34.5 [69024149] StringEncodings v0.3.7 [6ec83bb0] StructEquality v2.1.0 [8e1ec7a9] SumTypes v0.5.8 [0796e94c] Tokenize v0.5.29 [3a884ed6] UnPack v1.0.2 [1986cc42] Unitful v1.23.1 [2b19380a] Wannier v0.3.4 ⌅ [cb1bc77f] WannierIO v0.1.0 [ddb6d928] YAML v0.4.14 [94ce4f54] Libiconv_jll v1.18.0+0 [efe28fd5] OpenSpecFun_jll v0.5.6+0 ⌅ [784f63db] Qhull_jll v8.0.1004+0 ⌅ [02c8fc9c] XML2_jll v2.13.6+1 [ac4a9f1e] spglib_jll v2.4.0+0 [0dad84c5] ArgTools v1.1.2 [56f22d72] Artifacts v1.11.0 [2a0f44e3] Base64 v1.11.0 [ade2ca70] Dates v1.11.0 [8ba89e20] Distributed v1.11.0 [f43a241f] Downloads v1.7.0 [7b1f6079] FileWatching v1.11.0 [9fa8497b] Future v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [ac6e5ff7] JuliaSyntaxHighlighting v1.12.0 [4af54fe1] LazyArtifacts v1.11.0 [b27032c2] LibCURL v0.6.4 [76f85450] LibGit2 v1.11.0 [8f399da3] Libdl v1.11.0 [37e2e46d] LinearAlgebra v1.12.0 [56ddb016] Logging v1.11.0 [d6f4376e] Markdown v1.11.0 [a63ad114] Mmap v1.11.0 [ca575930] NetworkOptions v1.3.0 [44cfe95a] Pkg v1.13.0 [de0858da] Printf v1.11.0 [3fa0cd96] REPL v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v0.7.0 [9e88b42a] Serialization v1.11.0 [6462fe0b] Sockets v1.11.0 [2f01184e] SparseArrays v1.12.0 [f489334b] StyledStrings v1.11.0 [fa267f1f] TOML v1.0.3 [a4e569a6] Tar v1.10.0 [8dfed614] Test v1.11.0 [cf7118a7] UUIDs v1.11.0 [4ec0a83e] Unicode v1.11.0 [e66e0078] CompilerSupportLibraries_jll v1.3.0+1 [deac9b47] LibCURL_jll v8.14.1+1 [e37daf67] LibGit2_jll v1.9.1+0 [29816b5a] LibSSH2_jll v1.11.3+1 [14a3606d] MozillaCACerts_jll v2025.5.20 [4536629a] OpenBLAS_jll v0.3.29+0 [05823500] OpenLibm_jll v0.8.5+0 [458c3c95] OpenSSL_jll v3.5.1+0 [efcefdf7] PCRE2_jll v10.45.0+0 [bea87d4a] SuiteSparse_jll v7.10.1+0 [83775a58] Zlib_jll v1.3.1+2 [8e850b90] libblastrampoline_jll v5.13.1+0 [8e850ede] nghttp2_jll v1.65.0+0 [3f19e933] p7zip_jll v17.5.0+2 Info Packages marked with ⌃ and ⌅ have new versions available. Those with ⌃ may be upgradable, but those with ⌅ are restricted by compatibility constraints from upgrading. Testing Running tests... Precompiling packages... Info Given Wannier was explicitly requested, output will be shown live  WARNING: Constructor for type "KPathInterpolant" was extended in `Wannier` without explicit qualification or import.  NOTE: Assumed "KPathInterpolant" refers to `Brillouin.KPathInterpolant`. This behavior is deprecated and may differ in future versions.  NOTE: This behavior may have differed in Julia versions prior to 1.12.  Hint: If you intended to create a new generic function of the same name, use `function KPathInterpolant end`.  Hint: To silence the warning, qualify `KPathInterpolant` as `Brillouin.KPathInterpolant` in the method signature or explicitly `import Brillouin: KPathInterpolant`. 82654.9 ms ✓ Wannier 1 dependency successfully precompiled in 84 seconds. 133 already precompiled. 1 dependency had output during precompilation: ┌ Wannier │ [Output was shown above] └ Test Summary: | Total Time Method ambiguity | 0 0.0s ┌ Warning: `isbindingresolved(m::Module, var::Symbol)` is deprecated, use `true` instead. │ caller = walkmodules(f::Aqua.var"#detect_unbound_args_recursively##0#detect_unbound_args_recursively##1"{Vector{Any}}, x::Module) at exports.jl:5 └ @ Core ~/.julia/packages/Aqua/bqhPD/src/exports.jl:5 Test Summary: | Pass Total Time Unbound type parameters | 1 1 3.6s ┌ Warning: `isbindingresolved(m::Module, var::Symbol)` is deprecated, use `true` instead. │ caller = walkmodules(f::Aqua.var"#undefined_exports##0#undefined_exports##1"{Vector{Symbol}}, x::Module) at exports.jl:5 └ @ Core ~/.julia/packages/Aqua/bqhPD/src/exports.jl:5 Test Summary: | Pass Total Time Undefined exports | 1 1 0.2s Test Summary: | Total Time Compare Project.toml and test/Project.toml | 0 0.0s Test Summary: | Pass Total Time Stale dependencies | 1 1 24.9s Test Summary: | Pass Total Time Compat bounds | 1 1 2.9s Test Summary: | Pass Total Time Project.toml formatting | 2 2 0.8s [ Info: Reading nnkp file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.nnkp n_kpts = 64 n_bvecs = 8 [ Info: Reading nnkp file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.nnkp n_kpts = 64 n_bvecs = 8 [ Info: Writing nnkp file: /tmp/jl_sBW3AbIz0r [ Info: Reading nnkp file: /tmp/jl_sBW3AbIz0r n_kpts = 64 n_bvecs = 8 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.win num_wann = 4 num_bands = 4 mp_grid = 4 4 4 [ Info: Written to /tmp/jl_MPPYhW/silicon_band.kpt [ Info: Written to /tmp/jl_MPPYhW/silicon_band.dat [ Info: Written to /tmp/jl_MPPYhW/silicon_band.labelinfo.dat [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/ws/silicon_wsvec.dat ## written on 3Aug2022 at 20:35:31 with use_ws_distance=.false. [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/ws/silicon_tb.dat written on 3Aug2022 at 20:35:31 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/mdrs/silicon_wsvec.dat ## written on 3Aug2022 at 20:34:14 with use_ws_distance=.true. [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/mdrs/silicon_tb.dat written on 3Aug2022 at 20:34:14 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.win num_wann = 4 num_bands = 4 mp_grid = 4 4 4 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/mdrs/silicon_wsvec.dat ## written on 3Aug2022 at 20:34:14 with use_ws_distance=.true. [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/mdrs/silicon_tb.dat written on 3Aug2022 at 20:34:14 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.win num_wann = 8 num_bands = 12 mp_grid = 4 4 4 b-vector shell 1 weight = 1.47595 1 0.29102 -0.29102 0.29102 2 0.29102 0.29102 0.29102 3 -0.29102 -0.29102 -0.29102 4 0.29102 -0.29102 -0.29102 5 -0.29102 0.29102 0.29102 6 0.29102 0.29102 -0.29102 7 -0.29102 0.29102 -0.29102 8 -0.29102 -0.29102 0.29102 Finite difference condition satisfied [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.mmn header = Created on 6Jun2022 at 20:30: 3 n_bands = 12 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.amn header = Created on 6Jun2022 at 20:30: 1 n_bands = 12 n_wann = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.eig n_bands = 12 n_kpts = 64 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.win num_wann = 8 num_bands = 12 mp_grid = 4 4 4 b-vector shell 1 weight = 1.47595 1 0.29102 -0.29102 0.29102 2 0.29102 0.29102 0.29102 3 -0.29102 -0.29102 -0.29102 4 0.29102 -0.29102 -0.29102 5 -0.29102 0.29102 0.29102 6 0.29102 0.29102 -0.29102 7 -0.29102 0.29102 -0.29102 8 -0.29102 -0.29102 0.29102 Finite difference condition satisfied [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.mmn header = Created on 6Jun2022 at 20:30: 3 n_bands = 12 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.amn header = Created on 6Jun2022 at 20:30: 1 n_bands = 12 n_wann = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.eig n_bands = 12 n_kpts = 64 [ Info: Written to file: /tmp/jl_poi9ix/silicon.eig [ Info: Written to file: /tmp/jl_poi9ix/silicon.mmn [ Info: Written to file: /tmp/jl_poi9ix/silicon.amn [ Info: Reading /tmp/jl_poi9ix/silicon.amn header = Created by WannierIO.jl 2025-07-17T05:26:06.266 n_bands = 12 n_wann = 8 n_kpts = 64 [ Info: Reading /tmp/jl_poi9ix/silicon.eig n_bands = 12 n_kpts = 64 [ Info: Reading mmn file: /tmp/jl_poi9ix/silicon.mmn header = Created by WannierIO.jl 2025-07-17T05:26:06.142 n_bands = 12 n_bvecs = 8 n_kpts = 64 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.win num_wann = 4 num_bands = 4 mp_grid = 4 4 4 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.win num_wann = 4 num_bands = 4 mp_grid = 4 4 4 b-vector shell 1 weight = 1.47595 1 0.29102 -0.29102 0.29102 2 0.29102 0.29102 0.29102 3 -0.29102 -0.29102 -0.29102 4 0.29102 -0.29102 -0.29102 5 -0.29102 0.29102 0.29102 6 0.29102 0.29102 -0.29102 7 -0.29102 0.29102 -0.29102 8 -0.29102 -0.29102 0.29102 Finite difference condition satisfied [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.mmn header = Created by Wannier.jl 2022-06-29T20:01:36.334 n_bands = 4 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.eig n_bands = 4 n_kpts = 64 ┌ Info: Reading chk file: └ filename = "/home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.chk.fmt" ┌ Warning: Two kpoints in kpoint_path have same label but different coordinates, I will append a number to the label │ label = :X │ k1 = │ 1×3 adjoint(::StaticArraysCore.SVector{3, Float64}) with eltype Float64 with indices SOneTo(1)×SOneTo(3): │ 0.5 0.0 0.5 │ k2 = │ 1×3 adjoint(::StaticArraysCore.SVector{3, Float64}) with eltype Float64 with indices SOneTo(1)×SOneTo(3): │ 0.5 -0.5 0.0 └ @ Wannier ~/.julia/packages/Wannier/BPN1x/src/util/kpath.jl:52 ┌ Info: Reading chk file: └ filename = "/home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.chk.fmt" [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.win num_wann = 8 num_bands = 12 mp_grid = 4 4 4 b-vector shell 1 weight = 1.47595 1 0.29102 -0.29102 0.29102 2 0.29102 0.29102 0.29102 3 -0.29102 -0.29102 -0.29102 4 0.29102 -0.29102 -0.29102 5 -0.29102 0.29102 0.29102 6 0.29102 0.29102 -0.29102 7 -0.29102 0.29102 -0.29102 8 -0.29102 -0.29102 0.29102 Finite difference condition satisfied [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.mmn header = Created on 6Jun2022 at 20:30: 3 n_bands = 12 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.amn header = Created on 6Jun2022 at 20:30: 1 n_bands = 12 n_wann = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.eig n_bands = 12 n_kpts = 64 [ Info: Written to file: /tmp/jl_mlCBsH2nyf ┌ Info: Reading chk file: └ filename = "/tmp/jl_mlCBsH2nyf" ┌ Info: Reading chk file: └ filename = "/home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.chk.fmt" b-vector shell 1 weight = 1.47595 1 -0.29102 -0.29102 -0.29102 2 0.29102 0.29102 -0.29102 3 -0.29102 -0.29102 0.29102 4 0.29102 -0.29102 -0.29102 5 -0.29102 0.29102 0.29102 6 0.29102 -0.29102 0.29102 7 0.29102 0.29102 0.29102 8 -0.29102 0.29102 -0.29102 Finite difference condition satisfied [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.win num_wann = 8 num_bands = 12 mp_grid = 4 4 4 [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.mmn header = Created on 6Jun2022 at 20:30: 3 n_bands = 12 n_bvecs = 8 n_kpts = 64 b-vector shell 1 weight = 1.47595 1 0.29102 -0.29102 0.29102 2 0.29102 0.29102 0.29102 3 -0.29102 -0.29102 -0.29102 4 0.29102 -0.29102 -0.29102 5 -0.29102 0.29102 0.29102 6 0.29102 0.29102 -0.29102 7 -0.29102 0.29102 -0.29102 8 -0.29102 -0.29102 0.29102 Finite difference condition satisfied [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/graphene/graphene.win num_wann = 12 num_bands = 60 mp_grid = 24 24 1 [ Info: Reading nnkp file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/graphene/graphene.nnkp n_kpts = 576 n_bvecs = 8 b-vector shell 1 weight = 66.22076 1 0.06144 0.03547 0.00000 2 -0.06144 -0.03547 0.00000 3 0.00000 0.07095 0.00000 4 0.00000 -0.07095 0.00000 5 -0.06144 0.03547 0.00000 6 0.06144 -0.03547 0.00000 b-vector shell 2 weight = 11.39863 1 0.00000 0.00000 -0.20944 2 0.00000 0.00000 0.20944 Finite difference condition satisfied [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/kmesh_tol/Se2Sn.win num_wann = 12 num_bands = 29 mp_grid = 10 10 5 [ Info: Reading nnkp file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/kmesh_tol/Se2Sn.nnkp n_kpts = 500 n_bvecs = 10 b-vector shell 1 weight = 15.33016 1 0.00000 0.00000 -0.18060 2 0.00000 0.00000 0.18060 b-vector shell 2 weight = 9.41375 1 0.18818 0.00000 0.00000 2 -0.18818 -0.00000 -0.00000 b-vector shell 3 weight = 9.41285 1 0.09409 -0.16297 0.00000 2 -0.09409 0.16297 -0.00000 3 -0.09409 -0.16297 -0.00000 4 0.09409 0.16297 0.00000 b-vector shell 4 weight = 0.00005 1 0.18818 0.00000 -0.18060 2 -0.18818 -0.00000 0.18060 Finite difference condition satisfied [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.win num_wann = 8 num_bands = 12 mp_grid = 4 4 4 b-vector shell 1 weight = 1.47595 1 0.29102 -0.29102 0.29102 2 0.29102 0.29102 0.29102 3 -0.29102 -0.29102 -0.29102 4 0.29102 -0.29102 -0.29102 5 -0.29102 0.29102 0.29102 6 0.29102 0.29102 -0.29102 7 -0.29102 0.29102 -0.29102 8 -0.29102 -0.29102 0.29102 Finite difference condition satisfied [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.mmn header = Created on 6Jun2022 at 20:30: 3 n_bands = 12 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.amn header = Created on 6Jun2022 at 20:30: 1 n_bands = 12 n_wann = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.eig n_bands = 12 n_kpts = 64 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.win num_wann = 8 num_bands = 12 mp_grid = 4 4 4 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.win num_wann = 8 num_bands = 12 mp_grid = 4 4 4 ┌ Warning: Two kpoints in kpoint_path have same label but different coordinates, I will append a number to the label │ label = :X │ k1 = │ 1×3 adjoint(::StaticArraysCore.SVector{3, Float64}) with eltype Float64 with indices SOneTo(1)×SOneTo(3): │ 0.5 0.0 0.5 │ k2 = │ 1×3 adjoint(::StaticArraysCore.SVector{3, Float64}) with eltype Float64 with indices SOneTo(1)×SOneTo(3): │ 0.5 -0.5 0.0 └ @ Wannier ~/.julia/packages/Wannier/BPN1x/src/util/kpath.jl:52 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.win num_wann = 4 num_bands = 4 mp_grid = 4 4 4 ┌ Warning: Two kpoints in kpoint_path have same label but different coordinates, I will append a number to the label │ label = :X │ k1 = │ 1×3 adjoint(::StaticArraysCore.SVector{3, Float64}) with eltype Float64 with indices SOneTo(1)×SOneTo(3): │ 0.5 0.0 0.5 │ k2 = │ 1×3 adjoint(::StaticArraysCore.SVector{3, Float64}) with eltype Float64 with indices SOneTo(1)×SOneTo(3): │ 0.5 -0.5 0.0 └ @ Wannier ~/.julia/packages/Wannier/BPN1x/src/util/kpath.jl:52 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.win num_wann = 4 num_bands = 4 mp_grid = 4 4 4 ┌ Warning: Two kpoints in kpoint_path have same label but different coordinates, I will append a number to the label │ label = :X │ k1 = │ 1×3 adjoint(::StaticArraysCore.SVector{3, Float64}) with eltype Float64 with indices SOneTo(1)×SOneTo(3): │ 0.5 0.0 0.5 │ k2 = │ 1×3 adjoint(::StaticArraysCore.SVector{3, Float64}) with eltype Float64 with indices SOneTo(1)×SOneTo(3): │ 0.5 -0.5 0.0 └ @ Wannier ~/.julia/packages/Wannier/BPN1x/src/util/kpath.jl:52 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.win num_wann = 4 num_bands = 4 mp_grid = 4 4 4 b-vector shell 1 weight = 1.47595 1 0.29102 -0.29102 0.29102 2 0.29102 0.29102 0.29102 3 -0.29102 -0.29102 -0.29102 4 0.29102 -0.29102 -0.29102 5 -0.29102 0.29102 0.29102 6 0.29102 0.29102 -0.29102 7 -0.29102 0.29102 -0.29102 8 -0.29102 -0.29102 0.29102 Finite difference condition satisfied [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.mmn header = Created by Wannier.jl 2022-06-29T20:01:36.334 n_bands = 4 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.amn header = Created by Wannier.jl 2022-06-29T20:16:32.475 n_bands = 4 n_wann = 4 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.eig n_bands = 4 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.ptg.amn header = Created by Wannier.jl 2022-06-30T11:22:10.769 n_bands = 4 n_wann = 4 n_kpts = 64 [ Info: Initial spread WF center [rx, ry, rz]/Å spread/Ų 1 -0.08050 0.02124 0.12388 2.38917 2 0.33467 0.20793 0.09781 3.24078 3 -0.00209 0.04538 -0.39906 3.23568 4 -0.26775 -0.28754 0.20909 3.12790 Sum spread: Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD ΩI = 5.81271 Ω̃ = 6.18083 ΩOD = 5.85009 ΩD = 0.33075 Ω = 11.99354 ┌ Warning: f_tol is deprecated. Use f_abstol or f_reltol instead. The provided value (1.0e-7) will be used as f_reltol. └ @ Optim ~/.julia/packages/Optim/7krni/src/types.jl:120 Iter Function value Gradient norm 0 1.199354e+01 6.400928e-01 * time: 0.002476930618286133 1 1.056731e+01 5.286616e-02 * time: 2.8551290035247803 2 1.024433e+01 3.108356e-02 * time: 2.879333019256592 3 1.012460e+01 2.569044e-02 * time: 2.9041268825531006 4 9.794093e+00 1.293578e-01 * time: 2.9283740520477295 5 9.191410e+00 1.265237e-01 * time: 3.0302910804748535 6 8.732243e+00 9.617394e-02 * time: 3.042923927307129 7 8.183125e+00 3.026480e-02 * time: 3.059551954269409 8 8.011459e+00 2.924834e-02 * time: 3.0760369300842285 9 7.898667e+00 2.194181e-02 * time: 3.0934159755706787 10 7.846149e+00 1.849290e-02 * time: 3.1112120151519775 11 7.807167e+00 1.908574e-02 * time: 3.128005027770996 12 7.761435e+00 1.670547e-02 * time: 3.1755030155181885 13 7.622398e+00 4.338917e-02 * time: 3.1975979804992676 14 7.418721e+00 6.491480e-02 * time: 3.214488983154297 15 7.004706e+00 7.191764e-02 * time: 3.2324469089508057 16 6.619114e+00 5.295562e-02 * time: 3.2449638843536377 17 6.482265e+00 1.794311e-02 * time: 3.2571680545806885 18 6.422082e+00 1.612176e-02 * time: 3.2746710777282715 19 6.394932e+00 9.697488e-03 * time: 3.2922439575195312 20 6.385748e+00 1.184396e-02 * time: 3.309774875640869 21 6.378937e+00 4.173263e-03 * time: 3.337172031402588 22 6.376439e+00 2.767012e-03 * time: 3.35451602935791 23 6.375365e+00 2.375932e-03 * time: 3.3728160858154297 24 6.375057e+00 1.075015e-03 * time: 3.39023494720459 25 6.374941e+00 6.167922e-04 * time: 3.4075310230255127 26 6.374883e+00 6.297111e-04 * time: 3.424896001815796 27 6.374845e+00 4.120670e-04 * time: 3.4424328804016113 28 6.374829e+00 2.080230e-04 * time: 3.468018054962158 29 6.374826e+00 1.175401e-04 * time: 3.4857089519500732 30 6.374825e+00 7.634328e-05 * time: 3.509442090988159 31 6.374824e+00 6.739957e-05 * time: 3.5287160873413086 32 6.374824e+00 3.080298e-05 * time: 3.5458950996398926 33 6.374824e+00 2.051090e-05 * time: 3.5719730854034424 * Status: success * Candidate solution Final objective value: 6.374824e+00 * Found with Algorithm: L-BFGS * Convergence measures |x - x'| = 7.55e-05 ≰ 0.0e+00 |x - x'|/|x'| = 7.55e-05 ≰ 0.0e+00 |f(x) - f(x')| = 1.16e-07 ≰ 0.0e+00 |f(x) - f(x')|/|f(x')| = 1.81e-08 ≤ 1.0e-07 |g(x)| = 2.05e-05 ≰ 1.0e-05 * Work counters Seconds run: 4 (vs limit Inf) Iterations: 33 f(x) calls: 98 ∇f(x) calls: 99 [ Info: Final spread WF center [rx, ry, rz]/Å spread/Ų 1 0.67471 -0.67471 -0.67470 1.59368 2 0.67469 0.67471 0.67470 1.59371 3 -0.67469 0.67470 -0.67470 1.59373 4 -0.67471 -0.67469 0.67470 1.59371 Sum spread: Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD ΩI = 5.81271 Ω̃ = 0.56211 ΩOD = 0.56211 ΩD = 0.00000 Ω = 6.37482 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.win num_wann = 8 num_bands = 12 mp_grid = 4 4 4 b-vector shell 1 weight = 1.47595 1 0.29102 -0.29102 0.29102 2 0.29102 0.29102 0.29102 3 -0.29102 -0.29102 -0.29102 4 0.29102 -0.29102 -0.29102 5 -0.29102 0.29102 0.29102 6 0.29102 0.29102 -0.29102 7 -0.29102 0.29102 -0.29102 8 -0.29102 -0.29102 0.29102 Finite difference condition satisfied [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.mmn header = Created on 6Jun2022 at 20:30: 3 n_bands = 12 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.amn header = Created on 6Jun2022 at 20:30: 1 n_bands = 12 n_wann = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.eig n_bands = 12 n_kpts = 64 [ Info: Initial spread WF center [rx, ry, rz]/Å spread/Ų 1 1.34940 1.34940 1.34940 1.76384 2 1.34840 1.34882 1.34940 2.44309 3 1.34940 1.34882 1.34857 2.44730 4 1.34840 1.34940 1.34856 2.44350 5 0.00000 -0.00000 0.00000 1.76384 6 0.00100 0.00059 -0.00000 2.44362 7 -0.00000 0.00058 0.00083 2.44804 8 0.00100 0.00000 0.00084 2.44204 Sum spread: Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD ΩI = 12.27407 Ω̃ = 5.92119 ΩOD = 5.84366 ΩD = 0.07754 Ω = 18.19526 [ Info: Initial spread (with states freezed) WF center [rx, ry, rz]/Å spread/Ų 1 1.34940 1.34940 1.34940 2.15987 2 1.34943 1.34942 1.34940 2.72514 3 1.34940 1.34941 1.34942 2.72842 4 1.34943 1.34940 1.34942 2.72862 5 -0.00000 0.00000 0.00000 2.15987 6 -0.00003 -0.00001 0.00000 2.72731 7 -0.00000 -0.00001 -0.00002 2.73156 8 -0.00003 -0.00000 -0.00002 2.72333 Sum spread: Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD ΩI = 13.76138 Ω̃ = 6.92273 ΩOD = 6.79229 ΩD = 0.13044 Ω = 20.68411 ┌ Warning: f_tol is deprecated. Use f_abstol or f_reltol instead. The provided value (1.0e-7) will be used as f_reltol. └ @ Optim ~/.julia/packages/Optim/7krni/src/types.jl:120 Iter Function value Gradient norm 0 2.068411e+01 5.468859e-01 * time: 0.007157087326049805 1 1.847178e+01 4.395078e-02 * time: 1.638308048248291 * Status: failure (reached maximum number of iterations) * Candidate solution Final objective value: 1.847178e+01 * Found with Algorithm: L-BFGS * Convergence measures |x - x'| = 4.01e-01 ≰ 0.0e+00 |x - x'|/|x'| = 4.01e-01 ≰ 0.0e+00 |f(x) - f(x')| = 2.21e+00 ≰ 0.0e+00 |f(x) - f(x')|/|f(x')| = 1.20e-01 ≰ 1.0e-07 |g(x)| = 4.40e-02 ≰ 1.0e-05 * Work counters Seconds run: 2 (vs limit Inf) Iterations: 1 f(x) calls: 4 ∇f(x) calls: 5 [ Info: Final spread WF center [rx, ry, rz]/Å spread/Ų 1 1.34944 1.34942 1.34943 1.85007 2 1.34906 1.34925 1.34938 2.45940 3 1.34937 1.34928 1.34918 2.46269 4 1.34909 1.34938 1.34917 2.46385 5 -0.00003 -0.00001 -0.00002 1.85007 6 0.00033 0.00012 0.00002 2.46206 7 0.00003 0.00015 0.00022 2.46649 8 0.00033 0.00002 0.00023 2.45716 Sum spread: Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD ΩI = 11.71825 Ω̃ = 6.75353 ΩOD = 6.60587 ΩD = 0.14766 Ω = 18.47178 [ Info: Initial spread WF center [rx, ry, rz]/Å spread/Ų 1 1.34940 1.34940 1.34940 1.76384 2 1.34840 1.34882 1.34940 2.44309 3 1.34940 1.34882 1.34857 2.44730 4 1.34840 1.34940 1.34856 2.44350 5 0.00000 -0.00000 0.00000 1.76384 6 0.00100 0.00059 -0.00000 2.44362 7 -0.00000 0.00058 0.00083 2.44804 8 0.00100 0.00000 0.00084 2.44204 Sum spread: Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD ΩI = 12.27407 Ω̃ = 5.92119 ΩOD = 5.84366 ΩD = 0.07754 Ω = 18.19526 [ Info: Initial spread (with states freezed) WF center [rx, ry, rz]/Å spread/Ų 1 1.34940 1.34940 1.34940 2.15987 2 1.34943 1.34942 1.34940 2.72514 3 1.34940 1.34941 1.34942 2.72842 4 1.34943 1.34940 1.34942 2.72862 5 -0.00000 0.00000 0.00000 2.15987 6 -0.00003 -0.00001 0.00000 2.72731 7 -0.00000 -0.00001 -0.00002 2.73156 8 -0.00003 -0.00000 -0.00002 2.72333 Sum spread: Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD ΩI = 13.76138 Ω̃ = 6.92273 ΩOD = 6.79229 ΩD = 0.13044 Ω = 20.68411 ┌ Warning: f_tol is deprecated. Use f_abstol or f_reltol instead. The provided value (1.0e-7) will be used as f_reltol. └ @ Optim ~/.julia/packages/Optim/7krni/src/types.jl:120 Iter Function value Gradient norm 0 2.068411e+01 5.468859e-01 * time: 0.00814509391784668 1 1.847178e+01 4.395078e-02 * time: 0.06913900375366211 2 1.821797e+01 1.496627e-02 * time: 0.11503195762634277 3 1.815900e+01 1.249052e-02 * time: 0.3475780487060547 4 1.813021e+01 9.009152e-03 * time: 1.0692460536956787 * Status: failure (reached maximum number of iterations) * Candidate solution Final objective value: 1.813021e+01 * Found with Algorithm: L-BFGS * Convergence measures |x - x'| = 2.15e-02 ≰ 0.0e+00 |x - x'|/|x'| = 2.15e-02 ≰ 0.0e+00 |f(x) - f(x')| = 2.88e-02 ≰ 0.0e+00 |f(x) - f(x')|/|f(x')| = 1.59e-03 ≰ 1.0e-07 |g(x)| = 9.01e-03 ≰ 1.0e-05 * Work counters Seconds run: 1 (vs limit Inf) Iterations: 4 f(x) calls: 12 ∇f(x) calls: 13 [ Info: Final spread WF center [rx, ry, rz]/Å spread/Ų 1 1.34954 1.34946 1.34950 1.67204 2 1.34840 1.34897 1.34922 2.46041 3 1.34915 1.34904 1.34875 2.46695 4 1.34849 1.34927 1.34872 2.46573 5 -0.00014 -0.00006 -0.00010 1.67205 6 0.00097 0.00036 0.00019 2.46376 7 0.00027 0.00040 0.00065 2.47182 8 0.00094 0.00011 0.00066 2.45744 Sum spread: Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD ΩI = 11.67269 Ω̃ = 6.45752 ΩOD = 6.34121 ΩD = 0.11631 Ω = 18.13021 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.win num_wann = 4 num_bands = 4 mp_grid = 4 4 4 b-vector shell 1 weight = 1.47595 1 0.29102 -0.29102 0.29102 2 0.29102 0.29102 0.29102 3 -0.29102 -0.29102 -0.29102 4 0.29102 -0.29102 -0.29102 5 -0.29102 0.29102 0.29102 6 0.29102 0.29102 -0.29102 7 -0.29102 0.29102 -0.29102 8 -0.29102 -0.29102 0.29102 Finite difference condition satisfied [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.mmn header = Created by Wannier.jl 2022-06-29T20:01:36.334 n_bands = 4 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.amn header = Created by Wannier.jl 2022-06-29T20:16:32.475 n_bands = 4 n_wann = 4 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.eig n_bands = 4 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.ptg.amn header = Created by Wannier.jl 2022-06-30T11:22:10.769 n_bands = 4 n_wann = 4 n_kpts = 64 [ Info: Initial spread WF center [rx, ry, rz]/Å spread/Ų 1 -0.08050 0.02124 0.12388 2.38917 2 0.33467 0.20793 0.09781 3.24078 3 -0.00209 0.04538 -0.39906 3.23568 4 -0.26775 -0.28754 0.20909 3.12790 Sum spread: Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD ΩI = 5.81271 Ω̃ = 6.18083 ΩOD = 5.85009 ΩD = 0.33075 Ω = 11.99354 ┌ Warning: f_tol is deprecated. Use f_abstol or f_reltol instead. The provided value (1.0e-7) will be used as f_reltol. └ @ Optim ~/.julia/packages/Optim/7krni/src/types.jl:120 Iter Function value Gradient norm 0 1.199354e+01 3.862838e-01 * time: 7.891654968261719e-5 1 1.099050e+01 9.379266e-01 * time: 0.03875994682312012 2 9.574576e+00 7.344031e-01 * time: 0.048958778381347656 3 9.095474e+00 9.231154e-01 * time: 0.058981895446777344 4 8.717606e+00 9.303271e-01 * time: 0.06866598129272461 5 8.371522e+00 3.451400e-01 * time: 0.0827949047088623 6 8.320577e+00 1.606244e-01 * time: 0.09229683876037598 7 8.312495e+00 1.261262e-02 * time: 0.10146498680114746 8 8.312417e+00 1.124924e-03 * time: 0.11460185050964355 9 8.312416e+00 5.503273e-05 * time: 0.12381577491760254 10 8.312416e+00 4.896089e-06 * time: 0.13303589820861816 * Status: success * Candidate solution Final objective value: 8.312416e+00 * Found with Algorithm: L-BFGS * Convergence measures |x - x'| = 9.22e-06 ≰ 0.0e+00 |x - x'|/|x'| = 1.20e-05 ≰ 0.0e+00 |f(x) - f(x')| = 2.06e-09 ≰ 0.0e+00 |f(x) - f(x')|/|f(x')| = 2.48e-10 ≤ 1.0e-07 |g(x)| = 4.90e-06 ≤ 1.0e-05 * Work counters Seconds run: 0 (vs limit Inf) Iterations: 10 f(x) calls: 24 ∇f(x) calls: 24 [ Info: Final spread WF center [rx, ry, rz]/Å spread/Ų 1 -0.65935 0.65824 -0.68097 2.39493 2 0.66928 0.69583 0.66681 2.19373 3 0.68249 -0.68385 -0.68373 1.83864 4 -0.70167 -0.65658 0.70375 1.88512 Sum spread: Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD ΩI = 5.81271 Ω̃ = 2.49971 ΩOD = 1.13573 ΩD = 1.36398 Ω = 8.31242 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.eig n_bands = 12 n_kpts = 64 ┌ Info: Reading chk file: └ filename = "/home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.chk.fmt" [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.eig n_bands = 4 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/conduction/silicon.eig n_bands = 4 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.eig n_bands = 12 n_kpts = 64 ┌ Info: Reading chk file: └ filename = "/home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.chk.fmt" [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.mmn header = Created on 6Jun2022 at 20:30: 3 n_bands = 12 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.vmn header = Created by Wannier.jl 2022-06-29T20:01:36.012 n_bands = 8 n_wann = 4 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/conduction/silicon.vmn header = Created by Wannier.jl 2022-06-29T20:01:36.257 n_bands = 8 n_wann = 4 n_kpts = 64 [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.mmn header = Created by Wannier.jl 2022-06-29T20:01:36.334 n_bands = 4 n_bvecs = 8 n_kpts = 64 [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/conduction/silicon.mmn header = Created by Wannier.jl 2022-06-29T20:01:36.615 n_bands = 4 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.amn header = Created by Wannier.jl 2022-06-29T20:16:32.475 n_bands = 4 n_wann = 4 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/conduction/silicon.amn header = Created by Wannier.jl 2022-06-29T20:16:32.475 n_bands = 4 n_wann = 4 n_kpts = 64 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.win num_wann = 8 num_bands = 12 mp_grid = 4 4 4 b-vector shell 1 weight = 1.47595 1 0.29102 -0.29102 0.29102 2 0.29102 0.29102 0.29102 3 -0.29102 -0.29102 -0.29102 4 0.29102 -0.29102 -0.29102 5 -0.29102 0.29102 0.29102 6 0.29102 0.29102 -0.29102 7 -0.29102 0.29102 -0.29102 8 -0.29102 -0.29102 0.29102 Finite difference condition satisfied [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.mmn header = Created on 6Jun2022 at 20:30: 3 n_bands = 12 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.amn header = Created on 6Jun2022 at 20:30: 1 n_bands = 12 n_wann = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.eig n_bands = 12 n_kpts = 64 ┌ Info: Reading chk file: └ filename = "/home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.chk.fmt" [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.eig n_bands = 4 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/conduction/silicon.eig n_bands = 4 n_kpts = 64 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.win num_wann = 4 num_bands = 4 mp_grid = 4 4 4 b-vector shell 1 weight = 1.47595 1 0.29102 -0.29102 0.29102 2 0.29102 0.29102 0.29102 3 -0.29102 -0.29102 -0.29102 4 0.29102 -0.29102 -0.29102 5 -0.29102 0.29102 0.29102 6 0.29102 0.29102 -0.29102 7 -0.29102 0.29102 -0.29102 8 -0.29102 -0.29102 0.29102 Finite difference condition satisfied [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.mmn header = Created by Wannier.jl 2022-06-29T20:01:36.334 n_bands = 4 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.amn header = Created by Wannier.jl 2022-06-29T20:16:32.475 n_bands = 4 n_wann = 4 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.eig n_bands = 4 n_kpts = 64 parallel transport [ Info: Filling (kx,0,0) [ Info: Filling (kx,ky,0) [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path ┌ Info: Chern number └ m = -0.020585345157907133 [ Info: Filling (k1,k2,k3) [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path ┌ Info: Chern number └ m = -0.04905915386339951 [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path ┌ Info: Chern number └ m = 0.01064466970628859 initial error = 0.6148 final error = 0.1649 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.ptg.amn header = Created by Wannier.jl 2022-06-30T11:22:10.769 n_bands = 4 n_wann = 4 n_kpts = 64 initial error = 0.6148 final error = 0.1649 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/gaas/gaas.win num_wann = 8 num_bands = 16 mp_grid = 4 4 4 b-vector shell 1 weight = 1.67313 1 0.27333 0.27333 0.27333 2 -0.27333 -0.27333 -0.27333 3 -0.27333 0.27333 0.27333 4 0.27333 -0.27333 -0.27333 5 0.27333 -0.27333 0.27333 6 -0.27333 -0.27333 0.27333 7 -0.27333 0.27333 -0.27333 8 0.27333 0.27333 -0.27333 Finite difference condition satisfied [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/gaas/gaas.mmn header = Created on 23Nov2022 at 12:38:57 n_bands = 16 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/gaas/gaas.amn header = Created on 23Nov2022 at 12:38:53 n_bands = 16 n_wann = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/gaas/gaas.eig n_bands = 16 n_kpts = 64 parallel transport [ Info: Filling (kx,0,0) [ Info: Filling (kx,ky,0) [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path ┌ Info: Chern number └ m = -0.030811565659446972 [ Info: Filling (k1,k2,k3) [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path ┌ Info: Chern number └ m = -0.062065638859667545 [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path [ Info: Pole chosen by Barycenter of path ┌ Info: Chern number └ m = -0.04111276824246072 initial error = 0.2004 final error = 0.2011 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/gaas/gaas.val.ptg.amn header = Created by WannierIO.jl 2022-11-24T11:55:11.431 n_bands = 4 n_wann = 4 n_kpts = 64 initial error = 0.2004 final error = 0.2011 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.win num_wann = 4 num_bands = 4 mp_grid = 4 4 4 b-vector shell 1 weight = 1.47595 1 0.29102 -0.29102 0.29102 2 0.29102 0.29102 0.29102 3 -0.29102 -0.29102 -0.29102 4 0.29102 -0.29102 -0.29102 5 -0.29102 0.29102 0.29102 6 0.29102 0.29102 -0.29102 7 -0.29102 0.29102 -0.29102 8 -0.29102 -0.29102 0.29102 Finite difference condition satisfied [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.mmn header = Created by Wannier.jl 2022-06-29T20:01:36.334 n_bands = 4 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.amn header = Created by Wannier.jl 2022-06-29T20:16:32.475 n_bands = 4 n_wann = 4 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.eig n_bands = 4 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/silicon.ptg.amn header = Created by Wannier.jl 2022-06-30T11:22:10.769 n_bands = 4 n_wann = 4 n_kpts = 64 [ Info: Initial spread WF center [rx, ry, rz]/Å spread/Ų ω ωc ωt 1 -0.08050 0.02124 0.12388 2.38917 0.22279 2.61196 2 0.33467 0.20793 0.09781 3.24078 1.64801 4.88879 3 -0.00209 0.04538 -0.39906 3.23568 1.61314 4.84882 4 -0.26775 -0.28754 0.20909 3.12790 1.98090 5.10880 Sum spread: Ωt = Ω + Ωc, Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD Ωt = 17.45838 Ωc = 5.46484 Ω = 11.99354 ΩI = 5.81271 ΩOD = 5.85009 ΩD = 0.33075 Ω̃ = 6.18083 ┌ Warning: f_tol is deprecated. Use f_abstol or f_reltol instead. The provided value (1.0e-7) will be used as f_reltol. └ @ Optim ~/.julia/packages/Optim/7krni/src/types.jl:120 Iter Function value Gradient norm 0 1.745838e+01 6.400943e-01 * time: 0.0029449462890625 1 1.343115e+01 1.194393e-01 * time: 0.0218808650970459 2 1.159248e+01 7.732161e-02 * time: 0.04055190086364746 3 1.099457e+01 2.745559e-02 * time: 0.05783486366271973 4 1.085513e+01 2.275726e-02 * time: 0.0764169692993164 * Status: failure (reached maximum number of iterations) * Candidate solution Final objective value: 1.085513e+01 * Found with Algorithm: L-BFGS * Convergence measures |x - x'| = 7.13e-02 ≰ 0.0e+00 |x - x'|/|x'| = 7.15e-02 ≰ 0.0e+00 |f(x) - f(x')| = 1.39e-01 ≰ 0.0e+00 |f(x) - f(x')|/|f(x')| = 1.28e-02 ≰ 1.0e-07 |g(x)| = 2.28e-02 ≰ 1.0e-05 * Work counters Seconds run: 0 (vs limit Inf) Iterations: 4 f(x) calls: 13 ∇f(x) calls: 14 [ Info: Final spread WF center [rx, ry, rz]/Å spread/Ų ω ωc ωt 1 -0.00064 0.00068 0.03001 1.97427 0.00901 1.98329 2 -0.01167 -0.00266 -0.04279 2.95907 0.01975 2.97882 3 0.00578 -0.00366 -0.03177 2.95797 0.01056 2.96853 4 0.00550 0.00576 0.04840 2.90044 0.02406 2.92450 Sum spread: Ωt = Ω + Ωc, Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD Ωt = 10.85513 Ωc = 0.06338 Ω = 10.79175 ΩI = 5.81271 ΩOD = 4.91233 ΩD = 0.06671 Ω̃ = 4.97904 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.win num_wann = 8 num_bands = 12 mp_grid = 4 4 4 b-vector shell 1 weight = 1.47595 1 0.29102 -0.29102 0.29102 2 0.29102 0.29102 0.29102 3 -0.29102 -0.29102 -0.29102 4 0.29102 -0.29102 -0.29102 5 -0.29102 0.29102 0.29102 6 0.29102 0.29102 -0.29102 7 -0.29102 0.29102 -0.29102 8 -0.29102 -0.29102 0.29102 Finite difference condition satisfied [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.mmn header = Created on 6Jun2022 at 20:30: 3 n_bands = 12 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.amn header = Created on 6Jun2022 at 20:30: 1 n_bands = 12 n_wann = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/silicon/silicon.eig n_bands = 12 n_kpts = 64 [ Info: Initial spread WF center [rx, ry, rz]/Å spread/Ų ω ωc ωt 1 1.34940 1.34940 1.34940 1.76384 0.00000 1.76384 2 1.34840 1.34882 1.34940 2.44309 0.00001 2.44310 3 1.34940 1.34882 1.34857 2.44730 0.00001 2.44731 4 1.34840 1.34940 1.34856 2.44350 0.00002 2.44352 5 0.00000 -0.00000 0.00000 1.76384 0.00000 1.76384 6 0.00100 0.00059 -0.00000 2.44362 0.00001 2.44363 7 -0.00000 0.00058 0.00083 2.44804 0.00001 2.44805 8 0.00100 0.00000 0.00084 2.44204 0.00002 2.44206 Sum spread: Ωt = Ω + Ωc, Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD Ωt = 18.19534 Ωc = 0.00008 Ω = 18.19526 ΩI = 12.27407 ΩOD = 5.84366 ΩD = 0.07754 Ω̃ = 5.92119 [ Info: Initial spread (with states freezed) WF center [rx, ry, rz]/Å spread/Ų ω ωc ωt 1 1.34940 1.34940 1.34940 2.15987 0.00000 2.15987 2 1.34943 1.34942 1.34940 2.72514 0.00000 2.72514 3 1.34940 1.34941 1.34942 2.72842 0.00000 2.72842 4 1.34943 1.34940 1.34942 2.72862 0.00000 2.72862 5 -0.00000 0.00000 0.00000 2.15987 0.00000 2.15987 6 -0.00003 -0.00001 0.00000 2.72731 0.00000 2.72731 7 -0.00000 -0.00001 -0.00002 2.73156 0.00000 2.73156 8 -0.00003 -0.00000 -0.00002 2.72333 0.00000 2.72333 Sum spread: Ωt = Ω + Ωc, Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD Ωt = 20.68411 Ωc = 0.00000 Ω = 20.68411 ΩI = 13.76138 ΩOD = 6.79229 ΩD = 0.13044 Ω̃ = 6.92273 ┌ Warning: f_tol is deprecated. Use f_abstol or f_reltol instead. The provided value (1.0e-7) will be used as f_reltol. └ @ Optim ~/.julia/packages/Optim/7krni/src/types.jl:120 Iter Function value Gradient norm 0 2.068411e+01 5.468860e-01 * time: 0.008376121520996094 1 1.847179e+01 4.390613e-02 * time: 0.06555008888244629 * Status: failure (reached maximum number of iterations) * Candidate solution Final objective value: 1.847179e+01 * Found with Algorithm: L-BFGS * Convergence measures |x - x'| = 4.01e-01 ≰ 0.0e+00 |x - x'|/|x'| = 4.01e-01 ≰ 0.0e+00 |f(x) - f(x')| = 2.21e+00 ≰ 0.0e+00 |f(x) - f(x')|/|f(x')| = 1.20e-01 ≰ 1.0e-07 |g(x)| = 4.39e-02 ≰ 1.0e-05 * Work counters Seconds run: 0 (vs limit Inf) Iterations: 1 f(x) calls: 4 ∇f(x) calls: 5 [ Info: Final spread WF center [rx, ry, rz]/Å spread/Ų ω ωc ωt 1 1.34944 1.34942 1.34943 1.85007 0.00000 1.85007 2 1.34904 1.34924 1.34938 2.45940 0.00000 2.45941 3 1.34938 1.34928 1.34917 2.46269 0.00000 2.46269 4 1.34907 1.34938 1.34916 2.46384 0.00000 2.46385 5 -0.00004 -0.00001 -0.00002 1.85007 0.00000 1.85007 6 0.00034 0.00013 0.00002 2.46206 0.00000 2.46207 7 0.00003 0.00015 0.00023 2.46649 0.00000 2.46649 8 0.00034 0.00001 0.00023 2.45715 0.00000 2.45716 Sum spread: Ωt = Ω + Ωc, Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD Ωt = 18.47179 Ωc = 0.00001 Ω = 18.47178 ΩI = 11.71825 ΩOD = 6.60586 ΩD = 0.14766 Ω̃ = 6.75353 [ Info: Initial spread WF center [rx, ry, rz]/Å spread/Ų ω ωc ωt 1 1.34940 1.34940 1.34940 1.76384 0.00000 1.76384 2 1.34840 1.34882 1.34940 2.44309 0.00001 2.44310 3 1.34940 1.34882 1.34857 2.44730 0.00001 2.44731 4 1.34840 1.34940 1.34856 2.44350 0.00002 2.44352 5 0.00000 -0.00000 0.00000 1.76384 0.00000 1.76384 6 0.00100 0.00059 -0.00000 2.44362 0.00001 2.44363 7 -0.00000 0.00058 0.00083 2.44804 0.00001 2.44805 8 0.00100 0.00000 0.00084 2.44204 0.00002 2.44206 Sum spread: Ωt = Ω + Ωc, Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD Ωt = 18.19534 Ωc = 0.00008 Ω = 18.19526 ΩI = 12.27407 ΩOD = 5.84366 ΩD = 0.07754 Ω̃ = 5.92119 [ Info: Initial spread (with states freezed) WF center [rx, ry, rz]/Å spread/Ų ω ωc ωt 1 1.34940 1.34940 1.34940 2.15987 0.00000 2.15987 2 1.34943 1.34942 1.34940 2.72514 0.00000 2.72514 3 1.34940 1.34941 1.34942 2.72842 0.00000 2.72842 4 1.34943 1.34940 1.34942 2.72862 0.00000 2.72862 5 -0.00000 0.00000 0.00000 2.15987 0.00000 2.15987 6 -0.00003 -0.00001 0.00000 2.72731 0.00000 2.72731 7 -0.00000 -0.00001 -0.00002 2.73156 0.00000 2.73156 8 -0.00003 -0.00000 -0.00002 2.72333 0.00000 2.72333 Sum spread: Ωt = Ω + Ωc, Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD Ωt = 20.68411 Ωc = 0.00000 Ω = 20.68411 ΩI = 13.76138 ΩOD = 6.79229 ΩD = 0.13044 Ω̃ = 6.92273 ┌ Warning: f_tol is deprecated. Use f_abstol or f_reltol instead. The provided value (1.0e-7) will be used as f_reltol. └ @ Optim ~/.julia/packages/Optim/7krni/src/types.jl:120 Iter Function value Gradient norm 0 2.068411e+01 5.468860e-01 * time: 0.008301019668579102 1 1.847179e+01 4.390613e-02 * time: 0.06908512115478516 2 1.821799e+01 1.493143e-02 * time: 0.11524701118469238 3 1.815904e+01 1.245628e-02 * time: 0.17678117752075195 4 1.813026e+01 9.004958e-03 * time: 0.23632502555847168 * Status: failure (reached maximum number of iterations) * Candidate solution Final objective value: 1.813026e+01 * Found with Algorithm: L-BFGS * Convergence measures |x - x'| = 2.15e-02 ≰ 0.0e+00 |x - x'|/|x'| = 2.15e-02 ≰ 0.0e+00 |f(x) - f(x')| = 2.88e-02 ≰ 0.0e+00 |f(x) - f(x')|/|f(x')| = 1.59e-03 ≰ 1.0e-07 |g(x)| = 9.00e-03 ≰ 1.0e-05 * Work counters Seconds run: 0 (vs limit Inf) Iterations: 4 f(x) calls: 12 ∇f(x) calls: 13 [ Info: Final spread WF center [rx, ry, rz]/Å spread/Ų ω ωc ωt 1 1.34932 1.34936 1.34935 1.67205 0.00000 1.67205 2 1.34875 1.34913 1.34934 2.46042 0.00000 2.46042 3 1.34932 1.34916 1.34897 2.46694 0.00000 2.46695 4 1.34879 1.34936 1.34895 2.46574 0.00001 2.46574 5 0.00008 0.00003 0.00006 1.67206 0.00000 1.67206 6 0.00063 0.00024 0.00006 2.46376 0.00000 2.46377 7 0.00008 0.00026 0.00043 2.47182 0.00000 2.47182 8 0.00062 0.00004 0.00043 2.45744 0.00001 2.45745 Sum spread: Ωt = Ω + Ωc, Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD Ωt = 18.13026 Ωc = 0.00003 Ω = 18.13023 ΩI = 11.67270 ΩOD = 6.34122 ΩD = 0.11631 Ω̃ = 6.45754 WF center [rx, ry, rz]/Å spread/Ų ω ωc ωt 1 1.34932 1.34936 1.34935 1.67205 0.00000 1.67205 2 1.34875 1.34913 1.34934 2.46042 0.00000 2.46042 3 1.34932 1.34916 1.34897 2.46694 0.00000 2.46695 4 1.34879 1.34936 1.34895 2.46574 0.00001 2.46574 5 0.00008 0.00003 0.00006 1.67206 0.00000 1.67206 6 0.00063 0.00024 0.00006 2.46376 0.00000 2.46377 7 0.00008 0.00026 0.00043 2.47182 0.00000 2.47182 8 0.00062 0.00004 0.00043 2.45744 0.00001 2.45745 Sum spread: Ωt = Ω + Ωc, Ω = ΩI + Ω̃, Ω̃ = ΩOD + ΩD Ωt = 18.13026 Ωc = 0.00003 Ω = 18.13023 ΩI = 11.67270 ΩOD = 6.34122 ΩD = 0.11631 Ω̃ = 6.45754 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/graphene_unk/graphene.win num_wann = 5 num_bands = 10 mp_grid = 2 2 1 b-vector shell 1 weight = 1.26651 1 0.00000 0.00000 -0.62832 2 0.00000 0.00000 0.62832 b-vector shell 2 weight = 0.15329 1 0.73732 -1.27707 0.00000 2 0.73732 1.27707 0.00000 3 -0.73732 1.27707 0.00000 4 -0.73732 -1.27707 0.00000 5 1.47463 0.00000 0.00000 6 -1.47463 0.00000 0.00000 Finite difference condition satisfied [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/graphene_unk/graphene.mmn header = Created on 1Sep2022 at 13: 0:43 n_bands = 10 n_bvecs = 8 n_kpts = 4 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/graphene_unk/graphene.amn header = Created on 1Sep2022 at 13: 0:43 n_bands = 10 n_wann = 5 n_kpts = 4 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/graphene_unk/graphene.eig n_bands = 10 n_kpts = 4 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/graphene_unk/graphene.w90.amn header = Created by Wannier.jl 2022-09-01T13:03:41.649 n_bands = 10 n_wann = 5 n_kpts = 4 ┌ Info: Reading unk file: └ filename = "/home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/graphene_unk/UNK00001.1" n_gx = 7 n_gy = 7 n_gz = 27 ik = 1 n_bands = 10 ┌ Info: Reading unk file: └ filename = "/home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/graphene_unk/UNK00002.1" n_gx = 7 n_gy = 7 n_gz = 27 ik = 2 n_bands = 10 ┌ Info: Reading unk file: └ filename = "/home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/graphene_unk/UNK00003.1" n_gx = 7 n_gy = 7 n_gz = 27 ik = 3 n_bands = 10 ┌ Info: Reading unk file: └ filename = "/home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/graphene_unk/UNK00004.1" n_gx = 7 n_gy = 7 n_gz = 27 ik = 4 n_bands = 10 Max Im/Re ratio of WF 1 = 8.8691 Max Im/Re ratio of WF 2 = 12.3684 Max Im/Re ratio of WF 3 = 13.5787 Max Im/Re ratio of WF 4 = 22.0010 Max Im/Re ratio of WF 5 = 12.9696 ┌ Info: Writing xsf file: └ filename = "/tmp/jl_otdDaC/wjl_00001.xsf" ┌ Info: Writing xsf file: └ filename = "/tmp/jl_otdDaC/wjl_00002.xsf" ┌ Info: Writing xsf file: └ filename = "/tmp/jl_otdDaC/wjl_00003.xsf" ┌ Info: Writing xsf file: └ filename = "/tmp/jl_otdDaC/wjl_00004.xsf" ┌ Info: Writing xsf file: └ filename = "/tmp/jl_otdDaC/wjl_00005.xsf" ┌ Info: Reading unk file: └ filename = "/home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/graphene_unk/UNK00001.1" n_gx = 7 n_gy = 7 n_gz = 27 ik = 1 n_bands = 10 ┌ Info: Reading unk file: └ filename = "/home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/graphene_unk/UNK00002.1" n_gx = 7 n_gy = 7 n_gz = 27 ik = 2 n_bands = 10 ┌ Info: Reading unk file: └ filename = "/home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/graphene_unk/UNK00003.1" n_gx = 7 n_gy = 7 n_gz = 27 ik = 3 n_bands = 10 ┌ Info: Reading unk file: └ filename = "/home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/graphene_unk/UNK00004.1" n_gx = 7 n_gy = 7 n_gz = 27 ik = 4 n_bands = 10  wjl v0.3.4 Usage wjl  Commands band Interpolate band structure. dis Maximally localize a group of entangled bands. fermisurf Interpolate Fermi surface. maxloc Maximally localize an isolated group of bands. optrot Maximally localize w.r.t a single unitary rotation of all the kpoints. ──────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────── Usually should start from parallel transport gauge amn, where the gauge are already smoothened w.r.t. kpoints. However, there is sitll a global unitary transformation freedom, which will be minimized by this optimal rotation function. ptg Generate parallel transport gauge Wannier functions. splitvc Split valence and conduction Wannier functions. ──────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────── Usually start from a Wannierization of valence+conduction bands. Then this command split WFs into two independent groups. trunc Truncate number of bands in mmn/eig/unk files. Flags  -h, --help Print this help message.  --version Print version. maxloc  [options] Args <seedname> seedname for win/amn/mmn/eig files Options -o, --output  filename for output amn. Default is seedname.maxloc.amn -m, --maxiter  max number of iterations. Default is 50 Flags  -h, --help Print this help message. dis  [options] Args <seedname> seedname for win/amn/mmn/eig files Options -o, --output  filename for output amn. Default is seedname.dis.amn -m, --maxiter  max number of iterations. Default is 50 Flags  -h, --help Print this help message. ptg  [options] Args <seedname> seedname for win/amn/mmn/eig files Options -o, --output <::String> filename for output amn. Default is seedname.ptg.amn Flags  -h, --help Print this help message. optrot  [options] Args <seedname> seedname for win/amn/mmn/eig files Options -o, --output  filename for output amn. Default is seedname.optrot.amn -m, --maxiter  max number of iterations. Default is 50 Flags  -h, --help Print this help message. splitvc  [options] [flags] Args <seedname> seedname for win/amn/mmn/eig files Options --nval <0::Int> number of valence WFs. Default is n_wann ÷ 2 --outdir-val  dirname for output valence amn/mmn/eig. Default is val --outdir-cond  dirname for output conduction amn/mmn/eig. Default is cond --config <::String> config file for splitvc command, e.g. toml [groups] indices = [ [ 1, 2,], [ 3, 4, 5, 6,], [ 7, 8,], ] outdirs = [ "val_1", "val_2", "cond_3",] Flags --run-disentangle read amn and run disentangle first, otherwise read chk to get unitary matrices from n_bands to n_wann --run-optrot max localize w.r.t. single unitary matrix after parallel transport. Should further reduce the spread and much closer to the true max localization. --run-maxloc run a final max localize w.r.t. all kpoints. Should reach the true max localization. --rotate-unk generate unk files for valence and conduction, for plotting WFs --binary write amn/mmn/eig/unk in Fortran binary format  -h, --help Print this help message. fermisurf  [options] [flags] Args <seedname> seedname for amn/mmn/eig/chk files or tb/wsvec.dat file Options --nk <50::Int> number of interpolated kpoints along each reciprocal lattice vector. Default is 50, on output bxsf, there will be 51 points (the last point is the periodic image of the first point). --dk <-0.04::Float64> spacing of interpolated kpoints along each reciprocal lattice vector, in unit of Å^-1. Default is a negative number, meaning I will use --nk instead; if dk > 0, dk will take precedence. The number of interpolated kpoints is the nearest integer to a/dk, where a is the norm of each reciprocal lattice vector. Also plus 1 due to the same reason in --nk. --ef <0.0::Float64> Fermi energy. Default is 0.0. --out  output seedname for bxsf. Default is wjl --amn <::String> amn filename. If not given, default is read chk.fmt file Flags --tb read tb/wsvec.dat file instead of amn/mmn/eig/chk files. Default is false.  -h, --help Print this help message. [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.win num_wann = 4 num_bands = 4 mp_grid = 4 4 4 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/ws/silicon_wsvec.dat ## written on 3Aug2022 at 20:35:31 with use_ws_distance=.false. [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/ws/silicon_tb.dat written on 3Aug2022 at 20:35:31 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.win num_wann = 4 num_bands = 4 mp_grid = 4 4 4 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/mdrs/silicon_wsvec.dat ## written on 3Aug2022 at 20:34:14 with use_ws_distance=.true. [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/mdrs/silicon_tb.dat written on 3Aug2022 at 20:34:14 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.win num_wann = 4 num_bands = 4 mp_grid = 4 4 4 b-vector shell 1 weight = 1.47595 1 0.29102 -0.29102 0.29102 2 0.29102 0.29102 0.29102 3 -0.29102 -0.29102 -0.29102 4 0.29102 -0.29102 -0.29102 5 -0.29102 0.29102 0.29102 6 0.29102 0.29102 -0.29102 7 -0.29102 0.29102 -0.29102 8 -0.29102 -0.29102 0.29102 Finite difference condition satisfied [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.mmn header = Created by Wannier.jl 2022-06-29T20:01:36.334 n_bands = 4 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.eig n_bands = 4 n_kpts = 64 ┌ Info: Reading chk file: └ filename = "/home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.chk.fmt" [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/ws/silicon_wsvec.dat ## written on 3Aug2022 at 20:35:31 with use_ws_distance=.false. [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/ws/silicon_tb.dat written on 3Aug2022 at 20:35:31 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/mdrs/silicon_wsvec.dat ## written on 3Aug2022 at 20:34:14 with use_ws_distance=.true. [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/mdrs/silicon_tb.dat written on 3Aug2022 at 20:34:14 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.win num_wann = 4 num_bands = 4 mp_grid = 4 4 4 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.win num_wann = 4 num_bands = 4 mp_grid = 4 4 4 b-vector shell 1 weight = 1.47595 1 0.29102 -0.29102 0.29102 2 0.29102 0.29102 0.29102 3 -0.29102 -0.29102 -0.29102 4 0.29102 -0.29102 -0.29102 5 -0.29102 0.29102 0.29102 6 0.29102 0.29102 -0.29102 7 -0.29102 0.29102 -0.29102 8 -0.29102 -0.29102 0.29102 Finite difference condition satisfied [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.mmn header = Created by Wannier.jl 2022-06-29T20:01:36.334 n_bands = 4 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.eig n_bands = 4 n_kpts = 64 ┌ Info: Reading chk file: └ filename = "/home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.chk.fmt" ┌ Warning: Two kpoints in kpoint_path have same label but different coordinates, I will append a number to the label │ label = :X │ k1 = │ 1×3 adjoint(::StaticArraysCore.SVector{3, Float64}) with eltype Float64 with indices SOneTo(1)×SOneTo(3): │ 0.5 0.0 0.5 │ k2 = │ 1×3 adjoint(::StaticArraysCore.SVector{3, Float64}) with eltype Float64 with indices SOneTo(1)×SOneTo(3): │ 0.5 -0.5 0.0 └ @ Wannier ~/.julia/packages/Wannier/BPN1x/src/util/kpath.jl:52 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.win num_wann = 4 num_bands = 4 mp_grid = 4 4 4 [ Info: Reading win file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.win num_wann = 4 num_bands = 4 mp_grid = 4 4 4 b-vector shell 1 weight = 1.47595 1 0.29102 -0.29102 0.29102 2 0.29102 0.29102 0.29102 3 -0.29102 -0.29102 -0.29102 4 0.29102 -0.29102 -0.29102 5 -0.29102 0.29102 0.29102 6 0.29102 0.29102 -0.29102 7 -0.29102 0.29102 -0.29102 8 -0.29102 -0.29102 0.29102 Finite difference condition satisfied [ Info: Reading mmn file: /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.mmn header = Created by Wannier.jl 2022-06-29T20:01:36.334 n_bands = 4 n_bvecs = 8 n_kpts = 64 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.eig n_bands = 4 n_kpts = 64 ┌ Info: Reading chk file: └ filename = "/home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/silicon.chk.fmt" ┌ Warning: Two kpoints in kpoint_path have same label but different coordinates, I will append a number to the label │ label = :X │ k1 = │ 1×3 adjoint(::StaticArraysCore.SVector{3, Float64}) with eltype Float64 with indices SOneTo(1)×SOneTo(3): │ 0.5 0.0 0.5 │ k2 = │ 1×3 adjoint(::StaticArraysCore.SVector{3, Float64}) with eltype Float64 with indices SOneTo(1)×SOneTo(3): │ 0.5 -0.5 0.0 └ @ Wannier ~/.julia/packages/Wannier/BPN1x/src/util/kpath.jl:52 [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/mdrs/silicon_wsvec.dat ## written on 3Aug2022 at 20:34:14 with use_ws_distance=.true. [ Info: Reading /home/pkgeval/.julia/packages/Wannier/BPN1x/test/fixtures/valence/band/mdrs/silicon_tb.dat written on 3Aug2022 at 20:34:14 Interpolation grid: 3 3 3 n_threads: 1 0.0%┣ ┫ 0/27 [00:00<00:00, -0s/it]  3.7%┣█▋ ┫ 1/27 [00:02