Package evaluation to test AiidaDFTK on Julia 1.12.4 (0f21d93eaa*) started at 2026-01-27T07:00:26.641 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Activating project at `~/.julia/environments/v1.12` Set-up completed after 7.2s ################################################################################ # Installation # Installing AiidaDFTK... Resolving package versions... Updating `~/.julia/environments/v1.12/Project.toml` [26386dbc] + AiidaDFTK v0.2.1 Updating `~/.julia/environments/v1.12/Manifest.toml` [47edcb42] + ADTypes v1.21.0 [621f4979] + AbstractFFTs v1.5.0 [7d9f7c33] + Accessors v0.1.43 [79e6a3ab] + Adapt v4.4.0 [26386dbc] + AiidaDFTK v0.2.1 [66dad0bd] + AliasTables v1.1.3 [4fba245c] + ArrayInterface v7.22.0 [a963bdd2] + AtomsBase v0.5.2 [a3e0e189] + AtomsCalculators v0.2.3 [13072b0f] + AxisAlgorithms v1.1.0 [ada6cbde] + Bravais v0.2.5 [23470ee3] + Brillouin v0.5.31 [d360d2e6] + ChainRulesCore v1.26.0 [38540f10] + CommonSolve v0.2.6 [bbf7d656] + CommonSubexpressions v0.3.1 [f70d9fcc] + CommonWorldInvalidations v1.0.0 [34da2185] + Compat v4.18.1 [b0b7db55] + ComponentArrays v0.15.31 [a33af91c] + CompositionsBase v0.1.2 [187b0558] + ConstructionBase v1.6.0 ⌅ [80545937] + CrystallographyCore v0.3.3 [acf6eb54] + DFTK v0.7.20 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + DataStructures v0.19.3 [6bd331d2] + DftFunctionals v0.3.1 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [a0c0ee7d] + DifferentiationInterface v0.7.15 [c3f9d41a] + DirectQhull v0.2.1 [ffbed154] + DocStringExtensions v0.9.5 [4e289a0a] + EnumX v1.0.6 [e2ba6199] + ExprTools v0.1.10 [8f5d6c58] + EzXML v1.2.3 [7a1cc6ca] + FFTW v1.10.0 [5789e2e9] + FileIO v1.17.1 [1a297f60] + FillArrays v1.16.0 [6a86dc24] + FiniteDiff v2.29.0 [f6369f11] + ForwardDiff v1.3.1 [d9f16b24] + Functors v0.5.2 [46192b85] + GPUArraysCore v0.2.0 [076d061b] + HashArrayMappedTries v0.2.0 [615f187c] + IfElse v0.1.1 [a98d9a8b] + Interpolations v0.16.2 [3587e190] + InverseFunctions v0.1.17 [92d709cd] + IrrationalConstants v0.2.6 [c8e1da08] + IterTools v1.10.0 ⌅ [033835bb] + JLD2 v0.5.15 [692b3bcd] + JLLWrappers v1.7.1 [0f8b85d8] + JSON3 v1.14.3 [0b1a1467] + KrylovKit v0.10.2 [66e17ffc] + Libxc v0.3.20 ⌃ [d3d80556] + LineSearches v7.5.1 [7a12625a] + LinearMaps v3.11.4 [2ab3a3ac] + LogExpFunctions v0.3.29 [e6f89c97] + LoggingExtras v1.2.0 [da04e1cc] + MPI v0.20.23 [3da0fdf6] + MPIPreferences v0.1.11 [1914dd2f] + MacroTools v0.5.16 [e1d29d7a] + Missings v1.2.0 ⌅ [d41bc354] + NLSolversBase v7.10.0 [77ba4419] + NaNMath v1.1.3 [6fe1bfb0] + OffsetArrays v1.17.0 ⌅ [429524aa] + Optim v1.13.3 [bac558e1] + OrderedCollections v1.8.1 [65ce6f38] + PackageExtensionCompat v1.0.2 [69de0a69] + Parsers v2.8.3 [7b2266bf] + PeriodicTable v1.2.1 [eebad327] + PkgVersion v0.3.3 [f27b6e38] + Polynomials v4.1.0 [85a6dd25] + PositiveFactorizations v0.2.4 [aea7be01] + PrecompileTools v1.3.3 [21216c6a] + Preferences v1.5.1 [5751a51d] + PseudoPotentialData v0.2.4 ⌅ [cb339c56] + PseudoPotentialIO v0.1.1 [43287f4e] + PtrArrays v1.3.0 [c84ed2f1] + Ratios v0.4.5 [3cdcf5f2] + RecipesBase v1.3.4 [189a3867] + Reexport v1.2.2 [ae029012] + Requires v1.3.1 [f2b01f46] + Roots v2.2.10 [431bcebd] + SciMLPublic v1.0.1 [7e506255] + ScopedValues v1.5.0 [efcf1570] + Setfield v1.1.2 [a2af1166] + SortingAlgorithms v1.2.2 [276daf66] + SpecialFunctions v2.6.1 [f761d5c5] + Spglib v1.0.1 [aedffcd0] + Static v1.3.1 [0d7ed370] + StaticArrayInterface v1.8.0 [90137ffa] + StaticArrays v1.9.16 [1e83bf80] + StaticArraysCore v1.4.4 [10745b16] + Statistics v1.11.1 [82ae8749] + StatsAPI v1.8.0 [2913bbd2] + StatsBase v0.34.10 [6ec83bb0] + StructEquality v2.1.0 [856f2bd8] + StructTypes v1.11.0 [a759f4b9] + TimerOutputs v0.5.29 [3bb67fe8] + TranscodingStreams v0.11.3 [1986cc42] + Unitful v1.27.0 [a7773ee8] + UnitfulAtomic v1.0.0 [409d34a3] + VectorInterface v0.5.0 [efce3f68] + WoodburyMatrices v1.1.0 [4ee394cb] + CUDA_Driver_jll v13.1.0+2 [76a88914] + CUDA_Runtime_jll v0.20.1+0 [f5851436] + FFTW_jll v3.3.11+0 ⌃ [e33a78d0] + Hwloc_jll v2.12.1+0 [1d5cc7b8] + IntelOpenMP_jll v2025.2.0+0 [94ce4f54] + Libiconv_jll v1.18.0+0 [25af9330] + Libxc_GPU_jll v7.0.0+2 [a56a6d9d] + Libxc_jll v7.0.0+2 [856f044c] + MKL_jll v2025.2.0+0 [7cb0a576] + MPICH_jll v4.3.2+0 [f1f71cc9] + MPItrampoline_jll v5.5.4+0 [9237b28f] + MicrosoftMPI_jll v10.1.4+3 [fe0851c0] + OpenMPI_jll v5.0.9+0 [efe28fd5] + OpenSpecFun_jll v0.5.6+0 ⌅ [784f63db] + Qhull_jll v8.0.1004+0 [02c8fc9c] + XML2_jll v2.15.1+0 [1317d2d5] + oneTBB_jll v2022.0.0+1 [ac4a9f1e] + spglib_jll v2.7.0+0 [0dad84c5] + ArgTools v1.1.2 [56f22d72] + Artifacts v1.11.0 [2a0f44e3] + Base64 v1.11.0 [ade2ca70] + Dates v1.11.0 [8ba89e20] + Distributed v1.11.0 [f43a241f] + Downloads v1.7.0 [7b1f6079] + FileWatching v1.11.0 [9fa8497b] + Future v1.11.0 [b77e0a4c] + InteractiveUtils v1.11.0 [ac6e5ff7] + JuliaSyntaxHighlighting v1.12.0 [4af54fe1] + LazyArtifacts v1.11.0 [b27032c2] + LibCURL v0.6.4 [76f85450] + LibGit2 v1.11.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.12.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.3.0 [44cfe95a] + Pkg v1.12.1 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v0.7.0 [9e88b42a] + Serialization v1.11.0 [1a1011a3] + SharedArrays v1.11.0 [6462fe0b] + Sockets v1.11.0 [2f01184e] + SparseArrays v1.12.0 [f489334b] + StyledStrings v1.11.0 [fa267f1f] + TOML v1.0.3 [a4e569a6] + Tar v1.10.0 [8dfed614] + Test v1.11.0 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.3.0+1 [deac9b47] + LibCURL_jll v8.15.0+0 [e37daf67] + LibGit2_jll v1.9.0+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.11.4 [4536629a] + OpenBLAS_jll v0.3.29+0 [05823500] + OpenLibm_jll v0.8.7+0 [458c3c95] + OpenSSL_jll v3.5.4+0 [bea87d4a] + SuiteSparse_jll v7.8.3+2 [83775a58] + Zlib_jll v1.3.1+2 [8e850b90] + libblastrampoline_jll v5.15.0+0 [8e850ede] + nghttp2_jll v1.64.0+1 [3f19e933] + p7zip_jll v17.7.0+0 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` Installation completed after 17.01s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompiling packages... 7433.2 ms ✓ Libxc_GPU_jll 1242.2 ms ✓ PseudoPotentialIO 9925.3 ms ✓ Libxc 564632.1 ms ✓ DFTK 41362.6 ms ✓ DFTK → DFTKJSON3Ext 106063.9 ms ✓ DFTK → DFTKJLD2Ext 223971.2 ms ✓ AiidaDFTK 7 dependencies successfully precompiled in 959 seconds. 216 already precompiled. 1 dependency had output during precompilation: ┌ AiidaDFTK │ Julia Version 1.12.4 │ Commit 0f21d93eaa* (2026-01-26 12:41 UTC) │ Platform Info: │ OS: Linux (x86_64-linux-gnu) │ CPU: 128 × AMD EPYC 7502 32-Core Processor │ WORD_SIZE: 64 │ LLVM: libLLVM-18.1.7 (ORCJIT, znver2) │ GC: Built with stock GC │ Threads: 1 default, 0 interactive, 1 GC (on 1 virtual cores) │ Environment: │ JULIA_CPU_THREADS = 1 │ JULIA_NUM_PRECOMPILE_TASKS = 1 │ JULIA_PKG_PRECOMPILE_AUTO = 0 │ JULIA_PKGEVAL = true │ JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: │ JULIA_NUM_THREADS = 1 │ JULIA_LOAD_PATH = /tmp/jl_3qVjWw/Project.toml:/home/pkgeval/.julia/environments/v1.12/Project.toml:/opt/julia/share/julia/stdlib/v1.12 │ │ DFTK Version 0.7.20 │ Julia Version 1.12.4 │ libxc Version 7.0.0 │ FFTW.jl provider fftw v3.3.10 │ │ BLAS.get_config() │ LinearAlgebra.BLAS.LBTConfig │ Libraries: │ └ [ILP64] libopenblas64_.so │ │ MPI.versioninfo() │ MPIPreferences: │ binary: MPICH_jll │ abi: MPICH │ │ Package versions │ MPI.jl: 0.20.23 │ MPIPreferences.jl: 0.1.11 │ MPICH_jll: 4.3.2+0 │ │ Library information: │ libmpi: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so │ libmpi dlpath: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so │ MPI version: 4.1.0 │ Library version: │ MPICH Version: 4.3.1 │ MPICH Release date: Fri Jun 20 09:24:41 AM CDT 2025 │ MPICH ABI: 17:1:5 │ MPICH Device: ch3:nemesis │ MPICH configure: --build=x86_64-linux-musl --disable-dependency-tracking --disable-doc --enable-fast=ndebug,O3 --enable-static=no --host=x86_64-linux-gnu --prefix=/workspace/destdir --with-device=ch3 --with-hwloc=/workspace/destdir │ MPICH CC: cc -DNDEBUG -DNVALGRIND -O3 │ MPICH CXX: c++ -DNDEBUG -DNVALGRIND -O3 │ MPICH F77: gfortran -O3 │ MPICH FC: gfortran -O3 │ MPICH features: │ │ MPI launcher: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec │ MPI launcher path: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec │ │ │ │ PlaneWaveBasis discretization: │ architecture : DFTK.CPU() │ num. mpi processes : 1 │ num. julia threads : 1 │ num. DFTK threads : 1 │ num. blas threads : 1 │ num. fft threads : 1 │ │ Ecut : 10.0 Ha │ fft_size : (24, 24, 24), 13824 total points │ kgrid : MonkhorstPack([2, 2, 2]) │ num. red. kpoints : 8 │ num. irred. kpoints : 3 │ │ Estimated memory usage (per MPI process): │ nonlocal projectors : 193KiB │ single ψ : 154KiB │ single ρ : 108KiB │ peak memory (SCF) : 2.06MiB │ │ Discretized Model(lda_x+lda_c_pw, 3D): │ lattice (in Bohr) : [0 , 5.13155 , 5.13155 ] │ [5.13155 , 0 , 5.13155 ] │ [5.13155 , 5.13155 , 0 ] │ unit cell volume : 270.26 Bohr³ │ │ atoms : Si₂ │ atom potentials : ElementPsp(:Si, "hgh/lda/si-q4") │ ElementPsp(:Si, "hgh/lda/si-q4") │ │ num. electrons : 8 │ spin polarization : none │ temperature : 0.001 Ha │ smearing : DFTK.Smearing.Gaussian() │ │ terms : Kinetic() │ DFTK.AtomicLocal() │ DFTK.AtomicNonlocal() │ DFTK.Ewald(nothing) │ DFTK.PspCorrection() │ Hartree() │ Xc(lda_x, lda_c_pw) │ DFTK.Entropy() │ n Energy log10(ΔE) log10(Δρ) α Diag Δtime │ --- --------------- --------- --------- ---- ---- ------ │ 1 -7.825320871939 -0.64 0.80 8.0 34.4s │ 2 -7.830787278582 -2.26 -1.09 0.80 1.0 35.6s │ 3 -7.832311098421 -2.82 -1.62 0.80 3.7 1.48s │ 4 -7.832580107659 -3.57 -1.85 0.80 1.0 385ms │ 5 -7.832608505924 -4.55 -2.39 0.80 1.0 440ms │ ────────────────────────────────────────────────────────────────────────────────────────────── │ Time Allocations │ ─────────────────────── ──────────────────────── │ Tot / % measured: 143s / 61.1% 3.43GiB / 50.6% │ │ Section ncalls time %tot avg alloc %tot avg │ ────────────────────────────────────────────────────────────────────────────────────────────── │ self_consistent_field 1 72.7s 83.2% 72.7s 1.40GiB 80.7% 1.40GiB │ save_scfres 5 22.5s 25.7% 4.49s 455MiB 25.6% 91.0MiB │ LOBPCG 15 13.4s 15.3% 892ms 52.1MiB 2.9% 3.47MiB │ DftHamiltonian multiplication 59 3.16s 3.6% 53.6ms 10.3MiB 0.6% 178KiB │ local 519 1.10s 1.3% 2.12ms 274KiB 0.0% 541B │ nonlocal 59 987ms 1.1% 16.7ms 1.39MiB 0.1% 24.1KiB │ Update residuals 59 828ms 0.9% 14.0ms 3.79MiB 0.2% 65.7KiB │ preconditioning 59 244ms 0.3% 4.14ms 175KiB 0.0% 2.97KiB │ ortho! X vs Y 73 59.4ms 0.1% 813μs 4.30MiB 0.2% 60.3KiB │ ortho! 151 18.3ms 0.0% 121μs 1.58MiB 0.1% 10.7KiB │ rayleigh_ritz 44 17.8ms 0.0% 406μs 1.80MiB 0.1% 41.8KiB │ ortho! 15 3.11ms 0.0% 208μs 177KiB 0.0% 11.8KiB │ energy_hamiltonian 6 9.55s 10.9% 1.59s 25.1MiB 1.4% 4.18MiB │ ene_ops 6 6.84s 7.8% 1.14s 18.5MiB 1.0% 3.08MiB │ ene_ops: xc 6 2.13s 2.4% 356ms 7.70MiB 0.4% 1.28MiB │ ene_ops: hartree 6 300ms 0.3% 49.9ms 6.52MiB 0.4% 1.09MiB │ ene_ops: kinetic 6 153ms 0.2% 25.5ms 88.3KiB 0.0% 14.7KiB │ ene_ops: local 6 18.3ms 0.0% 3.05ms 1.28MiB 0.1% 219KiB │ ene_ops: nonlocal 6 1.65ms 0.0% 276μs 127KiB 0.0% 21.2KiB │ energy 5 1.69s 1.9% 339ms 13.4MiB 0.8% 2.68MiB │ ene_ops: nonlocal 5 223ms 0.3% 44.7ms 322KiB 0.0% 64.3KiB │ ene_ops: hartree 5 102ms 0.1% 20.5ms 5.73MiB 0.3% 1.15MiB │ ene_ops: kinetic 5 78.7ms 0.1% 15.7ms 99.5KiB 0.0% 19.9KiB │ ene_ops: xc 5 55.9ms 0.1% 11.2ms 5.39MiB 0.3% 1.08MiB │ ene_ops: local 5 12.5ms 0.0% 2.50ms 1.07MiB 0.1% 219KiB │ KerkerDosMixing 5 1.31s 1.5% 263ms 68.5MiB 3.9% 13.7MiB │ KerkerMixing 5 1.02s 1.2% 205ms 60.4MiB 3.4% 12.1MiB │ enforce_real! 5 11.3ms 0.0% 2.27ms 2.19KiB 0.0% 448B │ Anderson acceleration 4 963ms 1.1% 241ms 3.36MiB 0.2% 860KiB │ compute_density 5 952ms 1.1% 190ms 7.69MiB 0.4% 1.54MiB │ symmetrize_ρ 5 636ms 0.7% 127ms 5.90MiB 0.3% 1.18MiB │ ortho_qr 3 1.43ms 0.0% 477μs 444KiB 0.0% 148KiB │ PlaneWaveBasis 1 8.09s 9.3% 8.09s 145MiB 8.1% 145MiB │ Instantiation AtomicNonlocal 1 2.10s 2.4% 2.10s 117MiB 6.6% 117MiB │ Instantiation Ewald 1 1.10s 1.3% 1.10s 760KiB 0.0% 760KiB │ precomp: Ewald 1 872ms 1.0% 872ms 616KiB 0.0% 616KiB │ Instantiation AtomicLocal 1 969ms 1.1% 969ms 4.24MiB 0.2% 4.24MiB │ enforce_real! 1 2.31ms 0.0% 2.31ms 432B 0.0% 432B │ Instantiation Xc 1 956ms 1.1% 956ms 765KiB 0.0% 765KiB │ Instantiation PspCorrection 1 350ms 0.4% 350ms 12.6MiB 0.7% 12.6MiB │ Instantiation Hartree 1 343ms 0.4% 343ms 510KiB 0.0% 510KiB │ enforce_real! 1 2.08ms 0.0% 2.08ms 448B 0.0% 448B │ Instantiation Kinetic 1 180ms 0.2% 180ms 189KiB 0.0% 189KiB │ build_kpoints 1 4.70ms 0.0% 4.70ms 1.16MiB 0.1% 1.16MiB │ Instantiation Entropy 1 30.7μs 0.0% 30.7μs 208B 0.0% 208B │ _check_kpoint_reduction 1 30.6μs 0.0% 30.6μs 16.0B 0.0% 16.0B │ save_scfres 2 5.59s 6.4% 2.80s 187MiB 10.5% 93.5MiB │ symmetry_operations 1 979ms 1.1% 979ms 11.4MiB 0.6% 11.4MiB │ _check_symmetries 1 337μs 0.0% 337μs 49.5KiB 0.0% 49.5KiB │ enforce_real! 1 2.22ms 0.0% 2.22ms 432B 0.0% 432B │ ────────────────────────────────────────────────────────────────────────────────────────────── └ Precompilation completed after 992.48s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_pWWIAX/Project.toml` [26386dbc] AiidaDFTK v0.2.1 [a963bdd2] AtomsBase v0.5.2 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.20 [ffbed154] DocStringExtensions v0.9.5 [f67ccb44] HDF5 v0.17.2 ⌅ [033835bb] JLD2 v0.5.15 [0f8b85d8] JSON3 v1.14.3 [e6f89c97] LoggingExtras v1.2.0 [da04e1cc] MPI v0.20.23 [aea7be01] PrecompileTools v1.3.3 [90137ffa] StaticArrays v1.9.16 [a759f4b9] TimerOutputs v0.5.29 [1986cc42] Unitful v1.27.0 [a7773ee8] UnitfulAtomic v1.0.0 [ade2ca70] Dates v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [37e2e46d] LinearAlgebra v1.12.0 [56ddb016] Logging v1.11.0 [44cfe95a] Pkg v1.12.1 [8dfed614] Test v1.11.0 Status `/tmp/jl_pWWIAX/Manifest.toml` [47edcb42] ADTypes v1.21.0 [621f4979] AbstractFFTs v1.5.0 [7d9f7c33] Accessors v0.1.43 [79e6a3ab] Adapt v4.4.0 [26386dbc] AiidaDFTK v0.2.1 [66dad0bd] AliasTables v1.1.3 [4fba245c] ArrayInterface v7.22.0 [a963bdd2] AtomsBase v0.5.2 [ed7c10db] AtomsBaseTesting v0.4.0 [a3e0e189] AtomsCalculators v0.2.3 [13072b0f] AxisAlgorithms v1.1.0 [ada6cbde] Bravais v0.2.5 [23470ee3] Brillouin v0.5.31 [d360d2e6] ChainRulesCore v1.26.0 [38540f10] CommonSolve v0.2.6 [bbf7d656] CommonSubexpressions v0.3.1 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.18.1 [b0b7db55] ComponentArrays v0.15.31 [a33af91c] CompositionsBase v0.1.2 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Those with ⌃ may be upgradable, but those with ⌅ are restricted by compatibility constraints from upgrading. Testing Running tests... Precompiling packages... 10538.4 ms ✓ AtomsBaseTesting 1 dependency successfully precompiled in 11 seconds. 23 already precompiled. ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/pseudo/load_psp.jl:92 ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/pseudo/load_psp.jl:92 ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/pseudo/load_psp.jl:92 ┌ Warning: Negative ρcore detected: -0.00013506632351955683 └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/terms/xc.jl:39 Precompiling packages... 1537.6 ms ✓ libaec_jll 1223.6 ms ✓ MicrosoftMPI_jll 4942.4 ms ✓ OpenMPI_jll 4805.9 ms ✓ MPItrampoline_jll 6252.8 ms ✓ HDF5_jll 19494.2 ms ✓ HDF5 6 dependencies successfully precompiled in 39 seconds. 36 already precompiled. Precompiling packages... 6839.3 ms ✓ HDF5 → MPIExt 1 dependency successfully precompiled in 7 seconds. 48 already precompiled. ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/Rg7zS/src/AiidaDFTK.jl:220 [ Info: Imports succeeded -- This indicates that AiidaDFTK was installed correctly and that the MPI environment is likely correct. [ Info: Package version matches requirements -- Expected AiidaDFTK version ∈ *. Actual: 0.2.1. Julia Version 1.12.4 Commit 0f21d93eaa* (2026-01-26 12:41 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-18.1.7 (ORCJIT, znver2) GC: Built with stock GC Threads: 1 default, 0 interactive, 1 GC (on 1 virtual cores) Environment: JULIA_CPU_THREADS = 1 JULIA_NUM_PRECOMPILE_TASKS = 1 JULIA_PKG_PRECOMPILE_AUTO = 0 JULIA_PKGEVAL = true JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: JULIA_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_pWWIAX DFTK Version 0.7.20 Julia Version 1.12.4 libxc Version 7.0.0 FFTW.jl provider fftw v3.3.10 BLAS.get_config() LinearAlgebra.BLAS.LBTConfig Libraries: └ [ILP64] libopenblas64_.so MPI.versioninfo() MPIPreferences: binary: MPICH_jll abi: MPICH Package versions MPI.jl: 0.20.23 MPIPreferences.jl: 0.1.11 MPICH_jll: 4.3.2+0 Library information: libmpi: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so MPI version: 4.1.0 Library version: MPICH Version: 4.3.1 MPICH Release date: Fri Jun 20 09:24:41 AM CDT 2025 MPICH ABI: 17:1:5 MPICH Device: ch3:nemesis MPICH configure: --build=x86_64-linux-musl --disable-dependency-tracking --disable-doc --enable-fast=ndebug,O3 --enable-static=no --host=x86_64-linux-gnu --prefix=/workspace/destdir --with-device=ch3 --with-hwloc=/workspace/destdir MPICH CC: cc -DNDEBUG -DNVALGRIND -O3 MPICH CXX: c++ -DNDEBUG -DNVALGRIND -O3 MPICH F77: gfortran -O3 MPICH FC: gfortran -O3 MPICH features: MPI launcher: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec MPI launcher path: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec ┌ Info: Threading setup: │ Threads.nthreads() = 1 │ n_DFTK = 1 │ n_fft = 1 └ n_blas = 1 ┌ Warning: Negative ρcore detected: -0.005873882966626308 └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/terms/xc.jl:39 PlaneWaveBasis discretization: architecture : DFTK.CPU() num. mpi processes : 1 num. julia threads : 1 num. DFTK threads : 1 num. blas threads : 1 num. fft threads : 1 Ecut : 10.0 Ha fft_size : (15, 15, 15), 3375 total points kgrid : MonkhorstPack([2, 2, 2]) num. red. kpoints : 8 num. irred. kpoints : 3 Estimated memory usage (per MPI process): nonlocal projectors : 228KiB single ψ : 152KiB single ρ : 52.7KiB peak memory (SCF) : 1.29MiB Discretized Model(gga_x_pbe+gga_c_pbe, 3D): lattice (in Bohr) : [-2.71176 , 2.71176 , 2.71176 ] [2.71176 , -2.71176 , 2.71176 ] [2.71176 , 2.71176 , -2.71176 ] unit cell volume : 79.765 Bohr³ atoms : Fe atom potentials : ElementPsp(:Fe, "../Fe.upf") num. electrons : 16 spin polarization : collinear temperature : 0.001 Ha smearing : DFTK.Smearing.Gaussian() terms : Kinetic() AtomicLocal() AtomicNonlocal() Ewald(nothing) PspCorrection() Hartree() Xc(gga_x_pbe, gga_c_pbe) Entropy() n Energy log10(ΔE) log10(Δρ) Magnet |Magn| α Diag Δtime --- --------------- --------- --------- ------ ------ ---- ---- ------ 1 -115.5027403260 0.21 1.250 1.250 0.80 5.5 98.7s 2 -116.7713326735 0.10 -0.16 1.500 1.500 0.80 2.0 74.7s 3 -117.1161352179 -0.46 -0.58 1.500 1.504 0.80 2.7 2.77s 4 -117.1406494655 -1.61 -0.82 1.500 1.502 0.80 2.0 329ms 5 -117.1538299401 -1.88 -1.18 1.500 1.500 0.80 2.0 95.8ms 6 -117.1560382360 -2.66 -1.49 1.500 1.502 0.80 1.7 948ms 7 -117.1560927112 -4.26 -1.96 1.500 1.500 0.80 1.0 73.3ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 227s / 85.1% 1.08GiB / 74.1% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 178s 92.4% 178s 754MiB 92.0% 754MiB save_scfres 7 51.3s 26.6% 7.33s 58.4MiB 7.1% 8.35MiB energy_hamiltonian 8 40.5s 21.0% 5.07s 229MiB 27.9% 28.6MiB ene_ops 8 35.0s 18.1% 4.37s 224MiB 27.4% 28.1MiB ene_ops: xc 8 12.3s 6.4% 1.54s 208MiB 25.4% 26.0MiB ene_ops: hartree 8 683ms 0.4% 85.3ms 2.28MiB 0.3% 292KiB ene_ops: kinetic 8 264ms 0.1% 33.0ms 178KiB 0.0% 22.3KiB ene_ops: nonlocal 8 2.13ms 0.0% 266μs 673KiB 0.1% 84.1KiB ene_ops: local 8 1.24ms 0.0% 154μs 460KiB 0.1% 57.5KiB LOBPCG 42 30.0s 15.5% 715ms 54.4MiB 6.6% 1.30MiB DftHamiltonian multiplication 143 5.58s 2.9% 39.0ms 10.5MiB 1.3% 75.5KiB nonlocal 143 1.93s 1.0% 13.5ms 2.71MiB 0.3% 19.4KiB local 1.61k 707ms 0.4% 440μs 487KiB 0.1% 310B Update residuals 143 2.40s 1.2% 16.8ms 3.62MiB 0.4% 25.9KiB preconditioning 143 704ms 0.4% 4.92ms 210KiB 0.0% 1.47KiB rayleigh_ritz 101 34.2ms 0.0% 338μs 5.99MiB 0.7% 60.8KiB ortho! X vs Y 160 29.8ms 0.0% 186μs 8.34MiB 1.0% 53.3KiB ortho! 342 16.1ms 0.0% 47.0μs 5.06MiB 0.6% 15.2KiB ortho! 42 2.85ms 0.0% 67.9μs 619KiB 0.1% 14.7KiB energy 7 6.97s 3.6% 995ms 45.1MiB 5.5% 6.44MiB ene_ops: nonlocal 7 1.52s 0.8% 217ms 867KiB 0.1% 124KiB ene_ops: xc 7 1.13s 0.6% 162ms 33.4MiB 4.1% 4.77MiB ene_ops: kinetic 7 23.6ms 0.0% 3.37ms 144KiB 0.0% 20.6KiB ene_ops: hartree 7 2.59ms 0.0% 370μs 1.86MiB 0.2% 272KiB ene_ops: local 7 928μs 0.0% 133μs 403KiB 0.0% 57.5KiB KerkerDosMixing 7 3.24s 1.7% 463ms 42.9MiB 5.2% 6.13MiB KerkerMixing 7 2.48s 1.3% 354ms 42.4MiB 5.2% 6.06MiB enforce_real! 14 1.79ms 0.0% 128μs 5.91KiB 0.0% 432B Anderson acceleration 6 2.50s 1.3% 416ms 3.49MiB 0.4% 596KiB compute_density 7 885ms 0.5% 126ms 5.24MiB 0.6% 767KiB symmetrize_ρ 7 129ms 0.1% 18.4ms 4.08MiB 0.5% 596KiB ortho_qr 12 2.20ms 0.0% 183μs 670KiB 0.1% 55.8KiB compute_forces 1 9.17s 4.7% 9.17s 60.0MiB 7.3% 60.0MiB forces: local 1 104ms 0.1% 104ms 506KiB 0.1% 506KiB forces: xc 1 18.3ms 0.0% 18.3ms 5.18MiB 0.6% 5.18MiB forces: nonlocal 1 5.81ms 0.0% 5.81ms 1.59MiB 0.2% 1.59MiB save_scfres 2 5.53s 2.9% 2.76s 2.64MiB 0.3% 1.32MiB PlaneWaveBasis 1 57.5ms 0.0% 57.5ms 3.31MiB 0.4% 3.31MiB Instantiation AtomicLocal 1 13.1ms 0.0% 13.1ms 482KiB 0.1% 482KiB enforce_real! 1 126μs 0.0% 126μs 384B 0.0% 384B Instantiation Xc 1 8.16ms 0.0% 8.16ms 574KiB 0.1% 574KiB enforce_real! 1 149μs 0.0% 149μs 384B 0.0% 384B Instantiation AtomicNonlocal 1 4.68ms 0.0% 4.68ms 1.02MiB 0.1% 1.02MiB Instantiation Ewald 1 917μs 0.0% 917μs 4.81KiB 0.0% 4.81KiB precomp: Ewald 1 855μs 0.0% 855μs 2.84KiB 0.0% 2.84KiB build_kpoints 1 256μs 0.0% 256μs 296KiB 0.0% 296KiB Instantiation Hartree 1 254μs 0.0% 254μs 55.3KiB 0.0% 55.3KiB enforce_real! 1 125μs 0.0% 125μs 432B 0.0% 432B Instantiation Kinetic 1 68.6μs 0.0% 68.6μs 43.8KiB 0.0% 43.8KiB Instantiation PspCorrection 1 62.9μs 0.0% 62.9μs 1.50KiB 0.0% 1.50KiB _check_kpoint_reduction 1 29.9μs 0.0% 29.9μs 0.00B 0.0% 0.00B Instantiation Entropy 1 9.65μs 0.0% 9.65μs 192B 0.0% 192B symmetry_operations 1 7.02ms 0.0% 7.02ms 84.2KiB 0.0% 84.2KiB _check_symmetries 1 134μs 0.0% 134μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 237μs 0.0% 119μs 768B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. ┌ Warning: Negative ρcore detected: -0.005873882966626308 └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/terms/xc.jl:39 ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/Rg7zS/src/AiidaDFTK.jl:220 [ Info: Imports succeeded -- This indicates that AiidaDFTK was installed correctly and that the MPI environment is likely correct. [ Info: Package version matches requirements -- Expected AiidaDFTK version ∈ *. Actual: 0.2.1. Julia Version 1.12.4 Commit 0f21d93eaa* (2026-01-26 12:41 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-18.1.7 (ORCJIT, znver2) GC: Built with stock GC Threads: 1 default, 0 interactive, 1 GC (on 1 virtual cores) Environment: JULIA_CPU_THREADS = 1 JULIA_NUM_PRECOMPILE_TASKS = 1 JULIA_PKG_PRECOMPILE_AUTO = 0 JULIA_PKGEVAL = true JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: JULIA_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_pWWIAX DFTK Version 0.7.20 Julia Version 1.12.4 libxc Version 7.0.0 FFTW.jl provider fftw v3.3.10 BLAS.get_config() LinearAlgebra.BLAS.LBTConfig Libraries: └ [ILP64] libopenblas64_.so MPI.versioninfo() MPIPreferences: binary: MPICH_jll abi: MPICH Package versions MPI.jl: 0.20.23 MPIPreferences.jl: 0.1.11 MPICH_jll: 4.3.2+0 Library information: libmpi: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so MPI version: 4.1.0 Library version: MPICH Version: 4.3.1 MPICH Release date: Fri Jun 20 09:24:41 AM CDT 2025 MPICH ABI: 17:1:5 MPICH Device: ch3:nemesis MPICH configure: --build=x86_64-linux-musl --disable-dependency-tracking --disable-doc --enable-fast=ndebug,O3 --enable-static=no --host=x86_64-linux-gnu --prefix=/workspace/destdir --with-device=ch3 --with-hwloc=/workspace/destdir MPICH CC: cc -DNDEBUG -DNVALGRIND -O3 MPICH CXX: c++ -DNDEBUG -DNVALGRIND -O3 MPICH F77: gfortran -O3 MPICH FC: gfortran -O3 MPICH features: MPI launcher: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec MPI launcher path: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec ┌ Info: Threading setup: │ Threads.nthreads() = 1 │ n_DFTK = 1 │ n_fft = 1 └ n_blas = 1 ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/pseudo/load_psp.jl:92 PlaneWaveBasis discretization: architecture : DFTK.CPU() num. mpi processes : 1 num. julia threads : 1 num. DFTK threads : 1 num. blas threads : 1 num. fft threads : 1 Ecut : 10.0 Ha fft_size : (24, 24, 24), 13824 total points kgrid : MonkhorstPack([2, 2, 2]) num. red. kpoints : 8 num. irred. kpoints : 3 Estimated memory usage (per MPI process): nonlocal projectors : 193KiB single ψ : 154KiB single ρ : 108KiB peak memory (SCF) : 2.06MiB Discretized Model(lda_x+lda_c_pw, 3D): lattice (in Bohr) : [0 , 5.13155 , 5.13155 ] [5.13155 , 0 , 5.13155 ] [5.13155 , 5.13155 , 0 ] unit cell volume : 270.26 Bohr³ atoms : Si₂ atom potentials : ElementPsp(:Si, "hgh/lda/si-q4") ElementPsp(:Si, "hgh/lda/si-q4") num. electrons : 8 spin polarization : none temperature : 0.001 Ha smearing : DFTK.Smearing.Gaussian() terms : Kinetic() AtomicLocal() AtomicNonlocal() Ewald(nothing) PspCorrection() Hartree() Xc(lda_x, lda_c_pw) Entropy() n Energy log10(ΔE) log10(Δρ) α Diag Δtime --- --------------- --------- --------- ---- ---- ------ 1 -7.825320809781 -0.64 0.80 8.3 5.51s 2 -7.830778435049 -2.26 -1.09 0.80 1.0 2.37s 3 -7.832313915618 -2.81 -1.62 0.80 3.3 319ms 4 -7.832588904865 -3.56 -1.90 0.80 1.0 291ms 5 -7.832608737221 -4.70 -2.39 0.80 1.7 128ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 114s / 95.3% 3.20GiB / 97.0% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 97.3s 89.5% 97.3s 3.00GiB 96.5% 3.00GiB energy 1 29.5s 27.2% 29.5s 895MiB 28.2% 895MiB ene_ops: xc 1 5.49s 5.0% 5.49s 205MiB 6.4% 205MiB ene_ops: nonlocal 1 2.41s 2.2% 2.41s 107MiB 3.4% 107MiB ene_ops: kinetic 1 1.69s 1.6% 1.69s 52.9MiB 1.7% 52.9MiB ene_ops: hartree 1 887ms 0.8% 887ms 39.2MiB 1.2% 39.2MiB ene_ops: local 1 1.16ms 0.0% 1.16ms 1.49MiB 0.0% 1.49MiB Instantiation AtomicNonlocal 1 6.66s 6.1% 6.66s 257MiB 8.1% 257MiB Instantiation AtomicLocal 1 6.36s 5.8% 6.36s 189MiB 6.0% 189MiB enforce_real! 1 968μs 0.0% 968μs 384B 0.0% 384B Instantiation Ewald 1 5.49s 5.0% 5.49s 188MiB 5.9% 188MiB precomp: Ewald 1 3.30s 3.0% 3.30s 59.0MiB 1.9% 59.0MiB Instantiation Xc 1 4.59s 4.2% 4.59s 190MiB 6.0% 190MiB compute_density 1 3.53s 3.2% 3.53s 116MiB 3.6% 116MiB symmetrize_ρ 1 2.36s 2.2% 2.36s 68.6MiB 2.2% 68.6MiB Instantiation Hartree 1 1.47s 1.4% 1.47s 68.8MiB 2.2% 68.8MiB enforce_real! 1 595μs 0.0% 595μs 432B 0.0% 432B Instantiation Kinetic 1 871ms 0.8% 871ms 31.0MiB 1.0% 31.0MiB Instantiation PspCorrection 1 592ms 0.5% 592ms 16.4MiB 0.5% 16.4MiB build_kpoints 1 3.37ms 0.0% 3.37ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 202μs 0.0% 202μs 8.62KiB 0.0% 8.62KiB _check_kpoint_reduction 1 24.2μs 0.0% 24.2μs 0.00B 0.0% 0.00B self_consistent_field 1 8.72s 8.0% 8.72s 94.9MiB 3.0% 94.9MiB energy_hamiltonian 6 5.44s 5.0% 907ms 20.4MiB 0.6% 3.39MiB ene_ops 6 5.37s 4.9% 895ms 15.1MiB 0.5% 2.52MiB ene_ops: xc 6 3.76s 3.5% 627ms 6.98MiB 0.2% 1.16MiB ene_ops: hartree 6 8.44ms 0.0% 1.41ms 6.36MiB 0.2% 1.06MiB ene_ops: local 6 1.97ms 0.0% 329μs 1.28MiB 0.0% 219KiB ene_ops: kinetic 6 868μs 0.0% 145μs 58.9KiB 0.0% 9.82KiB ene_ops: nonlocal 6 867μs 0.0% 144μs 125KiB 0.0% 20.8KiB energy 5 1.60s 1.5% 320ms 12.2MiB 0.4% 2.45MiB ene_ops: xc 5 27.4ms 0.0% 5.49ms 5.39MiB 0.2% 1.08MiB ene_ops: hartree 5 5.48ms 0.0% 1.10ms 5.30MiB 0.2% 1.06MiB ene_ops: local 5 1.43ms 0.0% 286μs 1.07MiB 0.0% 219KiB ene_ops: nonlocal 5 924μs 0.0% 185μs 125KiB 0.0% 24.9KiB ene_ops: kinetic 5 844μs 0.0% 169μs 50.7KiB 0.0% 10.1KiB save_scfres 5 1.08s 1.0% 216ms 2.07MiB 0.1% 424KiB LOBPCG 15 437ms 0.4% 29.2ms 32.1MiB 1.0% 2.14MiB DftHamiltonian multiplication 61 358ms 0.3% 5.87ms 7.52MiB 0.2% 126KiB local 526 342ms 0.3% 650μs 107KiB 0.0% 208B nonlocal 61 5.47ms 0.0% 89.6μs 335KiB 0.0% 5.48KiB ortho! X vs Y 77 21.3ms 0.0% 276μs 4.18MiB 0.1% 55.6KiB ortho! 160 9.73ms 0.0% 60.8μs 1.48MiB 0.0% 9.49KiB Update residuals 61 17.3ms 0.0% 284μs 3.35MiB 0.1% 56.2KiB rayleigh_ritz 46 14.7ms 0.0% 321μs 1.77MiB 0.1% 39.4KiB preconditioning 61 3.83ms 0.0% 62.8μs 19.6KiB 0.0% 329B ortho! 15 1.68ms 0.0% 112μs 168KiB 0.0% 11.2KiB compute_density 5 121ms 0.1% 24.3ms 7.47MiB 0.2% 1.49MiB symmetrize_ρ 5 93.1ms 0.1% 18.6ms 5.83MiB 0.2% 1.17MiB KerkerDosMixing 5 20.6ms 0.0% 4.12ms 9.42MiB 0.3% 1.88MiB KerkerMixing 5 19.5ms 0.0% 3.91ms 8.99MiB 0.3% 1.80MiB enforce_real! 5 2.68ms 0.0% 535μs 2.11KiB 0.0% 432B Anderson acceleration 4 4.72ms 0.0% 1.18ms 2.65MiB 0.1% 678KiB ortho_qr 3 974μs 0.0% 325μs 443KiB 0.0% 148KiB save_scfres 2 2.44s 2.2% 1.22s 9.38MiB 0.3% 4.69MiB PlaneWaveBasis 1 261ms 0.2% 261ms 6.42MiB 0.2% 6.42MiB Instantiation AtomicLocal 1 4.84ms 0.0% 4.84ms 2.11MiB 0.1% 2.11MiB enforce_real! 1 508μs 0.0% 508μs 384B 0.0% 384B Instantiation Ewald 1 1.95ms 0.0% 1.95ms 3.70KiB 0.0% 3.70KiB precomp: Ewald 1 1.93ms 0.0% 1.93ms 2.22KiB 0.0% 2.22KiB Instantiation AtomicNonlocal 1 1.49ms 0.0% 1.49ms 740KiB 0.0% 740KiB Instantiation Hartree 1 913μs 0.0% 913μs 218KiB 0.0% 218KiB enforce_real! 1 537μs 0.0% 537μs 432B 0.0% 432B build_kpoints 1 857μs 0.0% 857μs 1.16MiB 0.0% 1.16MiB Instantiation Xc 1 139μs 0.0% 139μs 2.22KiB 0.0% 2.22KiB Instantiation PspCorrection 1 58.3μs 0.0% 58.3μs 1.28KiB 0.0% 1.28KiB Instantiation Kinetic 1 53.8μs 0.0% 53.8μs 69.4KiB 0.0% 69.4KiB _check_kpoint_reduction 1 18.2μs 0.0% 18.2μs 0.00B 0.0% 0.00B Instantiation Entropy 1 2.02μs 0.0% 2.02μs 0.00B 0.0% 0.00B symmetry_operations 1 15.0ms 0.0% 15.0ms 75.7KiB 0.0% 75.7KiB _check_symmetries 1 171μs 0.0% 171μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 478μs 0.0% 478μs 384B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 10m17.3s Testing AiidaDFTK tests passed Testing completed after 719.23s PkgEval succeeded after 1759.18s