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1.6.0-DEV-f05b821fe7.log
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1.6.0-DEV-f05b821fe7.log
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Julia Version 1.6.0-DEV.1218
Commit f05b821fe7 (2020-10-14 11:56 UTC)
Platform Info:
OS: Linux (x86_64-linux-gnu)
CPU: AMD EPYC 7502 32-Core Processor
WORD_SIZE: 64
LIBM: libopenlibm
LLVM: libLLVM-11.0.0 (ORCJIT, znver2)
Environment:
JULIA_DEPOT_PATH = ::/usr/local/share/julia
JULIA_NUM_THREADS = 2
JULIA_MAX_NUM_PRECOMPILE_FILES = 9223372036854775807
Resolving package versions...
Installed CompilerSupportLibraries_jll ─ v0.3.3+0
Installed WoodburyMatrices ───────────── v0.5.2
Installed EzXML ──────────────────────── v1.1.0
Installed ExprTools ──────────────────── v0.1.2
Installed OrderedCollections ─────────── v1.3.1
Installed CFTime ─────────────────────── v0.1.0
Installed NCDatasets ─────────────────── v0.10.4
Installed DFTK ───────────────────────── v0.1.13
Installed Mocking ────────────────────── v0.7.1
Installed AbstractFFTs ───────────────── v0.5.0
Installed Libxc_jll ──────────────────── v5.0.0+1
Installed DataAPI ────────────────────── v1.3.0
Installed DiffResults ────────────────── v1.0.2
Installed Libiconv_jll ───────────────── v1.16.0+6
Installed LinearMaps ─────────────────── v2.7.0
Installed Compat ─────────────────────── v3.20.0
Installed ArrayInterface ─────────────── v2.13.5
Installed LineSearches ───────────────── v7.1.0
Installed Requires ───────────────────── v1.1.0
Installed OpenSpecFun_jll ────────────── v0.5.3+3
Installed Intervals ──────────────────── v1.4.2
Installed PeriodicTable ──────────────── v1.0.0
Installed XML2_jll ───────────────────── v2.9.10+2
Installed BinDeps ────────────────────── v1.0.1
Installed Roots ──────────────────────── v1.0.5
Installed SpecialFunctions ───────────── v0.10.3
Installed Polynomials ────────────────── v1.1.9
Installed TimeZones ──────────────────── v1.4.0
Installed Optim ──────────────────────── v1.2.0
Installed Conda ──────────────────────── v1.4.1
Installed FFTW_jll ───────────────────── v3.3.9+5
Installed CondaBinDeps ───────────────── v0.2.0
Installed Missings ───────────────────── v0.4.4
Installed NLsolve ────────────────────── v4.4.1
Installed URIParser ──────────────────── v0.4.1
Installed Parsers ────────────────────── v1.0.11
Installed DataStructures ─────────────── v0.18.7
Installed UnPack ─────────────────────── v1.0.2
Installed ForwardDiff ────────────────── v0.10.12
Installed IntelOpenMP_jll ────────────── v2018.0.3+0
Installed MKL_jll ────────────────────── v2020.2.254+0
Installed FillArrays ─────────────────── v0.9.7
Installed PyCall ─────────────────────── v1.92.1
Installed MacroTools ─────────────────── v0.5.5
Installed CommonSubexpressions ───────── v0.3.0
Installed StaticArrays ───────────────── v0.12.4
Installed IterativeSolvers ───────────── v0.8.4
Installed spglib_jll ─────────────────── v1.15.1+0
Installed Reexport ───────────────────── v0.2.0
Installed AxisAlgorithms ─────────────── v1.0.0
Installed PositiveFactorizations ─────── v0.2.3
Installed Ratios ─────────────────────── v0.4.0
Installed FFTW ───────────────────────── v1.2.4
Installed Parameters ─────────────────── v0.12.1
Installed GenericLinearAlgebra ───────── v0.2.4
Installed Primes ─────────────────────── v0.5.0
Installed TimerOutputs ───────────────── v0.5.6
Installed NLSolversBase ──────────────── v7.7.1
Installed NaNMath ────────────────────── v0.3.4
Installed ConstructionBase ───────────── v1.0.0
Installed Distances ──────────────────── v0.9.2
Installed Unitful ────────────────────── v1.4.1
Installed OffsetArrays ───────────────── v1.3.1
Installed DiffRules ──────────────────── v1.0.1
Installed Zlib_jll ───────────────────── v1.2.11+17
Installed VersionParsing ─────────────── v1.2.0
Installed RecipesBase ────────────────── v1.1.0
Installed Libxc ──────────────────────── v0.3.3
Installed IterTools ──────────────────── v1.3.0
Installed FiniteDiff ─────────────────── v2.7.0
Installed JLLWrappers ────────────────── v1.1.2
Installed StatsBase ──────────────────── v0.33.2
Installed SortingAlgorithms ──────────── v0.3.1
Installed JSON ───────────────────────── v0.21.1
Installed ProgressMeter ──────────────── v1.4.0
Installed Interpolations ─────────────── v0.12.10
Updating `~/.julia/environments/v1.6/Project.toml`
[acf6eb54] + DFTK v0.1.13
Updating `~/.julia/environments/v1.6/Manifest.toml`
[621f4979] + AbstractFFTs v0.5.0
[4fba245c] + ArrayInterface v2.13.5
[13072b0f] + AxisAlgorithms v1.0.0
[9e28174c] + BinDeps v1.0.1
[179af706] + CFTime v0.1.0
[bbf7d656] + CommonSubexpressions v0.3.0
[34da2185] + Compat v3.20.0
[e66e0078] + CompilerSupportLibraries_jll v0.3.3+0
[8f4d0f93] + Conda v1.4.1
[a9693cdc] + CondaBinDeps v0.2.0
[187b0558] + ConstructionBase v1.0.0
[acf6eb54] + DFTK v0.1.13
[9a962f9c] + DataAPI v1.3.0
[864edb3b] + DataStructures v0.18.7
[163ba53b] + DiffResults v1.0.2
[b552c78f] + DiffRules v1.0.1
[b4f34e82] + Distances v0.9.2
[e2ba6199] + ExprTools v0.1.2
[8f5d6c58] + EzXML v1.1.0
[7a1cc6ca] + FFTW v1.2.4
[f5851436] + FFTW_jll v3.3.9+5
[1a297f60] + FillArrays v0.9.7
[6a86dc24] + FiniteDiff v2.7.0
[f6369f11] + ForwardDiff v0.10.12
[14197337] + GenericLinearAlgebra v0.2.4
[1d5cc7b8] + IntelOpenMP_jll v2018.0.3+0
[a98d9a8b] + Interpolations v0.12.10
[d8418881] + Intervals v1.4.2
[c8e1da08] + IterTools v1.3.0
[42fd0dbc] + IterativeSolvers v0.8.4
[692b3bcd] + JLLWrappers v1.1.2
[682c06a0] + JSON v0.21.1
[94ce4f54] + Libiconv_jll v1.16.0+6
[66e17ffc] + Libxc v0.3.3
[a56a6d9d] + Libxc_jll v5.0.0+1
[d3d80556] + LineSearches v7.1.0
[7a12625a] + LinearMaps v2.7.0
[856f044c] + MKL_jll v2020.2.254+0
[1914dd2f] + MacroTools v0.5.5
[e1d29d7a] + Missings v0.4.4
[78c3b35d] + Mocking v0.7.1
[85f8d34a] + NCDatasets v0.10.4
[d41bc354] + NLSolversBase v7.7.1
[2774e3e8] + NLsolve v4.4.1
[77ba4419] + NaNMath v0.3.4
[6fe1bfb0] + OffsetArrays v1.3.1
[efe28fd5] + OpenSpecFun_jll v0.5.3+3
[429524aa] + Optim v1.2.0
[bac558e1] + OrderedCollections v1.3.1
[d96e819e] + Parameters v0.12.1
[69de0a69] + Parsers v1.0.11
[7b2266bf] + PeriodicTable v1.0.0
[f27b6e38] + Polynomials v1.1.9
[85a6dd25] + PositiveFactorizations v0.2.3
[27ebfcd6] + Primes v0.5.0
[92933f4c] + ProgressMeter v1.4.0
[438e738f] + PyCall v1.92.1
[c84ed2f1] + Ratios v0.4.0
[3cdcf5f2] + RecipesBase v1.1.0
[189a3867] + Reexport v0.2.0
[ae029012] + Requires v1.1.0
[f2b01f46] + Roots v1.0.5
[a2af1166] + SortingAlgorithms v0.3.1
[276daf66] + SpecialFunctions v0.10.3
[90137ffa] + StaticArrays v0.12.4
[2913bbd2] + StatsBase v0.33.2
[f269a46b] + TimeZones v1.4.0
[a759f4b9] + TimerOutputs v0.5.6
[30578b45] + URIParser v0.4.1
[3a884ed6] + UnPack v1.0.2
[1986cc42] + Unitful v1.4.1
[81def892] + VersionParsing v1.2.0
[efce3f68] + WoodburyMatrices v0.5.2
[02c8fc9c] + XML2_jll v2.9.10+2
[83775a58] + Zlib_jll v1.2.11+17
[ac4a9f1e] + spglib_jll v1.15.1+0
[56f22d72] + Artifacts
[2a0f44e3] + Base64
[ade2ca70] + Dates
[8bb1440f] + DelimitedFiles
[8ba89e20] + Distributed
[b77e0a4c] + InteractiveUtils
[76f85450] + LibGit2
[8f399da3] + Libdl
[37e2e46d] + LinearAlgebra
[56ddb016] + Logging
[d6f4376e] + Markdown
[a63ad114] + Mmap
[44cfe95a] + Pkg
[de0858da] + Printf
[3fa0cd96] + REPL
[9a3f8284] + Random
[ea8e919c] + SHA
[9e88b42a] + Serialization
[1a1011a3] + SharedArrays
[6462fe0b] + Sockets
[2f01184e] + SparseArrays
[10745b16] + Statistics
[fa267f1f] + TOML
[8dfed614] + Test
[cf7118a7] + UUIDs
[4ec0a83e] + Unicode
Building Conda ─────→ `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/7a58bb32ce5d85f8bf7559aa7c2842f9aecf52fc/build.log`
Building PyCall ────→ `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/b6dff5fa725eff4f775f472acd86756d6e31fb02/build.log`
Building TimeZones ─→ `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/2c48caca8f3912857973590a9757e1f86cbbff81/build.log`
Building NCDatasets → `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/31ce6711bc8fa173d97c59066e78caa2846ed200/build.log`
Building FFTW ──────→ `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/8b7c16b56936047ca41bf25effa137ae0b381ae8/build.log`
Building DFTK ──────→ `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/e7405e67f815a54b2a92d49a677aebc2252eb1ce/build.log`
Precompiling project... (tip: to disable auto-precompilation set ENV["JULIA_PKG_PRECOMPILE_AUTO"]=0)
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[90m[32m ✓ [39mNLSolversBase[39m
[90m[32m ✓ [39mLineSearches[39m
[90m[32m ✓ [39mNLsolve[39m
[90m[32m ✓ [39mOptim[39m
[90m[32m ✓ [39mUnitful[39m
[90m[32m ✓ [39mPeriodicTable[39m
[32m ✓ [39mDFTK
64 dependencies successfully precompiled (12 already precompiled)
Testing DFTK
Status `/tmp/jl_kcgUOZ/Project.toml`
[621f4979] AbstractFFTs v0.5.0
[4c88cf16] Aqua v0.5.0
[8f4d0f93] Conda v1.4.1
[acf6eb54] DFTK v0.1.13
[497a8b3b] DoubleFloats v1.1.13
[7a1cc6ca] FFTW v1.2.4
[f6369f11] ForwardDiff v0.10.12
[14197337] GenericLinearAlgebra v0.2.4
[a98d9a8b] Interpolations v0.12.10
[d1acc4aa] IntervalArithmetic v0.17.5
[c8e1da08] IterTools v1.3.0
[42fd0dbc] IterativeSolvers v0.8.4
[033835bb] JLD2 v0.2.4
[682c06a0] JSON v0.21.1
[0b1a1467] KrylovKit v0.5.2
[66e17ffc] Libxc v0.3.3
[d3d80556] LineSearches v7.1.0
[7a12625a] LinearMaps v2.7.0
[85f8d34a] NCDatasets v0.10.4
[2774e3e8] NLsolve v4.4.1
[429524aa] Optim v1.2.0
[bac558e1] OrderedCollections v1.3.1
[7b2266bf] PeriodicTable v1.0.0
[91a5bcdd] Plots v1.6.10
[f27b6e38] Polynomials v1.1.9
[27ebfcd6] Primes v0.5.0
[92933f4c] ProgressMeter v1.4.0
[438e738f] PyCall v1.92.1
[ae029012] Requires v1.1.0
[f2b01f46] Roots v1.0.5
[276daf66] SpecialFunctions v0.10.3
[90137ffa] StaticArrays v0.12.4
[a759f4b9] TimerOutputs v0.5.6
[ac4a9f1e] spglib_jll v1.15.1+0
[37e2e46d] LinearAlgebra
[d6f4376e] Markdown
[de0858da] Printf
[9a3f8284] Random
[8dfed614] Test
Status `/tmp/jl_kcgUOZ/Manifest.toml`
[621f4979] AbstractFFTs v0.5.0
[79e6a3ab] Adapt v2.3.0
[4c88cf16] Aqua v0.5.0
[4fba245c] ArrayInterface v2.13.5
[13072b0f] AxisAlgorithms v1.0.0
[9e28174c] BinDeps v1.0.1
[6e34b625] Bzip2_jll v1.0.6+5
[179af706] CFTime v0.1.0
[96374032] CRlibm v0.8.0
[944b1d66] CodecZlib v0.7.0
[35d6a980] ColorSchemes v3.10.1
[3da002f7] ColorTypes v0.10.9
[5ae59095] Colors v0.12.4
[bbf7d656] CommonSubexpressions v0.3.0
[34da2185] Compat v3.20.0
[e66e0078] CompilerSupportLibraries_jll v0.3.3+0
[8f4d0f93] Conda v1.4.1
[a9693cdc] CondaBinDeps v0.2.0
[187b0558] ConstructionBase v1.0.0
[d38c429a] Contour v0.5.5
[acf6eb54] DFTK v0.1.13
[9a962f9c] DataAPI v1.3.0
[864edb3b] DataStructures v0.18.7
[e2d170a0] DataValueInterfaces v1.0.0
[163ba53b] DiffResults v1.0.2
[b552c78f] DiffRules v1.0.1
[b4f34e82] Distances v0.9.2
[497a8b3b] DoubleFloats v1.1.13
[5ae413db] EarCut_jll v2.1.5+0
[90fa49ef] ErrorfreeArithmetic v0.5.2
[e2ba6199] ExprTools v0.1.2
[8f5d6c58] EzXML v1.1.0
[c87230d0] FFMPEG v0.4.0
[b22a6f82] FFMPEG_jll v4.3.1+4
[7a1cc6ca] FFTW v1.2.4
[f5851436] FFTW_jll v3.3.9+5
[fa42c844] FastRounding v0.2.0
[1a297f60] FillArrays v0.9.7
[6a86dc24] FiniteDiff v2.7.0
[53c48c17] FixedPointNumbers v0.8.4
[59287772] Formatting v0.4.1
[f6369f11] ForwardDiff v0.10.12
[d7e528f0] FreeType2_jll v2.10.1+5
[559328eb] FriBidi_jll v1.0.5+6
[28b8d3ca] GR v0.52.0
[14197337] GenericLinearAlgebra v0.2.4
[01680d73] GenericSVD v0.3.0
[c145ed77] GenericSchur v0.4.0
[5c1252a2] GeometryBasics v0.3.3
[4d00f742] GeometryTypes v0.8.3
[42e2da0e] Grisu v1.0.0
[cd3eb016] HTTP v0.8.19
[83e8ac13] IniFile v0.5.0
[1d5cc7b8] IntelOpenMP_jll v2018.0.3+0
[a98d9a8b] Interpolations v0.12.10
[d1acc4aa] IntervalArithmetic v0.17.5
[d8418881] Intervals v1.4.2
[c8e1da08] IterTools v1.3.0
[42fd0dbc] IterativeSolvers v0.8.4
[82899510] IteratorInterfaceExtensions v1.0.0
[033835bb] JLD2 v0.2.4
[692b3bcd] JLLWrappers v1.1.2
[682c06a0] JSON v0.21.1
[0b1a1467] KrylovKit v0.5.2
[c1c5ebd0] LAME_jll v3.100.0+3
[b964fa9f] LaTeXStrings v1.2.0
[23fbe1c1] Latexify v0.14.0
[dd192d2f] LibVPX_jll v1.9.0+1
[94ce4f54] Libiconv_jll v1.16.0+6
[66e17ffc] Libxc v0.3.3
[a56a6d9d] Libxc_jll v5.0.0+1
[d3d80556] LineSearches v7.1.0
[7a12625a] LinearMaps v2.7.0
[856f044c] MKL_jll v2020.2.254+0
[1914dd2f] MacroTools v0.5.5
[739be429] MbedTLS v1.0.2
[c8ffd9c3] MbedTLS_jll v2.16.8+0
[442fdcdd] Measures v0.3.1
[e1d29d7a] Missings v0.4.4
[78c3b35d] Mocking v0.7.1
[85f8d34a] NCDatasets v0.10.4
[d41bc354] NLSolversBase v7.7.1
[2774e3e8] NLsolve v4.4.1
[77ba4419] NaNMath v0.3.4
[6fe1bfb0] OffsetArrays v1.3.1
[e7412a2a] Ogg_jll v1.3.4+2
[458c3c95] OpenSSL_jll v1.1.1+6
[efe28fd5] OpenSpecFun_jll v0.5.3+3
[429524aa] Optim v1.2.0
[91d4177d] Opus_jll v1.3.1+3
[bac558e1] OrderedCollections v1.3.1
[d96e819e] Parameters v0.12.1
[69de0a69] Parsers v1.0.11
[7b2266bf] PeriodicTable v1.0.0
[ccf2f8ad] PlotThemes v2.0.0
[995b91a9] PlotUtils v1.0.7
[91a5bcdd] Plots v1.6.10
[f27b6e38] Polynomials v1.1.9
[85a6dd25] PositiveFactorizations v0.2.3
[27ebfcd6] Primes v0.5.0
[92933f4c] ProgressMeter v1.4.0
[438e738f] PyCall v1.92.1
[be4d8f0f] Quadmath v0.5.4
[c84ed2f1] Ratios v0.4.0
[3cdcf5f2] RecipesBase v1.1.0
[01d81517] RecipesPipeline v0.1.13
[189a3867] Reexport v0.2.0
[ae029012] Requires v1.1.0
[f2b01f46] Roots v1.0.5
[5eaf0fd0] RoundingEmulator v0.2.1
[3cc68bcd] SetRounding v0.2.0
[992d4aef] Showoff v0.3.2
[a2af1166] SortingAlgorithms v0.3.1
[276daf66] SpecialFunctions v0.10.3
[90137ffa] StaticArrays v0.12.4
[2913bbd2] StatsBase v0.33.2
[09ab397b] StructArrays v0.4.4
[3783bdb8] TableTraits v1.0.0
[bd369af6] Tables v1.1.0
[f269a46b] TimeZones v1.4.0
[a759f4b9] TimerOutputs v0.5.6
[3bb67fe8] TranscodingStreams v0.9.5
[30578b45] URIParser v0.4.1
[3a884ed6] UnPack v1.0.2
[1986cc42] Unitful v1.4.1
[81def892] VersionParsing v1.2.0
[efce3f68] WoodburyMatrices v0.5.2
[02c8fc9c] XML2_jll v2.9.10+2
[83775a58] Zlib_jll v1.2.11+17
[0ac62f75] libass_jll v0.14.0+4
[f638f0a6] libfdk_aac_jll v0.1.6+4
[f27f6e37] libvorbis_jll v1.3.6+6
[ac4a9f1e] spglib_jll v1.15.1+0
[1270edf5] x264_jll v2020.7.14+2
[dfaa095f] x265_jll v3.0.0+3
[56f22d72] Artifacts
[2a0f44e3] Base64
[ade2ca70] Dates
[8bb1440f] DelimitedFiles
[8ba89e20] Distributed
[b77e0a4c] InteractiveUtils
[76f85450] LibGit2
[8f399da3] Libdl
[37e2e46d] LinearAlgebra
[56ddb016] Logging
[d6f4376e] Markdown
[a63ad114] Mmap
[44cfe95a] Pkg
[de0858da] Printf
[3fa0cd96] REPL
[9a3f8284] Random
[ea8e919c] SHA
[9e88b42a] Serialization
[1a1011a3] SharedArrays
[6462fe0b] Sockets
[2f01184e] SparseArrays
[10745b16] Statistics
[fa267f1f] TOML
[8dfed614] Test
[cf7118a7] UUIDs
[4ec0a83e] Unicode
Testing Running tests...
Running fast tests (TAGS = all).
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -0.203243437279 NaN 1.72e-01 5.0
2 -0.142426143454 6.08e-02 1.84e-01 3.0
3 -0.278338213096 -1.36e-01 4.45e-02 1.0
4 -0.282960159248 -4.62e-03 6.04e-03 1.0
5 -0.283096773595 -1.37e-04 1.04e-03 1.0
6 -0.283101548366 -4.77e-06 1.82e-04 1.0
7 -0.283101559599 -1.12e-08 8.43e-05 1.0
8 -0.283101571027 -1.14e-08 3.81e-05 1.0
9 -0.283101574742 -3.71e-09 9.40e-06 1.0
10 -0.283101574865 -1.23e-10 1.92e-06 1.0
11 -0.283101574869 -3.82e-12 1.67e-06 1.0
12 -0.283101574873 -4.03e-12 2.36e-07 1.0
13 -0.283101574873 -7.17e-14 3.00e-08 1.0
14 -0.283101574873 -2.00e-15 1.44e-08 1.0
15 -0.283101574873 5.00e-16 2.36e-09 1.0
16 -0.283101574873 -5.00e-16 7.85e-10 1.0
17 -0.283101574873 -5.55e-17 4.82e-11 1.0
WARNING: could not import Printf.ini_hex into Quadmath
WARNING: could not import Printf.ini_HEX into Quadmath
WARNING: could not import Printf.ini_hex into DoubleFloats
WARNING: could not import Printf.ini_HEX into DoubleFloats
┌ Warning: Non-empty magnetic_moments on a Model without spin polarization detected.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/Model.jl:120
┌ Warning: One kpoint has a high minimum occupation 0.000986484067922932. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
n Free energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -5.594063225430 NaN 1.51e-01 3.8
┌ Warning: One kpoint has a high minimum occupation 0.0010607294050596627. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
2 -5.598588760638 -4.53e-03 1.91e-02 2.2
┌ Warning: One kpoint has a high minimum occupation 0.0010679281306462769. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
3 -5.598665290192 -7.65e-05 2.45e-03 1.0
┌ Warning: One kpoint has a high minimum occupation 0.0010684337988755622. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
4 -5.598668645687 -3.36e-06 1.75e-04 3.0
┌ Warning: One kpoint has a high minimum occupation 0.0010675424517953176. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
5 -5.598668867730 -2.22e-07 5.06e-05 3.8
┌ Warning: Non-empty magnetic_moments on a Model without spin polarization detected.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/Model.jl:120
[ Info: Changing fft size to 16 (smallest working size for generic FFTs)
[ Info: Changing fft size to 16 (smallest working size for generic FFTs)
[ Info: Changing fft size to 16 (smallest working size for generic FFTs)
┌ Warning: One kpoint has a high minimum occupation 0.0009272206. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
n Free energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -5.594068050385 NaN 1.51e-01 3.8
┌ Warning: One kpoint has a high minimum occupation 0.0010600623. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
2 -5.598588466644 -4.52e-03 1.91e-02 2.2
┌ Warning: One kpoint has a high minimum occupation 0.001067318. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
3 -5.598665237427 -7.68e-05 2.46e-03 1.0
┌ Warning: One kpoint has a high minimum occupation 0.0010686741. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
4 -5.598668575287 -3.42e-06 2.15e-04 3.0
┌ Warning: One kpoint has a high minimum occupation 0.0010674796. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
5 -5.598669052124 -2.63e-07 5.48e-05 3.8
┌ Warning: Returning zero spin density guess, because no initial magnetization has been specified in any of the given elements / atoms. Your SCF will likely not converge to a spin-broken solution.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/guess_density.jl:40
┌ Warning: One kpoint has a high minimum occupation 0.0004937615009505791. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
n Free energy Eₙ-Eₙ₋₁ ρout-ρin Magnet Diag
--- --------------- --------- -------- ------ ----
1 -5.594111984922 NaN 1.51e-01 -0.000 3.5
┌ Warning: One kpoint has a high minimum occupation 0.0005306286883975991. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
2 -5.598586096988 -4.47e-03 1.91e-02 0.000 2.2
┌ Warning: One kpoint has a high minimum occupation 0.000533850993785933. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
3 -5.598665011649 -7.89e-05 2.47e-03 0.000 1.1
┌ Warning: One kpoint has a high minimum occupation 0.0005343635011688649. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
4 -5.598668613164 -3.60e-06 2.18e-04 -0.000 3.1
┌ Warning: One kpoint has a high minimum occupation 0.0005337424449510668. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
5 -5.598668868303 -2.55e-07 5.44e-05 0.000 3.5
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.883279627344 NaN 2.06e-01 7.2
2 -7.888946354603 -5.67e-03 2.93e-02 4.2
3 -7.889030938921 -8.46e-05 3.33e-03 1.5
4 -7.889040105024 -9.17e-06 6.21e-04 5.0
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.883234024048 NaN 2.06e-01 6.8
2 -7.888959884644 -5.73e-03 2.94e-02 4.8
3 -7.889030456543 -7.06e-05 3.26e-03 1.0
┌ Warning: Returning zero spin density guess, because no initial magnetization has been specified in any of the given elements / atoms. Your SCF will likely not converge to a spin-broken solution.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/guess_density.jl:40
n Energy Eₙ-Eₙ₋₁ ρout-ρin Magnet Diag
--- --------------- --------- -------- ------ ----
1 -7.883253219543 NaN 2.06e-01 0.000 6.8
2 -7.888948964423 -5.70e-03 2.93e-02 -0.000 4.6
3 -7.889031078946 -8.21e-05 3.36e-03 0.000 1.0
4 -7.889040110950 -9.03e-06 5.84e-04 -0.000 5.2
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.829672504965 NaN 2.06e-01 4.2
2 -7.832568672864 -2.90e-03 3.22e-02 2.2
3 -7.832652647926 -8.40e-05 3.16e-03 1.0
4 -7.832656567458 -3.92e-06 4.54e-04 2.8
5 -7.832656704811 -1.37e-07 4.80e-05 2.2
┌ Warning: Returning zero spin density guess, because no initial magnetization has been specified in any of the given elements / atoms. Your SCF will likely not converge to a spin-broken solution.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/guess_density.jl:40
n Energy Eₙ-Eₙ₋₁ ρout-ρin Magnet Diag
--- --------------- --------- -------- ------ ----
1 -7.829671715337 NaN 2.06e-01 -0.000 4.0
2 -7.832565856906 -2.89e-03 3.22e-02 0.000 2.5
3 -7.832652459092 -8.66e-05 3.18e-03 0.000 1.0
4 -7.832656479594 -4.02e-06 4.63e-04 -0.000 3.0
5 -7.832656703769 -2.24e-07 5.10e-05 0.000 2.9
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.662871768590 NaN 6.49e-01 3.5
2 -7.777051112040 -1.14e-01 1.07e-01 2.8
3 -7.778424804139 -1.37e-03 1.86e-02 1.0
4 -7.778502983323 -7.82e-05 2.45e-03 1.0
5 -7.778514652418 -1.17e-05 7.36e-04 2.0
6 -7.778514898918 -2.47e-07 4.51e-04 1.0
7 -7.778514971761 -7.28e-08 4.46e-05 1.0
Testing direct minimization
Iter Function value Gradient norm
0 5.217915e+00 3.280632e+00
* time: 0.374316930770874
1 -3.423397e+00 1.243428e+00
* time: 3.1323540210723877
2 -6.030003e+00 1.119621e+00
* time: 3.137359857559204
3 -6.666223e+00 1.056272e+00
* time: 3.143061876296997
4 -7.266934e+00 7.516310e-01
* time: 3.1478419303894043
5 -7.409744e+00 6.822132e-01
* time: 3.1525399684906006
6 -7.510727e+00 3.811242e-01
* time: 3.1570889949798584
7 -7.596133e+00 1.905534e-01
* time: 3.1617050170898438
8 -7.702601e+00 2.213332e-01
* time: 3.1663858890533447
9 -7.740570e+00 9.966843e-02
* time: 3.1712539196014404
10 -7.760411e+00 6.293916e-02
* time: 3.1761858463287354
11 -7.774335e+00 6.158389e-02
* time: 3.1810460090637207
12 -7.777152e+00 1.617801e-02
* time: 3.1869900226593018
13 -7.778288e+00 8.977572e-03
* time: 3.1955950260162354
14 -7.778440e+00 6.774409e-03
* time: 3.206866979598999
15 -7.778491e+00 2.288727e-03
* time: 3.2124810218811035
16 -7.778508e+00 1.530447e-03
* time: 3.216956853866577
17 -7.778513e+00 8.470686e-04
* time: 3.2212538719177246
18 -7.778515e+00 5.939354e-04
* time: 3.2257988452911377
19 -7.778515e+00 1.661675e-04
* time: 3.2306690216064453
20 -7.778515e+00 9.873053e-05
* time: 3.2353808879852295
21 -7.778515e+00 5.275342e-05
* time: 3.2396960258483887
22 -7.778515e+00 3.420774e-05
* time: 3.243713855743408
23 -7.778515e+00 2.606571e-05
* time: 3.2476019859313965
24 -7.778515e+00 1.714831e-05
* time: 3.252454996109009
25 -7.778515e+00 6.722832e-06
* time: 3.2593889236450195
26 -7.778515e+00 4.464600e-06
* time: 3.2640929222106934
27 -7.778515e+00 3.988220e-06
* time: 3.268265962600708
28 -7.778515e+00 1.114290e-06
* time: 3.272430896759033
29 -7.778515e+00 7.666545e-07
* time: 3.276880979537964
Testing scf_nlsolve_solver
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.774651452602 NaN 1.90e-01 3.5
2 -7.778384411551 -3.73e-03 3.06e-02 1.8
3 -7.778502973033 -1.19e-04 1.52e-03 1.0
4 -7.778514714275 -1.17e-05 7.25e-04 2.0
5 -7.778514917692 -2.03e-07 3.71e-04 1.0
6 -7.778514976371 -5.87e-08 2.02e-05 1.0
Testing scf_damping_solver
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.774691895291 NaN 1.90e-01 3.5
2 -7.776387116253 -1.70e-03 1.59e-01 1.2
3 -7.777141835819 -7.55e-04 1.32e-01 1.0
4 -7.777643265401 -5.01e-04 1.09e-01 1.0
5 -7.777962815979 -3.20e-04 9.01e-02 1.0
6 -7.778164558193 -2.02e-04 7.46e-02 1.0
7 -7.778293024910 -1.28e-04 6.18e-02 1.0
8 -7.778373871420 -8.08e-05 5.12e-02 1.0
9 -7.778425348733 -5.15e-05 4.25e-02 1.0
10 -7.778457807352 -3.25e-05 3.53e-02 1.0
11 -7.778478467443 -2.07e-05 2.93e-02 1.0
12 -7.778491554703 -1.31e-05 2.44e-02 1.0
13 -7.778499904637 -8.35e-06 2.03e-02 1.0
14 -7.778505228114 -5.32e-06 1.69e-02 1.0
15 -7.778508639921 -3.41e-06 1.40e-02 1.0
16 -7.778510831397 -2.19e-06 1.17e-02 1.0
17 -7.778512245134 -1.41e-06 9.73e-03 1.0
18 -7.778513161632 -9.16e-07 8.11e-03 1.0
19 -7.778513758378 -5.97e-07 6.76e-03 1.0
20 -7.778514150053 -3.92e-07 5.64e-03 1.0
21 -7.778514408268 -2.58e-07 4.71e-03 1.0
22 -7.778514580623 -1.72e-07 3.93e-03 1.0
23 -7.778514696067 -1.15e-07 3.28e-03 1.0
24 -7.778514774858 -7.88e-08 2.74e-03 1.0
25 -7.778514828672 -5.38e-08 2.29e-03 1.0
Testing scf_anderson_solver
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.774849856058 NaN 1.90e-01 3.5
2 -7.778369869949 -3.52e-03 3.06e-02 1.5
3 -7.778497628848 -1.28e-04 1.53e-03 1.0
4 -7.778514587759 -1.70e-05 8.74e-04 2.2
5 -7.778514875207 -2.87e-07 5.09e-04 1.0
6 -7.778514975380 -1.00e-07 1.01e-05 1.0
7 -7.778514969947 5.43e-09 3.39e-06 2.2
Testing scf_CROP_solver
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.774705785181 NaN 1.90e-01 3.5
2 -7.778385755724 -3.68e-03 3.03e-02 2.0
3 -7.778503264302 -1.18e-04 1.49e-03 1.0
4 -7.778514681061 -1.14e-05 6.79e-04 2.0
5 -7.778514931421 -2.50e-07 2.91e-04 1.0
6 -7.778514973428 -4.20e-08 2.54e-05 1.2
Testing KerkerMixing(0.8, 0.8)
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.774817399495 NaN 1.90e-01 3.5
2 -7.777927652469 -3.11e-03 5.64e-02 1.2
3 -7.778478712134 -5.51e-04 5.97e-03 1.0
4 -7.778512693590 -3.40e-05 1.30e-03 2.0
5 -7.778514947740 -2.25e-06 2.61e-04 1.8
6 -7.778514968178 -2.04e-08 6.18e-05 1.2
Testing SimpleMixing(0.8)
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.774843012008 NaN 1.90e-01 3.5
2 -7.778367942937 -3.52e-03 3.06e-02 1.5
3 -7.778498194621 -1.30e-04 1.52e-03 1.0
4 -7.778514641795 -1.64e-05 8.43e-04 2.0
5 -7.778514888188 -2.46e-07 4.78e-04 1.0
6 -7.778514975887 -8.77e-08 2.09e-05 1.0
Testing SimpleMixing(0.5)
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.774709092661 NaN 1.90e-01 3.5
2 -7.777875466569 -3.17e-03 8.98e-02 1.2
3 -7.778435113887 -5.60e-04 7.75e-03 1.0
4 -7.778507355040 -7.22e-05 3.22e-03 1.5
5 -7.778514534019 -7.18e-06 1.07e-03 1.8
6 -7.778514928731 -3.95e-07 4.29e-04 1.0
7 -7.778514977013 -4.83e-08 4.55e-05 1.2
Testing DielectricMixing(0.8, 0.8, 12)
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.774759469053 NaN 1.90e-01 3.8
2 -7.777962632990 -3.20e-03 5.59e-02 1.2
3 -7.778479504824 -5.17e-04 5.74e-03 1.0
4 -7.778512423800 -3.29e-05 1.67e-03 1.8
5 -7.778514921364 -2.50e-06 2.73e-04 1.5
6 -7.778514962845 -4.15e-08 9.82e-05 1.5
Testing HybridMixing(0.8, 1.0, 0.8, identity, true, false)
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.774697054210 NaN 1.90e-01 3.5
2 -7.778379878215 -3.68e-03 3.05e-02 1.8
3 -7.778501971930 -1.22e-04 1.51e-03 1.0
4 -7.778514689272 -1.27e-05 7.65e-04 2.5
5 -7.778514907531 -2.18e-07 4.04e-04 1.0
6 -7.778514975845 -6.83e-08 1.73e-05 1.0
Testing HybridMixing(0.8, 1.0, 0.8, identity, false, false)
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.774807285094 NaN 1.90e-01 3.5
2 -7.778371058662 -3.56e-03 3.06e-02 1.5
3 -7.778499088989 -1.28e-04 1.53e-03 1.0
4 -7.778514655917 -1.56e-05 8.11e-04 2.0
5 -7.778514907177 -2.51e-07 4.26e-04 1.0
6 -7.778514976270 -6.91e-08 9.40e-06 1.0
n Free energy Eₙ-Eₙ₋₁ ρout-ρin Magnet Diag
--- --------------- --------- -------- ------ ----
1 -16.66394198652 NaN 3.41e-01 2.706 4.5
2 -16.66998802480 -6.05e-03 6.17e-02 2.540 2.3
3 -16.67053828711 -5.50e-04 2.37e-02 2.527 1.5
4 -16.67086287501 -3.25e-04 2.21e-03 2.512 1.4
5 -16.67087129066 -8.42e-06 4.86e-04 2.515 2.6
6 -16.67087162674 -3.36e-07 3.80e-04 2.518 2.3
7 -16.67087177696 -1.50e-07 2.67e-04 2.520 1.5
8 -16.67087180021 -2.33e-08 1.10e-05 2.520 1.0
9 -16.67087180069 -4.84e-10 4.49e-06 2.520 3.2
n Free energy Eₙ-Eₙ₋₁ ρout-ρin Magnet Diag
--- --------------- --------- -------- ------ ----
1 -28.67887361735 NaN 8.24e-01 0.338 5.0
2 -29.19226762473 -5.13e-01 6.02e-01 1.163 4.0
3 -29.48526476065 -2.93e-01 1.39e-01 1.575 3.0
4 -29.50384671635 -1.86e-02 3.73e-02 1.907 2.0
5 -29.50410533864 -2.59e-04 3.43e-02 1.989 2.0
6 -29.50487498163 -7.70e-04 1.16e-02 1.994 1.5
7 -29.50508217972 -2.07e-04 2.35e-03 1.993 2.0
8 -29.50509217819 -1.00e-05 8.47e-04 1.993 2.0
9 -29.50509289849 -7.20e-07 2.20e-04 1.992 2.0
10 -29.50509295266 -5.42e-08 9.66e-05 1.992 1.5
11 -29.50509296839 -1.57e-08 3.51e-05 1.992 2.0
12 -29.50509296909 -6.98e-10 1.15e-05 1.992 1.0
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.862535290709 NaN 1.93e-01 3.8
2 -7.867178091935 -4.64e-03 2.96e-02 2.0
3 -7.867257999656 -7.99e-05 2.59e-03 1.0
4 -7.867265574226 -7.57e-06 6.09e-04 1.9
5 -7.867265801979 -2.28e-07 1.39e-04 1.1
6 -7.867265831425 -2.94e-08 2.35e-05 1.8
7 -7.867265832373 -9.48e-10 5.32e-06 1.6
8 -7.867265832404 -3.08e-11 6.45e-07 1.4
9 -7.867265832405 -1.29e-12 1.62e-07 2.1
10 -7.867265832405 -2.66e-14 4.21e-08 1.8
11 -7.867265832405 -1.78e-15 4.79e-09 1.0
12 -7.867265832405 0.00e+00 2.70e-09 2.2
13 -7.867265832405 0.00e+00 5.66e-10 1.0
14 -7.867265832405 -8.88e-16 1.51e-10 2.0
15 -7.867265832405 8.88e-16 5.35e-11 1.5
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.862828363444 NaN 1.94e-01 4.5
2 -7.867183137595 -4.35e-03 2.89e-02 2.0
3 -7.867258403259 -7.53e-05 2.55e-03 1.0
4 -7.867265282301 -6.88e-06 5.64e-04 2.0
5 -7.867265819987 -5.38e-07 9.64e-05 2.0
6 -7.867265832070 -1.21e-08 1.57e-05 1.5
7 -7.867265832394 -3.24e-10 2.83e-06 2.0
8 -7.867265832405 -1.06e-11 3.63e-07 2.0
9 -7.867265832405 -3.16e-13 5.03e-08 2.0
10 -7.867265832405 -3.55e-15 5.92e-09 1.5
11 -7.867265832405 2.66e-15 2.28e-09 2.0
12 -7.867265832405 -8.88e-16 2.78e-10 2.0
13 -7.867265832405 0.00e+00 7.78e-11 1.5
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.889245582220 NaN 1.87e-01 3.9
2 -7.893563371526 -4.32e-03 2.89e-02 2.0
3 -7.893658195432 -9.48e-05 2.50e-03 1.0
4 -7.893670726903 -1.25e-05 6.90e-04 2.0
5 -7.893671064077 -3.37e-07 1.78e-04 1.2
6 -7.893671113951 -4.99e-08 3.59e-05 1.5
7 -7.893671115906 -1.96e-09 4.62e-06 1.8
8 -7.893671115929 -2.25e-11 7.91e-07 1.5
9 -7.893671115930 -8.54e-13 1.07e-07 2.2
10 -7.893671115930 -3.02e-14 2.48e-08 1.9
11 -7.893671115930 0.00e+00 5.19e-09 1.6
12 -7.893671115930 1.78e-15 5.95e-10 1.4
13 -7.893671115930 -1.78e-15 1.90e-10 2.1
14 -7.893671115930 0.00e+00 3.95e-11 1.1
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.889401915798 NaN 1.87e-01 4.0
2 -7.893557036607 -4.16e-03 2.85e-02 2.0
3 -7.893657578246 -1.01e-04 2.52e-03 1.0
4 -7.893670763642 -1.32e-05 7.77e-04 2.0
5 -7.893671068370 -3.05e-07 2.24e-04 1.0
6 -7.893671114786 -4.64e-08 1.09e-05 1.7
7 -7.893671115921 -1.13e-09 2.95e-06 1.7
8 -7.893671115929 -8.42e-12 3.06e-07 1.7
9 -7.893671115930 -4.24e-13 4.54e-08 2.0
10 -7.893671115930 -5.33e-15 7.44e-09 1.7
11 -7.893671115930 -8.88e-16 1.78e-09 2.0
12 -7.893671115930 2.66e-15 1.90e-10 2.0
13 -7.893671115930 -2.66e-15 2.94e-11 1.7
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.775782072880 NaN 2.17e-01 4.4
2 -7.782589870340 -6.81e-03 3.07e-02 2.0
3 -7.782694721305 -1.05e-04 2.72e-03 1.0
4 -7.782707198806 -1.25e-05 7.98e-04 2.1
5 -7.782707531018 -3.32e-07 1.92e-04 1.1
6 -7.782707593575 -6.26e-08 4.27e-05 1.5
7 -7.782707596249 -2.67e-09 1.09e-05 1.9
8 -7.782707596407 -1.59e-10 3.55e-06 1.2
9 -7.782707596429 -2.11e-11 3.25e-07 1.1
10 -7.782707596429 -5.61e-13 1.26e-07 2.1
11 -7.782707596429 -2.49e-14 1.34e-08 1.1
12 -7.782707596429 0.00e+00 6.06e-09 2.2
13 -7.782707596429 3.55e-15 9.54e-10 1.1
14 -7.782707596429 -3.55e-15 3.08e-10 1.9
15 -7.782707596429 1.78e-15 5.62e-11 1.1
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.776208406399 NaN 2.16e-01 4.7
2 -7.782611177088 -6.40e-03 3.08e-02 2.0
3 -7.782697071755 -8.59e-05 2.72e-03 1.0
4 -7.782707235970 -1.02e-05 7.12e-04 2.3
5 -7.782707550643 -3.15e-07 1.16e-04 1.0
6 -7.782707595819 -4.52e-08 2.30e-05 2.3
7 -7.782707596331 -5.12e-10 7.84e-06 1.3
8 -7.782707596426 -9.51e-11 1.12e-06 2.3
9 -7.782707596429 -2.95e-12 2.80e-07 1.7
10 -7.782707596429 -1.10e-13 5.18e-08 2.3
11 -7.782707596429 -4.44e-15 1.09e-08 2.0
12 -7.782707596429 1.78e-15 1.76e-09 2.3
13 -7.782707596429 -1.78e-15 1.95e-10 1.3
14 -7.782707596429 0.00e+00 5.28e-11 2.3
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.840929499714 NaN 1.97e-01 3.1
2 -7.845913968307 -4.98e-03 2.96e-02 2.0
3 -7.846013961449 -1.00e-04 2.53e-03 1.0
4 -7.846024735648 -1.08e-05 7.46e-04 1.9
5 -7.846024981739 -2.46e-07 2.36e-04 1.2
6 -7.846025048235 -6.65e-08 5.62e-05 1.1
7 -7.846025052154 -3.92e-09 5.19e-06 1.7
8 -7.846025052293 -1.39e-10 2.27e-06 1.9
9 -7.846025052297 -4.20e-12 1.34e-06 1.9
10 -7.846025052300 -2.63e-12 8.64e-08 1.0
11 -7.846025052300 -8.79e-14 4.66e-08 2.6
12 -7.846025052300 -1.78e-15 2.07e-08 1.0
13 -7.846025052300 1.78e-15 1.66e-09 1.0
14 -7.846025052300 -2.66e-15 5.91e-10 2.3
15 -7.846025052300 3.55e-15 1.87e-10 1.0
16 -7.846025052300 -1.78e-15 3.20e-11 1.6
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.840951199721 NaN 1.97e-01 3.8
2 -7.845935365168 -4.98e-03 2.91e-02 2.0
3 -7.846016332380 -8.10e-05 2.56e-03 1.0
4 -7.846024670270 -8.34e-06 5.99e-04 2.1
5 -7.846025028898 -3.59e-07 1.47e-04 1.8
6 -7.846025050607 -2.17e-08 2.69e-05 1.1
7 -7.846025052250 -1.64e-09 5.76e-06 1.9
8 -7.846025052298 -4.80e-11 1.04e-06 1.6
9 -7.846025052300 -1.91e-12 2.05e-07 1.8
10 -7.846025052300 -6.57e-14 2.98e-08 1.9
11 -7.846025052300 -2.66e-15 5.57e-09 1.9
12 -7.846025052300 0.00e+00 7.39e-10 1.5
13 -7.846025052300 0.00e+00 9.99e-11 2.0
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.884089917856 NaN 1.84e-01 3.4
2 -7.888020666645 -3.93e-03 2.80e-02 1.9
3 -7.888122090384 -1.01e-04 2.56e-03 1.0
4 -7.888136051887 -1.40e-05 7.69e-04 2.0
5 -7.888136417738 -3.66e-07 2.36e-04 1.2
6 -7.888136471361 -5.36e-08 2.54e-05 1.3
7 -7.888136473907 -2.55e-09 7.90e-06 2.1
8 -7.888136473947 -3.99e-11 1.76e-06 1.1
9 -7.888136473949 -2.64e-12 3.10e-07 1.6
10 -7.888136473950 -1.30e-13 6.50e-08 1.9
11 -7.888136473950 0.00e+00 1.63e-08 1.6
12 -7.888136473950 -3.55e-15 2.62e-09 1.3
13 -7.888136473950 8.88e-16 4.41e-10 1.9
14 -7.888136473950 -8.88e-16 1.07e-10 1.6
15 -7.888136473950 0.00e+00 1.67e-11 1.3
n Energy Eₙ-Eₙ₋₁ ρout-ρin Diag
--- --------------- --------- -------- ----
1 -7.883559993245 NaN 1.84e-01 3.6
2 -7.888041226319 -4.48e-03 2.80e-02 2.0
3 -7.888126931308 -8.57e-05 2.69e-03 1.0
4 -7.888136065494 -9.13e-06 5.98e-04 2.0
5 -7.888136454192 -3.89e-07 1.10e-04 1.6
6 -7.888136473618 -1.94e-08 1.05e-05 1.8
7 -7.888136473944 -3.27e-10 2.33e-06 2.1
8 -7.888136473949 -4.87e-12 2.32e-07 1.4
9 -7.888136473950 -2.24e-13 5.53e-08 2.2
10 -7.888136473950 8.88e-16 7.28e-09 1.2
11 -7.888136473950 2.66e-15 1.84e-09 2.0
12 -7.888136473950 -1.78e-15 1.88e-10 1.7
13 -7.888136473950 1.78e-15 3.75e-11 2.1
┌ Warning: Mismatch in number of electrons
│ sum_ρ = 1.5669897487127218 + 0.0im
│ sum_occupation = 1.566989730710252
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/densities.jl:24
Running diag_full with PreconditionerTPA ...
Running diag_full with PreconditionerNone ...
Running lobpcg_hyper with PreconditionerTPA ...
┌ Warning: Package DFTK does not have IntervalArithmetic in its dependencies:
│ - If you have DFTK checked out for development and have
│ added IntervalArithmetic as a dependency but haven't updated your primary
│ environment's manifest file, try `Pkg.resolve()`.
│ - Otherwise you may need to report an issue with DFTK
└ Loading IntervalArithmetic into DFTK from project dependency, future warnings for DFTK are suppressed.
┌ Warning: One kpoint has a high minimum occupation 0.34920103472067443. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
┌ Warning: One kpoint has a high minimum occupation 0.053115800127212065. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
┌ Warning: One kpoint has a high minimum occupation 0.003895162766473538. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
┌ Warning: One kpoint has a high minimum occupation 1.6097873284178599. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
┌ Warning: One kpoint has a high minimum occupation 1.2881133172673591. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
┌ Warning: One kpoint has a high minimum occupation 1.1701326374514067. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
┌ Warning: One kpoint has a high minimum occupation 2.000004308007781. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
┌ Warning: One kpoint has a high minimum occupation 1.9570571694336647. You should probably increase the number of bands.
└ @ DFTK ~/.julia/packages/DFTK/uOmJE/src/occupation.jl:78
┌ Warning: One kpoint has a high minimum occupation 1.7619297174676132. You should probably increase the number of bands.