Package evaluation of Wannier on Julia 1.11.4 (a71dd056e0*) started at 2025-04-08T18:09:02.096 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.56s ################################################################################ # Installation # Installing Wannier... Resolving package versions... Installed Wannier ─ v0.3.4 Updating `~/.julia/environments/v1.11/Project.toml` [2b19380a] + Wannier v0.3.4 Updating `~/.julia/environments/v1.11/Manifest.toml` [47edcb42] + ADTypes v1.14.0 [79e6a3ab] + Adapt v4.3.0 [66dad0bd] + AliasTables v1.1.3 [4fba245c] + ArrayInterface v7.18.0 ⌅ [ada6cbde] + Bravais v0.1.9 ⌃ [23470ee3] + Brillouin v0.5.20 [bbf7d656] + CommonSubexpressions v0.3.1 [863f3e99] + Comonicon v1.0.8 [34da2185] + Compat v4.16.0 [5218b696] + Configurations v0.17.6 [187b0558] + ConstructionBase v1.5.8 ⌅ [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 v0.6.50 [c3f9d41a] + DirectQhull v0.2.1 [b4f34e82] + Distances v0.10.12 [ffbed154] + DocStringExtensions v0.9.4 [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 v0.6.0 [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 v7.3.0 [2ab3a3ac] + LogExpFunctions v0.3.29 [1914dd2f] + MacroTools v0.5.15 [e1d29d7a] + Missings v1.2.0 [d41bc354] + NLSolversBase v7.9.1 [77ba4419] + NaNMath v1.1.3 [b8a86587] + NearestNeighbors v0.4.21 [429524aa] + Optim v1.12.0 [bac558e1] + OrderedCollections v1.8.0 [9b87118b] + PackageCompiler v2.2.0 [d96e819e] + Parameters v0.12.3 [7b2266bf] + PeriodicTable v1.2.1 [85a6dd25] + PositiveFactorizations v0.2.4 ⌅ [aea7be01] + PrecompileTools v1.2.1 [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 v1.2.1 [efcf1570] + Setfield v1.1.2 [a2af1166] + SortingAlgorithms v1.2.1 [276daf66] + SpecialFunctions v2.5.0 ⌃ [f761d5c5] + Spglib v0.9.3 [90137ffa] + StaticArrays v1.9.13 [1e83bf80] + StaticArraysCore v1.4.3 [10745b16] + Statistics v1.11.1 [82ae8749] + StatsAPI v1.7.0 [2913bbd2] + StatsBase v0.34.4 [6ec83bb0] + StructEquality v2.1.0 [8e1ec7a9] + SumTypes v0.5.8 [3a884ed6] + UnPack v1.0.2 [1986cc42] + Unitful v1.22.0 [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 v1.6.0 [7b1f6079] + FileWatching v1.11.0 [9fa8497b] + Future v1.11.0 [b77e0a4c] + InteractiveUtils v1.11.0 [4af54fe1] + LazyArtifacts v1.11.0 [b27032c2] + LibCURL v0.6.4 [76f85450] + LibGit2 v1.11.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.11.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.2.0 [44cfe95a] + Pkg v1.11.0 [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 v1.11.0 [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 v1.1.1+0 [deac9b47] + LibCURL_jll v8.6.0+0 [e37daf67] + LibGit2_jll v1.7.2+0 [29816b5a] + LibSSH2_jll v1.11.0+1 [c8ffd9c3] + MbedTLS_jll v2.28.6+0 [14a3606d] + MozillaCACerts_jll v2023.12.12 [4536629a] + OpenBLAS_jll v0.3.27+1 [05823500] + OpenLibm_jll v0.8.5+0 [bea87d4a] + SuiteSparse_jll v7.7.0+0 [83775a58] + Zlib_jll v1.2.13+1 [8e850b90] + libblastrampoline_jll v5.11.0+0 [8e850ede] + nghttp2_jll v1.59.0+0 [3f19e933] + p7zip_jll v17.4.0+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 308.83s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 100.05s ################################################################################ # Testing # Testing Wannier Status `/tmp/jl_UBoADa/Project.toml` ⌅ [4c88cf16] Aqua v0.5.6 ⌃ [23470ee3] Brillouin v0.5.20 ⌅ [98e50ef6] JuliaFormatter v1.0.62 [d41bc354] NLSolversBase v7.9.1 [2b19380a] Wannier v0.3.4 [ddb6d928] YAML v0.4.13 [37e2e46d] LinearAlgebra v1.11.0 [de0858da] Printf v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_UBoADa/Manifest.toml` [47edcb42] ADTypes v1.14.0 [79e6a3ab] Adapt v4.3.0 [66dad0bd] AliasTables v1.1.3 ⌅ [4c88cf16] Aqua v0.5.6 [4fba245c] ArrayInterface v7.18.0 ⌅ [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 v4.16.0 [5218b696] Configurations v0.17.6 [187b0558] ConstructionBase v1.5.8 [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 v0.6.50 [c3f9d41a] DirectQhull v0.2.1 [b4f34e82] Distances v0.10.12 [ffbed154] DocStringExtensions v0.9.4 [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 v0.6.0 [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 v7.3.0 [2ab3a3ac] LogExpFunctions v0.3.29 [1914dd2f] MacroTools v0.5.15 [e1d29d7a] Missings v1.2.0 [d41bc354] NLSolversBase v7.9.1 [77ba4419] NaNMath v1.1.3 [b8a86587] NearestNeighbors v0.4.21 [429524aa] Optim v1.12.0 [bac558e1] OrderedCollections v1.8.0 [9b87118b] PackageCompiler v2.2.0 [d96e819e] Parameters v0.12.3 [7b2266bf] PeriodicTable v1.2.1 [85a6dd25] PositiveFactorizations v0.2.4 ⌅ [aea7be01] PrecompileTools v1.2.1 [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 v1.2.1 [efcf1570] Setfield v1.1.2 [a2af1166] SortingAlgorithms v1.2.1 [276daf66] SpecialFunctions v2.5.0 ⌃ [f761d5c5] Spglib v0.9.3 [90137ffa] StaticArrays v1.9.13 [1e83bf80] StaticArraysCore v1.4.3 [10745b16] Statistics v1.11.1 [82ae8749] StatsAPI v1.7.0 [2913bbd2] StatsBase v0.34.4 [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 v1.22.0 [2b19380a] Wannier v0.3.4 ⌅ [cb1bc77f] WannierIO v0.1.0 [ddb6d928] YAML v0.4.13 [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 v1.6.0 [7b1f6079] FileWatching v1.11.0 [9fa8497b] Future v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [4af54fe1] LazyArtifacts v1.11.0 [b27032c2] LibCURL v0.6.4 [76f85450] LibGit2 v1.11.0 [8f399da3] Libdl v1.11.0 [37e2e46d] LinearAlgebra v1.11.0 [56ddb016] Logging v1.11.0 [d6f4376e] Markdown v1.11.0 [a63ad114] Mmap v1.11.0 [ca575930] NetworkOptions v1.2.0 [44cfe95a] Pkg v1.11.0 [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 v1.11.0 [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 v1.1.1+0 [deac9b47] LibCURL_jll v8.6.0+0 [e37daf67] LibGit2_jll v1.7.2+0 [29816b5a] LibSSH2_jll v1.11.0+1 [c8ffd9c3] MbedTLS_jll v2.28.6+0 [14a3606d] MozillaCACerts_jll v2023.12.12 [4536629a] OpenBLAS_jll v0.3.27+1 [05823500] OpenLibm_jll v0.8.5+0 [bea87d4a] SuiteSparse_jll v7.7.0+0 [83775a58] Zlib_jll v1.2.13+1 [8e850b90] libblastrampoline_jll v5.11.0+0 [8e850ede] nghttp2_jll v1.59.0+0 [3f19e933] p7zip_jll v17.4.0+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 Wannier... 86156.9 ms ✓ Wannier 1 dependency successfully precompiled in 88 seconds. 130 already precompiled. Test Summary: | Total Time Method ambiguity | 0 0.0s Test Summary: | Pass Total Time Unbound type parameters | 1 1 0.4s Test Summary: | Pass Total Time Undefined exports | 1 1 0.1s Test Summary: | Total Time Compare Project.toml and test/Project.toml | 0 0.0s Test Summary: | Pass Total Time Stale dependencies | 1 1 17.1s Test Summary: | Pass Total Time Compat bounds | 1 1 1.4s Test Summary: | Pass Total Time Project.toml formatting | 2 2 1.6s [ 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_bsP6Z6fg9W [ Info: Reading nnkp file: /tmp/jl_bsP6Z6fg9W 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_23xl1l/silicon_band.kpt [ Info: Written to /tmp/jl_23xl1l/silicon_band.dat [ Info: Written to /tmp/jl_23xl1l/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_GOybns/silicon.eig [ Info: Written to file: /tmp/jl_GOybns/silicon.mmn [ Info: Written to file: /tmp/jl_GOybns/silicon.amn [ Info: Reading /tmp/jl_GOybns/silicon.amn header = Created by WannierIO.jl 2025-04-08T18:21:27.307 n_bands = 12 n_wann = 8 n_kpts = 64 [ Info: Reading /tmp/jl_GOybns/silicon.eig n_bands = 12 n_kpts = 64 [ Info: Reading mmn file: /tmp/jl_GOybns/silicon.mmn header = Created by WannierIO.jl 2025-04-08T18:21:27.215 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_xqhED8rG7U ┌ Info: Reading chk file: └ filename = "/tmp/jl_xqhED8rG7U" ┌ 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/8dE7C/src/types.jl:120 Iter Function value Gradient norm 0 1.199354e+01 6.400928e-01 * time: 0.01444387435913086 1 1.056731e+01 5.286616e-02 * time: 28.16083788871765 2 1.024433e+01 3.108356e-02 * time: 28.17988395690918 3 1.012460e+01 2.569044e-02 * time: 28.20016098022461 4 9.794093e+00 1.293578e-01 * time: 28.242475032806396 5 9.191410e+00 1.265237e-01 * time: 28.261767864227295 6 8.732243e+00 9.617394e-02 * time: 28.275871992111206 7 8.183125e+00 3.026480e-02 * time: 28.296303033828735 8 8.011459e+00 2.924834e-02 * time: 28.334539890289307 9 7.898667e+00 2.194181e-02 * time: 28.354357957839966 10 7.846149e+00 1.849290e-02 * time: 28.37385892868042 11 7.807167e+00 1.908574e-02 * time: 28.39371395111084 12 7.761435e+00 1.670547e-02 * time: 28.41804003715515 13 7.622398e+00 4.338917e-02 * time: 28.44256901741028 14 7.418721e+00 6.491480e-02 * time: 28.46183705329895 15 7.004706e+00 7.191764e-02 * time: 28.48663091659546 16 6.619114e+00 5.295562e-02 * time: 28.5028018951416 17 6.482265e+00 1.794311e-02 * time: 28.516200065612793 18 6.422082e+00 1.612176e-02 * time: 28.535685062408447 19 6.394932e+00 9.697488e-03 * time: 28.55954384803772 20 6.385748e+00 1.184396e-02 * time: 28.57863688468933 21 6.378937e+00 4.173263e-03 * time: 28.598345041275024 22 6.376439e+00 2.767012e-03 * time: 28.62351703643799 23 6.375365e+00 2.375932e-03 * time: 28.642494916915894 24 6.375057e+00 1.075015e-03 * time: 28.664278984069824 25 6.374941e+00 6.167922e-04 * time: 28.683804035186768 26 6.374883e+00 6.297111e-04 * time: 28.709574937820435 27 6.374845e+00 4.120670e-04 * time: 28.728914976119995 28 6.374829e+00 2.080230e-04 * time: 28.751389026641846 29 6.374826e+00 1.175401e-04 * time: 28.778549909591675 30 6.374825e+00 7.634328e-05 * time: 28.799771070480347 31 6.374824e+00 6.739957e-05 * time: 28.824912071228027 32 6.374824e+00 3.080298e-05 * time: 28.854487895965576 33 6.374824e+00 2.051090e-05 * time: 28.877076864242554 * 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: 29 (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/8dE7C/src/types.jl:120 Iter Function value Gradient norm 0 2.068411e+01 5.468859e-01 * time: 0.008528947830200195 1 1.847178e+01 4.566261e-02 * time: 4.063055038452148 * Status: failure (reached maximum number of iterations) * Candidate solution Final objective value: 1.847178e+01 * Found with Algorithm: L-BFGS * Convergence measures |x - x'| = 4.12e-01 ≰ 0.0e+00 |x - x'|/|x'| = 4.12e-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)| = 4.57e-02 ≰ 1.0e-05 * Work counters Seconds run: 4 (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/8dE7C/src/types.jl:120 Iter Function value Gradient norm 0 2.068411e+01 5.468859e-01 * time: 0.00824117660522461 1 1.847178e+01 4.566261e-02 * time: 0.06980705261230469 2 1.821797e+01 1.478006e-02 * time: 0.11352014541625977 3 1.815900e+01 1.269284e-02 * time: 0.17635321617126465 4 1.813021e+01 9.138872e-03 * time: 0.2396390438079834 * 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)| = 9.14e-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 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/8dE7C/src/types.jl:120 Iter Function value Gradient norm 0 1.199354e+01 3.862838e-01 * time: 7.104873657226562e-5 1 1.099050e+01 9.379266e-01 * time: 0.033451080322265625 2 9.574576e+00 7.344031e-01 * time: 0.04324007034301758 3 9.095474e+00 9.231154e-01 * time: 0.05270695686340332 4 8.717606e+00 9.303271e-01 * time: 0.06205391883850098 5 8.371522e+00 3.451400e-01 * time: 0.07585501670837402 6 8.320577e+00 1.606244e-01 * time: 0.08535003662109375 7 8.312495e+00 1.261262e-02 * time: 0.09471392631530762 8 8.312417e+00 1.124924e-03 * time: 0.12113690376281738 9 8.312416e+00 5.503273e-05 * time: 0.130479097366333 10 8.312416e+00 4.896089e-06 * time: 0.1402878761291504 * 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/8dE7C/src/types.jl:120 Iter Function value Gradient norm 0 1.745838e+01 6.400943e-01 * time: 0.0034160614013671875 1 1.343115e+01 1.194393e-01 * time: 0.023075103759765625 2 1.159248e+01 7.732161e-02 * time: 0.04222917556762695 3 1.099457e+01 2.745559e-02 * time: 0.06405401229858398 4 1.085513e+01 2.275726e-02 * time: 0.09453701972961426 * 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/8dE7C/src/types.jl:120 Iter Function value Gradient norm 0 2.068411e+01 5.468860e-01 * time: 0.008587837219238281 1 1.847179e+01 4.551826e-02 * time: 0.07927799224853516 * Status: failure (reached maximum number of iterations) * Candidate solution Final objective value: 1.847179e+01 * Found with Algorithm: L-BFGS * Convergence measures |x - x'| = 4.12e-01 ≰ 0.0e+00 |x - x'|/|x'| = 4.12e-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)| = 4.55e-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/8dE7C/src/types.jl:120 Iter Function value Gradient norm 0 2.068411e+01 5.468860e-01 * time: 0.008582830429077148 1 1.847179e+01 4.551826e-02 * time: 0.07261300086975098 2 1.821799e+01 1.470647e-02 * time: 0.11743283271789551 3 1.815904e+01 1.266651e-02 * time: 0.17899298667907715 4 1.813026e+01 9.146757e-03 * time: 0.2430570125579834 * 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)| = 9.15e-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_3sNEn5/wjl_00001.xsf" ┌ Info: Writing xsf file: └ filename = "/tmp/jl_3sNEn5/wjl_00002.xsf" ┌ Info: Writing xsf file: └ filename = "/tmp/jl_3sNEn5/wjl_00003.xsf" ┌ Info: Writing xsf file: └ filename = "/tmp/jl_3sNEn5/wjl_00004.xsf" ┌ Info: Writing xsf file: └ filename = "/tmp/jl_3sNEn5/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 [00:01