Package evaluation to test SIRIUS on Julia 1.14.0-DEV.1299 (6d6224db99*) started at 2025-11-27T16:45:02.406 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 9.63s ################################################################################ # Installation # Installing SIRIUS... Resolving package versions... Installed libaec_jll ──────────── v1.1.4+0 Installed MPICH_jll ───────────── v4.3.2+0 Installed PkgVersion ──────────── v0.3.3 Installed pugixml_jll ─────────── v1.15.0+0 Installed MicrosoftMPI_jll ────── v10.1.4+3 Installed spglib_jll ──────────── v2.6.0+0 Installed COSTA_jll ───────────── v2.2.2+0 Installed MPI ─────────────────── v0.20.23 Installed Xorg_libpciaccess_jll ─ v0.18.1+0 Installed Fmt_jll ─────────────── v11.1.1+0 Installed Libxc_jll ───────────── v7.0.0+2 Installed SpFFT_jll ───────────── v1.1.1+0 Installed Requires ────────────── v1.3.1 Installed JSON3 ───────────────── v1.14.3 Installed PrecompileTools ─────── v1.3.3 Installed OpenBLAS32_jll ──────── v0.3.29+0 Installed OpenMPI_jll ─────────── v4.1.8+1 Installed HDF5_jll ────────────── v1.14.3+3 Installed XML2_jll ────────────── v2.13.9+0 Installed Hwloc_jll ───────────── v2.12.2+0 Installed Parsers ─────────────── v2.8.3 Installed SIRIUS_jll ──────────── v7.9.0+0 Installed MPIPreferences ──────── v0.1.11 Installed GSL_jll ─────────────── v2.7.2+0 Installed Libiconv_jll ────────── v1.18.0+0 Installed FFTW_jll ────────────── v3.3.11+0 Installed JLLWrappers ─────────── v1.7.1 Installed Preferences ─────────── v1.5.0 Installed LLVMOpenMP_jll ──────── v18.1.8+0 Installed MPItrampoline_jll ───── v5.5.4+0 Installed StructTypes ─────────── v1.11.0 Installed spla_jll ────────────── v1.6.1+0 Installed DocStringExtensions ─── v0.9.5 Installed OpenBLAS32 ──────────── v0.1.0 Installed SIRIUS ──────────────── v0.1.0 Installing 19 artifacts Installed artifact pugixml 110.8 KiB Installed artifact Fmt 208.4 KiB Installed artifact FFTW 2.2 MiB Installed artifact SpFFT 123.5 KiB Installed artifact Hwloc 3.5 MiB Installed artifact Libiconv 1.9 MiB Installed artifact GSL 4.4 MiB Installed artifact SIRIUS 3.3 MiB Installed artifact LLVMOpenMP 661.6 KiB Installed artifact Xorg_libpciaccess 24.8 KiB Installed artifact spla 132.0 KiB Installed artifact libaec 49.6 KiB Installed artifact HDF5 5.3 MiB Installed artifact XML2 2.5 MiB Installed artifact COSTA 164.8 KiB Installed artifact spglib 267.1 KiB Installed artifact MPICH 3.3 MiB Installed artifact OpenBLAS32 10.0 MiB Installed artifact Libxc 7.0 MiB Updating `~/.julia/environments/v1.14/Project.toml` [3581e6f0] + SIRIUS v0.1.0 Updating `~/.julia/environments/v1.14/Manifest.toml` [ffbed154] + DocStringExtensions v0.9.5 [692b3bcd] + JLLWrappers v1.7.1 [0f8b85d8] + JSON3 v1.14.3 [da04e1cc] + MPI v0.20.23 [3da0fdf6] + MPIPreferences v0.1.11 [51095b67] + OpenBLAS32 v0.1.0 [69de0a69] + Parsers v2.8.3 [eebad327] + PkgVersion v0.3.3 [aea7be01] + PrecompileTools v1.3.3 [21216c6a] + Preferences v1.5.0 [ae029012] + Requires v1.3.1 [3581e6f0] + SIRIUS v0.1.0 [856f2bd8] + StructTypes v1.11.0 [5f6e5a8a] + COSTA_jll v2.2.2+0 [f5851436] + FFTW_jll v3.3.11+0 [5dc1e892] + Fmt_jll v11.1.1+0 ⌅ [1b77fbbe] + GSL_jll v2.7.2+0 ⌅ [0234f1f7] + HDF5_jll v1.14.3+3 [e33a78d0] + Hwloc_jll v2.12.2+0 [1d63c593] + LLVMOpenMP_jll v18.1.8+0 [94ce4f54] + Libiconv_jll v1.18.0+0 [a56a6d9d] + Libxc_jll v7.0.0+2 [7cb0a576] + MPICH_jll v4.3.2+0 [f1f71cc9] + MPItrampoline_jll v5.5.4+0 [9237b28f] + MicrosoftMPI_jll v10.1.4+3 [656ef2d0] + OpenBLAS32_jll v0.3.29+0 ⌅ [fe0851c0] + OpenMPI_jll v4.1.8+1 [6b659922] + SIRIUS_jll v7.9.0+0 [8be71ea8] + SpFFT_jll v1.1.1+0 ⌅ [02c8fc9c] + XML2_jll v2.13.9+0 [a65dc6b1] + Xorg_libpciaccess_jll v0.18.1+0 [477f73a3] + libaec_jll v1.1.4+0 [ef860afa] + pugixml_jll v1.15.0+0 [ac4a9f1e] + spglib_jll v2.6.0+0 [c0b6e1fa] + spla_jll v1.6.1+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 [ac6e5ff7] + JuliaSyntaxHighlighting v1.12.0 [4af54fe1] + LazyArtifacts v1.11.0 [b27032c2] + LibCURL v1.0.0 [76f85450] + LibGit2 v1.11.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.13.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.3.0 [44cfe95a] + Pkg v1.13.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v1.0.0 [9e88b42a] + Serialization v1.11.0 [6462fe0b] + Sockets v1.11.0 [f489334b] + StyledStrings v1.13.0 [fa267f1f] + TOML v1.0.3 [a4e569a6] + Tar v1.10.0 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.3.0+1 [deac9b47] + LibCURL_jll v8.17.0+0 [e37daf67] + LibGit2_jll v1.9.1+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.11.4 [4536629a] + OpenBLAS_jll v0.3.29+0 [458c3c95] + OpenSSL_jll v3.5.4+0 [efcefdf7] + PCRE2_jll v10.47.0+0 [83775a58] + Zlib_jll v1.3.1+2 [3161d3a3] + Zstd_jll v1.5.7+1 [8e850b90] + libblastrampoline_jll v5.15.0+0 [8e850ede] + nghttp2_jll v1.68.0+1 [3f19e933] + p7zip_jll v17.7.0+0 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. To see why use `status --outdated -m` Installation completed after 19.55s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling packages... WARNING: Imported binding Operations.project_rel_path was undeclared at import time during import to TestEnv. 4466.9 ms ✓ TestEnv 1 dependency successfully precompiled in 5 seconds. 27 already precompiled. 1 dependency had output during precompilation: ┌ TestEnv │ WARNING: Imported binding Operations.project_rel_path was undeclared at import time during import to TestEnv. └ ┌ Error: Failed to use TestEnv.jl; test dependencies will not be precompiled │ exception = │ UndefVarError: `project_rel_path` not defined in `TestEnv` │ Suggestion: this global was defined as `Pkg.Operations.project_rel_path` but not assigned a value. │ Stacktrace: │ [1] get_test_dir(ctx::Pkg.Types.Context, pkgspec::PackageSpec) │ @ TestEnv ~/.julia/packages/TestEnv/i9lgt/src/julia-1.11/common.jl:75 │ [2] test_dir_has_project_file │ @ ~/.julia/packages/TestEnv/i9lgt/src/julia-1.11/common.jl:52 [inlined] │ [3] maybe_gen_project_override! │ @ ~/.julia/packages/TestEnv/i9lgt/src/julia-1.11/common.jl:83 [inlined] │ [4] activate(pkg::String; allow_reresolve::Bool) │ @ TestEnv ~/.julia/packages/TestEnv/i9lgt/src/julia-1.11/activate_set.jl:12 │ [5] activate(pkg::String) │ @ TestEnv ~/.julia/packages/TestEnv/i9lgt/src/julia-1.11/activate_set.jl:9 │ [6] top-level scope │ @ /PkgEval.jl/scripts/precompile.jl:24 │ [7] include(mod::Module, _path::String) │ @ Base ./Base.jl:309 │ [8] exec_options(opts::Base.JLOptions) │ @ Base ./client.jl:344 │ [9] _start() │ @ Base ./client.jl:577 └ @ Main /PkgEval.jl/scripts/precompile.jl:26 Precompiling package dependencies... Precompiling packages... 1176.9 ms ✓ Requires 1069.8 ms ✓ DocStringExtensions 1603.1 ms ✓ StructTypes 1118.6 ms ✓ Preferences 4349.9 ms ✓ PkgVersion 1062.5 ms ✓ JLLWrappers 1343.0 ms ✓ MPIPreferences 899.0 ms ✓ PrecompileTools 1374.3 ms ✓ GSL_jll 1331.1 ms ✓ pugixml_jll 1346.0 ms ✓ libaec_jll 1377.9 ms ✓ spglib_jll 1343.2 ms ✓ OpenBLAS32_jll 1359.4 ms ✓ Libxc_jll 1375.7 ms ✓ Xorg_libpciaccess_jll 1377.8 ms ✓ LLVMOpenMP_jll 1406.6 ms ✓ Fmt_jll 1413.8 ms ✓ Libiconv_jll 1402.2 ms ✓ FFTW_jll 1163.6 ms ✓ MicrosoftMPI_jll 4761.4 ms ✓ MPItrampoline_jll 4607.3 ms ✓ OpenMPI_jll 16696.5 ms ✓ Parsers 876.3 ms ✓ OpenBLAS32 1440.8 ms ✓ XML2_jll 14182.0 ms ✓ JSON3 2319.3 ms ✓ Hwloc_jll 5207.1 ms ✓ MPICH_jll 11252.7 ms ✓ MPI 6021.7 ms ✓ HDF5_jll 5310.6 ms ✓ COSTA_jll 6101.9 ms ✓ spla_jll 5673.7 ms ✓ SpFFT_jll 5338.1 ms ✓ SIRIUS_jll 6389.1 ms ✓ SIRIUS 35 dependencies successfully precompiled in 125 seconds. 31 already precompiled. Precompilation completed after 147.29s ################################################################################ # Testing # Testing SIRIUS Status `/tmp/jl_1YcQIw/Project.toml` [0f8b85d8] JSON3 v1.14.3 [da04e1cc] MPI v0.20.23 [51095b67] OpenBLAS32 v0.1.0 [3581e6f0] SIRIUS v0.1.0 [f8b46487] TestItemRunner v1.1.1 [6b659922] SIRIUS_jll v7.9.0+0 [8f399da3] Libdl v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_1YcQIw/Manifest.toml` [ffbed154] DocStringExtensions v0.9.5 [692b3bcd] JLLWrappers v1.7.1 [0f8b85d8] JSON3 v1.14.3 [da04e1cc] MPI v0.20.23 [3da0fdf6] MPIPreferences v0.1.11 [51095b67] OpenBLAS32 v0.1.0 [69de0a69] Parsers v2.8.3 [eebad327] PkgVersion v0.3.3 [aea7be01] PrecompileTools v1.3.3 [21216c6a] Preferences v1.5.0 [ae029012] Requires v1.3.1 [3581e6f0] SIRIUS v0.1.0 [856f2bd8] StructTypes v1.11.0 [f8b46487] TestItemRunner v1.1.1 [1c621080] TestItems v1.0.0 [5f6e5a8a] COSTA_jll v2.2.2+0 [f5851436] FFTW_jll v3.3.11+0 [5dc1e892] Fmt_jll v11.1.1+0 ⌅ [1b77fbbe] GSL_jll v2.7.2+0 ⌅ [0234f1f7] HDF5_jll v1.14.3+3 [e33a78d0] Hwloc_jll v2.12.2+0 [1d63c593] LLVMOpenMP_jll v18.1.8+0 [94ce4f54] Libiconv_jll v1.18.0+0 [a56a6d9d] Libxc_jll v7.0.0+2 [7cb0a576] MPICH_jll v4.3.2+0 [f1f71cc9] MPItrampoline_jll v5.5.4+0 [9237b28f] MicrosoftMPI_jll v10.1.4+3 [656ef2d0] OpenBLAS32_jll v0.3.29+0 ⌅ [fe0851c0] OpenMPI_jll v4.1.8+1 [6b659922] SIRIUS_jll v7.9.0+0 [8be71ea8] SpFFT_jll v1.1.1+0 ⌅ [02c8fc9c] XML2_jll v2.13.9+0 [a65dc6b1] Xorg_libpciaccess_jll v0.18.1+0 [477f73a3] libaec_jll v1.1.4+0 [ef860afa] pugixml_jll v1.15.0+0 [ac4a9f1e] spglib_jll v2.6.0+0 [c0b6e1fa] spla_jll v1.6.1+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 [b77e0a4c] InteractiveUtils v1.11.0 [ac6e5ff7] JuliaSyntaxHighlighting v1.12.0 [4af54fe1] LazyArtifacts v1.11.0 [b27032c2] LibCURL v1.0.0 [76f85450] LibGit2 v1.11.0 [8f399da3] Libdl v1.11.0 [37e2e46d] LinearAlgebra v1.13.0 [56ddb016] Logging v1.11.0 [d6f4376e] Markdown v1.11.0 [a63ad114] Mmap v1.11.0 [ca575930] NetworkOptions v1.3.0 [44cfe95a] Pkg v1.13.0 [de0858da] Printf v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v1.0.0 [9e88b42a] Serialization v1.11.0 [6462fe0b] Sockets v1.11.0 [f489334b] StyledStrings v1.13.0 [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 v8.17.0+0 [e37daf67] LibGit2_jll v1.9.1+0 [29816b5a] LibSSH2_jll v1.11.3+1 [14a3606d] MozillaCACerts_jll v2025.11.4 [4536629a] OpenBLAS_jll v0.3.29+0 [458c3c95] OpenSSL_jll v3.5.4+0 [efcefdf7] PCRE2_jll v10.47.0+0 [83775a58] Zlib_jll v1.3.1+2 [3161d3a3] Zstd_jll v1.5.7+1 [8e850b90] libblastrampoline_jll v5.15.0+0 [8e850ede] nghttp2_jll v1.68.0+1 [3f19e933] p7zip_jll v17.7.0+0 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. Testing Running tests... SIRIUS 7.9.0, git hash: 9c06388717b2a835a931cc5100cb5c450ee8e2f7 [info] SIRIUS version : 7.9.0 [info] git hash : 9c06388717b2a835a931cc5100cb5c450ee8e2f7 [info] git branch : tags/v7.9.0 [info] build time : 1970-01-01 00:00:00 [info] start time : Thu, 27 Nov 2025 16:50:06 [info] [info] number of MPI ranks : 1 [info] MPI grid : 1 1 [info] maximum number of OMP threads : 2 [info] number of MPI ranks per node : 1 [info] page size (Kb) : 4 [info] number of pages : 132044775 [info] total system memory (GB) : 503 [info] available memory (GB) : 298 [fft] FFT context for density and potential [fft] ===================================== [fft] comm size : 1 [fft] plane wave cutoff : 20 [fft] grid size : 48 50 50 total : 120000 [fft] grid limits : -23 24 -24 25 -24 25 [fft] number of G-vectors within the cutoff : 25357 [fft] local number of G-vectors : 25357 [fft] number of G-shells : 3644 [fft] [fft] FFT context for coarse grid [fft] ===================================== [fft] comm size : 1 [fft] plane wave cutoff : 12 [fft] grid size : 30 30 30 total : 27000 [fft] grid limits : -14 15 -14 15 -14 15 [fft] number of G-vectors within the cutoff : 5474 [fft] local number of G-vectors : 5474 [fft] number of G-shells : 858 [fft] [fft] [unit cell] lattice vectors [unit cell] a1 : 7.1151207030 0.0000000000 0.0000000000 [unit cell] a2 : 0.0000000000 7.2603272480 0.0000000000 [unit cell] a3 : 0.0000000000 0.0000000000 7.2603272480 [unit cell] reciprocal lattice vectors [unit cell] b1 : 0.8830750130 0.0000000000 0.0000000000 [unit cell] b2 : 0.0000000000 0.8654135127 0.0000000000 [unit cell] b3 : 0.0000000000 0.0000000000 0.8654135127 [unit cell] [unit cell] unit cell volume : 375.05474523 [a.u.^3] [unit cell] 1/sqrt(omega) : 0.05163601 [unit cell] MT volume : 0.00000000 ( 0.00%) [unit cell] IT volume : 375.05474523 (100.00%) [unit cell] [unit cell] number of atom types : 3 [unit cell] type id : 0 symbol : Sr mt_radius : 100.726995 num_atoms : 1 [unit cell] type id : 1 symbol : V mt_radius : 100.937931 num_atoms : 1 [unit cell] type id : 2 symbol : O mt_radius : 9.350000 num_atoms : 3 [unit cell] total number of atoms : 5 [unit cell] number of symmetry classes : 5 [unit cell] number of PAW atoms : 1 [unit cell] PAW atoms : 0 [unit cell] [unit cell] minimum bond length: 3.267147 [unit cell] [unit cell] total number of pseudo wave-functions: 30 [unit cell] [sym] space group number : 6 [sym] international symbol : Pm [sym] Hall symbol : P -2y [sym] space group transformation matrix : [sym] 1.0000 0.0000 0.0000 [sym] 0.0000 0.0000 -1.0000 [sym] 0.0000 1.0000 0.0000 [sym] space group origin shift : [sym] 0.0000 0.0000 0.0000 [sym] number of space group operations : 2 [sym] number of magnetic group operations : 2 [sym] metric tensor error: 0.0000e+00 [sym] rotation matrix error: 0.0000e+00 [atom type] label : Sr [atom type] -------------------------------------------------------------------------------- [atom type] symbol : Sr [atom type] name : [atom type] zn : 10 [atom type] mass : 0 [atom type] mt_radius : 100.727 [atom type] num_mt_points : 1221 [atom type] grid_origin : 2.39969e-05 [atom type] grid_name : external [atom type] [atom type] number of core electrons : 0 [atom type] number of valence electrons : 10 [atom type] [atom type] total number of radial functions : 6 [atom type] lmax of radial functions : 2 [atom type] max. number of radial functions : 2 [atom type] total number of basis functions : 18 [atom type] number of aw basis functions : 18 [atom type] number of lo basis functions : 0 [atom type] lmax_apw : -1 [atom type] lmax of beta-projectors : 2 [atom type] number of ps wavefunctions : 4 [atom type] charge augmentation : true [atom type] vloc is set : true [atom type] ps_rho_core is set : true [atom type] ps_rho_total is set : true [atom type] Hubbard correction : false [atom type] spin-orbit coupling : false [atom type] atomic wave-functions : {l: 0}, {l: 0}, {l: 1}, {l: 1} [atom type] [atom type] label : V [atom type] -------------------------------------------------------------------------------- [atom type] symbol : V [atom type] name : [atom type] zn : 13 [atom type] mass : 0 [atom type] mt_radius : 100.938 [atom type] num_mt_points : 1181 [atom type] grid_origin : 3.9647e-05 [atom type] grid_name : external [atom type] [atom type] number of core electrons : 0 [atom type] number of valence electrons : 13 [atom type] [atom type] total number of radial functions : 6 [atom type] lmax of radial functions : 2 [atom type] max. number of radial functions : 2 [atom type] total number of basis functions : 18 [atom type] number of aw basis functions : 18 [atom type] number of lo basis functions : 0 [atom type] lmax_apw : -1 [atom type] lmax of beta-projectors : 2 [atom type] number of ps wavefunctions : 4 [atom type] charge augmentation : true [atom type] vloc is set : true [atom type] ps_rho_core is set : true [atom type] ps_rho_total is set : true [atom type] Hubbard correction : false [atom type] spin-orbit coupling : false [atom type] atomic wave-functions : {l: 0}, {l: 0}, {l: 1}, {l: 2} [atom type] [atom type] label : O [atom type] -------------------------------------------------------------------------------- [atom type] symbol : O [atom type] name : [atom type] zn : 6 [atom type] mass : 0 [atom type] mt_radius : 9.35 [atom type] num_mt_points : 936 [atom type] grid_origin : 0 [atom type] grid_name : external [atom type] [atom type] number of core electrons : 0 [atom type] number of valence electrons : 6 [atom type] [atom type] total number of radial functions : 5 [atom type] lmax of radial functions : 2 [atom type] max. number of radial functions : 2 [atom type] total number of basis functions : 13 [atom type] number of aw basis functions : 13 [atom type] number of lo basis functions : 0 [atom type] lmax_apw : -1 [atom type] lmax of beta-projectors : 2 [atom type] number of ps wavefunctions : 2 [atom type] charge augmentation : false [atom type] vloc is set : true [atom type] ps_rho_core is set : true [atom type] ps_rho_total is set : true [atom type] Hubbard correction : false [atom type] spin-orbit coupling : false [atom type] atomic wave-functions : {l: 0}, {l: 1} [atom type] [info] total nuclear charge : 41 [info] number of core electrons : 0 [info] number of valence electrons : 41 [info] total number of electrons : 41 [info] extra charge : 0 [info] number of bands : 40 [info] number of spins : 1 [info] number of magnetic dimensions : 0 [info] number of spinor components : 1 [info] number of spinors per band index : 1 [info] total number of beta projectors : 75 [info] precision_wf : fp64 [info] precision_hs : fp64 [info] lmax_rf : 2 [info] smearing type : gaussian [info] smearing width : 0.025 [info] cyclic block size : 32 [info] |G+k| cutoff : 6 [info] use_symmetry : true [info] so_correction : false [info] standard eigen-value solver : LAPACK [info] generalized eigen-value solver : LAPACK [info] diagonalization method : davidson [info] number of steps : 20 [info] subspace size : 2 [info] early restart ratio : 0.5 [info] mixer : anderson [info] mixing beta : 0.95 [info] max_history : 8 [info] use_hartree : true [info] processing unit : CPU [info] [info] spglib version: 2.6.0 [info] HDF5 version: 1.14.3 [info] Libxc version: 7.0.0 [info] [info] XC functionals [info] ============== [info] 1) XC_GGA_X_PBE : Perdew, Burke & Ernzerhof [info] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (10.1103/PhysRevLett.77.3865) [info] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (10.1103/PhysRevLett.78.1396) [info] [info] 2) XC_GGA_C_PBE : Perdew, Burke & Ernzerhof [info] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (10.1103/PhysRevLett.77.3865) [info] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (10.1103/PhysRevLett.78.1396) [info] [info] [info] memory consumption [info] ================== [info] approximate number of G+k vectors : 1368 [info] approximate number of G vectors : 25333 [info] approximate number of coarse G vectors : 5472 [info] approximate size of wave-function objects for each k-point: 2 Mb, 2 Mb/rank [info] approximate memory consumption of Davidson solver: 9 Mb/rank [info] approximate memory consumption of charge density augmentation: 199 Mb/rank [info] approximate memory consumption of FFT transforms: 2 Mb/rank [print_info] [print_info] total number of k-points : 8 [print_info] -------------------------------------------------------------------------------- [print_info] [print_info] ik vk weight num_gkvec [print_info] -------------------------------------------------------------------------------- [print_info] 0 0.0000 0.0000 0.0000 0.125000 1357 [print_info] 1 0.5000 0.0000 0.0000 0.125000 1374 [print_info] 2 0.0000 0.5000 0.0000 0.125000 1390 [print_info] 3 0.5000 0.5000 0.0000 0.125000 1356 [print_info] 4 0.0000 0.0000 0.5000 0.125000 1390 [print_info] 5 0.5000 0.0000 0.5000 0.125000 1356 [print_info] 6 0.0000 0.5000 0.5000 0.125000 1356 [print_info] 7 0.5000 0.5000 0.5000 0.125000 1368 Warning in function "initial_density_pseudo" at /workspace/srcdir/SIRIUS/src/density/density.cpp:336 wrong initial charge density integral of the density : 40.9999886799 target number of electrons : 41 Charges and magnetic moments -------------------------------------------------------------------------------- total charge : 41.000000 [find] density_tol : 1e-10 [find] energy_tol : 1e-10 [find] iter_solver_tol (initial) : 0.01 [find] iter_solver_tol (target) : 1e-13 [find] num_dft_iter : 100[find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.20976648 [find] : -31.94095436 [find] : -32.08313098 [find] : 0.00000000 [find] : 68.60531810 [find] one-electron contribution : -44.07129379 (Ha), -88.14258759 (Ry) [find] hartree contribution : 34.30265905 [find] xc contribution : -32.08313098 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.83494536 [find] smearing (-TS) : -0.00968833 [find] SCF correction : 0.00000000 [find] Total energy : -252.01065270 (Ha), -504.02130540 (Ry) [find] Free energy (E-TS) : -252.02034103 (Ha), -504.04068207 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.50442404 [find] [find] iteration : 0, RMS : 2.270460458957e+00, energy difference : -2.520106526995e+02 [find] Hartree energy of density residual : 1.328661719181e-03 [find] bands are converged : true [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -10.47650407 [find] : -34.55495642 [find] : -34.15684685 [find] : 0.00000000 [find] : 136.92192907 [find] one-electron contribution : -112.04740084 (Ha), -224.09480168 (Ry) [find] hartree contribution : 68.46096453 [find] xc contribution : -34.15684685 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.81627136 [find] smearing (-TS) : -0.03491923 [find] SCF correction : 0.00000000 [find] Total energy : -287.88349613 (Ha), -575.76699227 (Ry) [find] Free energy (E-TS) : -287.91841536 (Ha), -575.83683072 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.44766120 [find] [find] iteration : 1, RMS : 6.045017030526e+00, energy difference : -3.587284343482e+01 [find] Hartree energy of density residual : 4.485183508110e-02 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.88016306 [find] : -32.87336283 [find] : -32.87013524 [find] : 0.00000000 [find] : 93.75196614 [find] one-electron contribution : -68.92627689 (Ha), -137.85255377 (Ry) [find] hartree contribution : 46.87598307 [find] xc contribution : -32.87013524 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.86718419 [find] smearing (-TS) : -0.01863555 [find] SCF correction : 0.00000000 [find] Total energy : -265.11155486 (Ha), -530.22310972 (Ry) [find] Free energy (E-TS) : -265.13019041 (Ha), -530.26038082 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.54576232 [find] [find] iteration : 2, RMS : 1.363416019495e+01, energy difference : 2.277194127216e+01 [find] Hartree energy of density residual : 6.014758161381e+01 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -4.40354943 [find] : -32.73371807 [find] : -32.71111416 [find] : 0.00000000 [find] : 83.84552352 [find] one-electron contribution : -54.75906101 (Ha), -109.51812201 (Ry) [find] hartree contribution : 41.92276176 [find] xc contribution : -32.71111416 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.76307674 [find] smearing (-TS) : -0.00889872 [find] SCF correction : 0.00000000 [find] Total energy : -255.63443176 (Ha), -511.26886353 (Ry) [find] Free energy (E-TS) : -255.64333048 (Ha), -511.28666096 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.58967001 [find] [find] iteration : 3, RMS : 6.173312284477e+00, energy difference : 9.477123098981e+00 [find] Hartree energy of density residual : 8.981616049414e+00 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -2.46499266 [find] : -31.87515960 [find] : -32.03072314 [find] : 0.00000000 [find] : 74.12671159 [find] one-electron contribution : -43.91482777 (Ha), -87.82965555 (Ry) [find] hartree contribution : 37.06335580 [find] xc contribution : -32.03072314 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82476062 [find] smearing (-TS) : -0.01363428 [find] SCF correction : 0.00000000 [find] Total energy : -249.03089735 (Ha), -498.06179470 (Ry) [find] Free energy (E-TS) : -249.04453163 (Ha), -498.08906325 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.56767226 [find] [find] iteration : 4, RMS : 2.808329044926e+00, energy difference : 6.603534411588e+00 [find] Hartree energy of density residual : 2.532478164404e+00 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -6.15045122 [find] : -31.78832149 [find] : -31.95178981 [find] : 0.00000000 [find] : 70.41704996 [find] one-electron contribution : -43.97862402 (Ha), -87.95724803 (Ry) [find] hartree contribution : 35.20852498 [find] xc contribution : -31.95178981 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82252969 [find] smearing (-TS) : -0.01100820 [find] SCF correction : 0.00000000 [find] Total energy : -250.86836015 (Ha), -501.73672031 (Ry) [find] Free energy (E-TS) : -250.87936835 (Ha), -501.75873670 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.60888764 [find] [find] iteration : 5, RMS : 1.880719885403e+00, energy difference : -1.837462801003e+00 [find] Hartree energy of density residual : 9.343572279045e-01 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.56908763 [find] : -31.77828981 [find] : -31.94611586 [find] : 0.00000000 [find] : 71.60808956 [find] one-electron contribution : -46.59874153 (Ha), -93.19748306 (Ry) [find] hartree contribution : 35.80404478 [find] xc contribution : -31.94611586 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82208620 [find] smearing (-TS) : -0.01019249 [find] SCF correction : 0.00000000 [find] Total energy : -252.88684042 (Ha), -505.77368085 (Ry) [find] Free energy (E-TS) : -252.89703291 (Ha), -505.79406582 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45425741 [find] [find] iteration : 6, RMS : 2.977208079086e-01, energy difference : -2.018480270984e+00 [find] Hartree energy of density residual : 9.954758583170e-03 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.00690304 [find] : -31.78346493 [find] : -31.95075523 [find] : 0.00000000 [find] : 71.79313299 [find] one-electron contribution : -46.21627453 (Ha), -92.43254906 (Ry) [find] hartree contribution : 35.89656649 [find] xc contribution : -31.95075523 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82227824 [find] smearing (-TS) : -0.00957916 [find] SCF correction : 0.00000000 [find] Total energy : -252.41668313 (Ha), -504.83336626 (Ry) [find] Free energy (E-TS) : -252.42626229 (Ha), -504.85252458 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.52055439 [find] [find] iteration : 7, RMS : 6.242561134306e-01, energy difference : 4.701572929976e-01 [find] Hartree energy of density residual : 2.017838014960e-01 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -6.92384637 [find] : -31.78448529 [find] : -31.95070371 [find] : 0.00000000 [find] : 71.59587083 [find] one-electron contribution : -45.93525682 (Ha), -91.87051364 (Ry) [find] hartree contribution : 35.79793541 [find] xc contribution : -31.95070371 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82163238 [find] smearing (-TS) : -0.00953035 [find] SCF correction : 0.00000000 [find] Total energy : -252.23359911 (Ha), -504.46719822 (Ry) [find] Free energy (E-TS) : -252.24312946 (Ha), -504.48625892 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.52814056 [find] [find] iteration : 8, RMS : 6.745615972282e-01, energy difference : 1.830840216918e-01 [find] Hartree energy of density residual : 1.868493344263e-01 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -6.99466942 [find] : -31.69264551 [find] : -31.87570161 [find] : 0.00000000 [find] : 70.16190168 [find] one-electron contribution : -44.66146521 (Ha), -89.32293042 (Ry) [find] hartree contribution : 35.08095084 [find] xc contribution : -31.87570161 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82485720 [find] smearing (-TS) : -0.00955750 [find] SCF correction : 0.00000000 [find] Total energy : -251.60501479 (Ha), -503.21002958 (Ry) [find] Free energy (E-TS) : -251.61457229 (Ha), -503.22914459 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.50909419 [find] [find] iteration : 9, RMS : 4.406389771322e-01, energy difference : 6.285843181029e-01 [find] Hartree energy of density residual : 4.879686685621e-02 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.67617708 [find] : -31.69058861 [find] : -31.87425623 [find] : 0.00000000 [find] : 70.18838238 [find] one-electron contribution : -45.37135107 (Ha), -90.74270214 (Ry) [find] hartree contribution : 35.09419119 [find] xc contribution : -31.87425623 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82504903 [find] smearing (-TS) : -0.01037428 [find] SCF correction : 0.00000000 [find] Total energy : -252.30040676 (Ha), -504.60081352 (Ry) [find] Free energy (E-TS) : -252.31078105 (Ha), -504.62156209 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45284026 [find] [find] iteration : 10, RMS : 2.594944427110e-01, energy difference : -6.953919701104e-01 [find] Hartree energy of density residual : 3.400173919817e-02 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.66224153 [find] : -31.68988199 [find] : -31.87296473 [find] : 0.00000000 [find] : 70.08390850 [find] one-electron contribution : -45.25363643 (Ha), -90.50727286 (Ry) [find] hartree contribution : 35.04195425 [find] xc contribution : -31.87296473 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82501630 [find] smearing (-TS) : -0.01029303 [find] SCF correction : 0.00000000 [find] Total energy : -252.23360483 (Ha), -504.46720966 (Ry) [find] Free energy (E-TS) : -252.24389786 (Ha), -504.48779571 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45398525 [find] [find] iteration : 11, RMS : 2.563312248760e-01, energy difference : 6.680193157132e-02 [find] Hartree energy of density residual : 4.062843609405e-02 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.72218344 [find] : -31.69589563 [find] : -31.87954398 [find] : 0.00000000 [find] : 69.86600617 [find] one-electron contribution : -45.08957365 (Ha), -90.17914730 (Ry) [find] hartree contribution : 34.93300309 [find] xc contribution : -31.87954398 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82529145 [find] smearing (-TS) : -0.01172027 [find] SCF correction : 0.00000000 [find] Total energy : -252.18534761 (Ha), -504.37069522 (Ry) [find] Free energy (E-TS) : -252.19706788 (Ha), -504.39413576 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.44939592 [find] [find] iteration : 12, RMS : 4.549101704536e-01, energy difference : 4.825721856801e-02 [find] Hartree energy of density residual : 9.690776246195e-02 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.82822559 [find] : -31.69067048 [find] : -31.87600421 [find] : 0.00000000 [find] : 69.92353408 [find] one-electron contribution : -45.25854350 (Ha), -90.51708699 (Ry) [find] hartree contribution : 34.96176704 [find] xc contribution : -31.87600421 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82509396 [find] smearing (-TS) : -0.01209863 [find] SCF correction : 0.00000000 [find] Total energy : -252.32181624 (Ha), -504.64363248 (Ry) [find] Free energy (E-TS) : -252.33391487 (Ha), -504.66782974 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.44190674 [find] [find] iteration : 13, RMS : 4.497542551074e-01, energy difference : -1.364686271698e-01 [find] Hartree energy of density residual : 8.576496596556e-02 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.79050365 [find] : -31.70325493 [find] : -31.88604464 [find] : 0.00000000 [find] : 70.13901966 [find] one-electron contribution : -45.42378648 (Ha), -90.84757296 (Ry) [find] hartree contribution : 35.06950983 [find] xc contribution : -31.88604464 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82501161 [find] smearing (-TS) : -0.01019205 [find] SCF correction : 0.00000000 [find] Total energy : -252.38927452 (Ha), -504.77854904 (Ry) [find] Free energy (E-TS) : -252.39946657 (Ha), -504.79893314 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.44623677 [find] [find] iteration : 14, RMS : 1.998102597808e-01, energy difference : -6.745828188176e-02 [find] Hartree energy of density residual : 1.606751035729e-02 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.68331478 [find] : -31.70751046 [find] : -31.88952831 [find] : 0.00000000 [find] : 70.19315643 [find] one-electron contribution : -45.36645717 (Ha), -90.73291434 (Ry) [find] hartree contribution : 35.09657821 [find] xc contribution : -31.88952831 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82503994 [find] smearing (-TS) : -0.00971928 [find] SCF correction : 0.00000000 [find] Total energy : -252.30838883 (Ha), -504.61677765 (Ry) [find] Free energy (E-TS) : -252.31810810 (Ha), -504.63621621 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45398673 [find] [find] iteration : 15, RMS : 7.847251277350e-02, energy difference : 8.088569246723e-02 [find] Hartree energy of density residual : 2.716668282334e-03 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.65679930 [find] : -31.70830340 [find] : -31.89020664 [find] : 0.00000000 [find] : 70.23546545 [find] one-electron contribution : -45.38144085 (Ha), -90.76288170 (Ry) [find] hartree contribution : 35.11773273 [find] xc contribution : -31.89020664 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506236 [find] smearing (-TS) : -0.00965400 [find] SCF correction : 0.00000000 [find] Total energy : -252.30291874 (Ha), -504.60583748 (Ry) [find] Free energy (E-TS) : -252.31257274 (Ha), -504.62514549 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45599989 [find] [find] iteration : 16, RMS : 5.133303383247e-02, energy difference : 5.470087486145e-03 [find] Hartree energy of density residual : 1.003096587589e-03 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.63562532 [find] : -31.70879778 [find] : -31.89060980 [find] : 0.00000000 [find] : 70.24253401 [find] one-electron contribution : -45.36683826 (Ha), -90.73367653 (Ry) [find] hartree contribution : 35.12126701 [find] xc contribution : -31.89060980 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506633 [find] smearing (-TS) : -0.00958995 [find] SCF correction : 0.00000000 [find] Total energy : -252.28518901 (Ha), -504.57037801 (Ry) [find] Free energy (E-TS) : -252.29477896 (Ha), -504.58955791 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45836373 [find] [find] iteration : 17, RMS : 1.611767300942e-02, energy difference : 1.772973444540e-02 [find] Hartree energy of density residual : 1.117956944537e-04 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.63218254 [find] : -31.70936590 [find] : -31.89108135 [find] : 0.00000000 [find] : 70.25801183 [find] one-electron contribution : -45.37830195 (Ha), -90.75660391 (Ry) [find] hartree contribution : 35.12900591 [find] xc contribution : -31.89108135 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506971 [find] smearing (-TS) : -0.00957689 [find] SCF correction : 0.00000000 [find] Total energy : -252.28938872 (Ha), -504.57877743 (Ry) [find] Free energy (E-TS) : -252.29896561 (Ha), -504.59793122 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45865761 [find] [find] iteration : 18, RMS : 1.193388062240e-02, energy difference : -4.199710567377e-03 [find] Hartree energy of density residual : 4.892447989510e-05 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62454152 [find] : -31.70954646 [find] : -31.89122833 [find] : 0.00000000 [find] : 70.25963264 [find] one-electron contribution : -45.37210153 (Ha), -90.74420306 (Ry) [find] hartree contribution : 35.12981632 [find] xc contribution : -31.89122833 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506922 [find] smearing (-TS) : -0.00956353 [find] SCF correction : 0.00000000 [find] Total energy : -252.28252438 (Ha), -504.56504876 (Ry) [find] Free energy (E-TS) : -252.29208791 (Ha), -504.58417582 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45943186 [find] [find] iteration : 19, RMS : 1.046870698291e-03, energy difference : 6.864333810256e-03 [find] Hartree energy of density residual : 4.266277884451e-07 [find] bands are converged : false [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62376587 [find] : -31.70952711 [find] : -31.89121323 [find] : 0.00000000 [find] : 70.26015059 [find] one-electron contribution : -45.37186317 (Ha), -90.74372633 (Ry) [find] hartree contribution : 35.13007530 [find] xc contribution : -31.89121323 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506917 [find] smearing (-TS) : -0.00956242 [find] SCF correction : 0.00000000 [find] Total energy : -252.28201189 (Ha), -504.56402378 (Ry) [find] Free energy (E-TS) : -252.29157432 (Ha), -504.58314863 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45948304 [find] [find] iteration : 20, RMS : 5.637228555027e-04, energy difference : 5.124905947866e-04 [find] Hartree energy of density residual : 9.897507119047e-08 [find] bands are converged : true [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62350354 [find] : -31.70951089 [find] : -31.89120021 [find] : 0.00000000 [find] : 70.25997263 [find] one-electron contribution : -45.37143861 (Ha), -90.74287722 (Ry) [find] hartree contribution : 35.12998631 [find] xc contribution : -31.89120021 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506986 [find] smearing (-TS) : -0.00956155 [find] SCF correction : 0.00000000 [find] Total energy : -252.28166398 (Ha), -504.56332796 (Ry) [find] Free energy (E-TS) : -252.29122553 (Ha), -504.58245107 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45952149 [find] [find] iteration : 21, RMS : 1.029337072112e-04, energy difference : 3.479118600751e-04 [find] Hartree energy of density residual : 2.477167214692e-09 [find] bands are converged : true [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62358894 [find] : -31.70952173 [find] : -31.89120889 [find] : 0.00000000 [find] : 70.26008023 [find] one-electron contribution : -45.37162084 (Ha), -90.74324169 (Ry) [find] hartree contribution : 35.13004011 [find] xc contribution : -31.89120889 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506975 [find] smearing (-TS) : -0.00956175 [find] SCF correction : 0.00000000 [find] Total energy : -252.28180100 (Ha), -504.56360199 (Ry) [find] Free energy (E-TS) : -252.29136275 (Ha), -504.58272549 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45951491 [find] [find] iteration : 22, RMS : 2.304543160050e-05, energy difference : -1.370153281073e-04 [find] Hartree energy of density residual : 1.530885721899e-10 [find] bands are converged : true [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62353732 [find] : -31.70951881 [find] : -31.89120657 [find] : 0.00000000 [find] : 70.26005111 [find] one-electron contribution : -45.37154296 (Ha), -90.74308592 (Ry) [find] hartree contribution : 35.13002556 [find] xc contribution : -31.89120657 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506986 [find] smearing (-TS) : -0.00956174 [find] SCF correction : 0.00000000 [find] Total energy : -252.28173545 (Ha), -504.56347090 (Ry) [find] Free energy (E-TS) : -252.29129719 (Ha), -504.58259438 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45951766 [find] [find] iteration : 23, RMS : 1.084820807607e-05, energy difference : 6.554362113320e-05 [find] Hartree energy of density residual : 2.719155135032e-11 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62355127 [find] : -31.70951764 [find] : -31.89120562 [find] : 0.00000000 [find] : 70.26004154 [find] one-electron contribution : -45.37154850 (Ha), -90.74309700 (Ry) [find] hartree contribution : 35.13002077 [find] xc contribution : -31.89120562 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506984 [find] smearing (-TS) : -0.00956173 [find] SCF correction : 0.00000000 [find] Total energy : -252.28174481 (Ha), -504.56348963 (Ry) [find] Free energy (E-TS) : -252.29130654 (Ha), -504.58261308 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45951703 [find] [find] iteration : 24, RMS : 3.057323403024e-06, energy difference : -9.363242924110e-06 [find] Hartree energy of density residual : 1.844238272369e-12 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62355585 [find] : -31.70951758 [find] : -31.89120556 [find] : 0.00000000 [find] : 70.26004153 [find] one-electron contribution : -45.37155314 (Ha), -90.74310627 (Ry) [find] hartree contribution : 35.13002077 [find] xc contribution : -31.89120556 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506984 [find] smearing (-TS) : -0.00956173 [find] SCF correction : 0.00000000 [find] Total energy : -252.28174939 (Ha), -504.56349879 (Ry) [find] Free energy (E-TS) : -252.29131112 (Ha), -504.58262225 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45951685 [find] [find] iteration : 25, RMS : 3.299335901624e-07, energy difference : -4.578705585345e-06 [find] Hartree energy of density residual : 9.408124623064e-15 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62355585 [find] : -31.70951755 [find] : -31.89120553 [find] : 0.00000000 [find] : 70.26004130 [find] one-electron contribution : -45.37155294 (Ha), -90.74310589 (Ry) [find] hartree contribution : 35.13002065 [find] xc contribution : -31.89120553 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506984 [find] smearing (-TS) : -0.00956173 [find] SCF correction : 0.00000000 [find] Total energy : -252.28174928 (Ha), -504.56349857 (Ry) [find] Free energy (E-TS) : -252.29131101 (Ha), -504.58262203 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45951685 [find] [find] iteration : 26, RMS : 7.570430049182e-08, energy difference : 1.089582610803e-07 [find] Hartree energy of density residual : 7.574557652397e-16 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62355595 [find] : -31.70951754 [find] : -31.89120553 [find] : 0.00000000 [find] : 70.26004123 [find] one-electron contribution : -45.37155299 (Ha), -90.74310598 (Ry) [find] hartree contribution : 35.13002062 [find] xc contribution : -31.89120553 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506984 [find] smearing (-TS) : -0.00956173 [find] SCF correction : 0.00000000 [find] Total energy : -252.28174936 (Ha), -504.56349872 (Ry) [find] Free energy (E-TS) : -252.29131109 (Ha), -504.58262218 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45951685 [find] [find] iteration : 27, RMS : 3.072081484997e-08, energy difference : -7.491175324503e-08 [find] Hartree energy of density residual : 1.841681097183e-16 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62355599 [find] : -31.70951755 [find] : -31.89120553 [find] : 0.00000000 [find] : 70.26004127 [find] one-electron contribution : -45.37155305 (Ha), -90.74310610 (Ry) [find] hartree contribution : 35.13002063 [find] xc contribution : -31.89120553 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506984 [find] smearing (-TS) : -0.00956173 [find] SCF correction : 0.00000000 [find] Total energy : -252.28174941 (Ha), -504.56349882 (Ry) [find] Free energy (E-TS) : -252.29131114 (Ha), -504.58262228 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45951684 [find] [find] iteration : 28, RMS : 1.597596473650e-08, energy difference : -4.935066044709e-08 [find] Hartree energy of density residual : 4.534859115032e-17 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62355597 [find] : -31.70951755 [find] : -31.89120553 [find] : 0.00000000 [find] : 70.26004128 [find] one-electron contribution : -45.37155304 (Ha), -90.74310609 (Ry) [find] hartree contribution : 35.13002064 [find] xc contribution : -31.89120553 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506984 [find] smearing (-TS) : -0.00956173 [find] SCF correction : 0.00000000 [find] Total energy : -252.28174940 (Ha), -504.56349879 (Ry) [find] Free energy (E-TS) : -252.29131113 (Ha), -504.58262225 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45951684 [find] [find] iteration : 29, RMS : 1.215500663942e-08, energy difference : 1.206007027577e-08 [find] Hartree energy of density residual : 3.613502932785e-17 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62355597 [find] : -31.70951755 [find] : -31.89120553 [find] : 0.00000000 [find] : 70.26004128 [find] one-electron contribution : -45.37155304 (Ha), -90.74310608 (Ry) [find] hartree contribution : 35.13002064 [find] xc contribution : -31.89120553 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506984 [find] smearing (-TS) : -0.00956173 [find] SCF correction : 0.00000000 [find] Total energy : -252.28174939 (Ha), -504.56349879 (Ry) [find] Free energy (E-TS) : -252.29131112 (Ha), -504.58262225 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45951684 [find] [find] iteration : 30, RMS : 2.995022650670e-09, energy difference : 2.673601784409e-09 [find] Hartree energy of density residual : 2.515097757696e-18 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62355597 [find] : -31.70951755 [find] : -31.89120553 [find] : 0.00000000 [find] : 70.26004128 [find] one-electron contribution : -45.37155304 (Ha), -90.74310608 (Ry) [find] hartree contribution : 35.13002064 [find] xc contribution : -31.89120553 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506984 [find] smearing (-TS) : -0.00956173 [find] SCF correction : 0.00000000 [find] Total energy : -252.28174939 (Ha), -504.56349878 (Ry) [find] Free energy (E-TS) : -252.29131112 (Ha), -504.58262224 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45951684 [find] [find] iteration : 31, RMS : 2.211463332259e-09, energy difference : 2.820797817549e-09 [find] Hartree energy of density residual : 1.220788705294e-18 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62355597 [find] : -31.70951755 [find] : -31.89120553 [find] : 0.00000000 [find] : 70.26004127 [find] one-electron contribution : -45.37155304 (Ha), -90.74310608 (Ry) [find] hartree contribution : 35.13002064 [find] xc contribution : -31.89120553 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506984 [find] smearing (-TS) : -0.00956173 [find] SCF correction : 0.00000000 [find] Total energy : -252.28174939 (Ha), -504.56349878 (Ry) [find] Free energy (E-TS) : -252.29131112 (Ha), -504.58262224 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45951684 [find] [find] iteration : 32, RMS : 1.040315212545e-09, energy difference : -1.182286268886e-09 [find] Hartree energy of density residual : 3.170508318726e-19 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62355597 [find] : -31.70951755 [find] : -31.89120553 [find] : 0.00000000 [find] : 70.26004128 [find] one-electron contribution : -45.37155304 (Ha), -90.74310608 (Ry) [find] hartree contribution : 35.13002064 [find] xc contribution : -31.89120553 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506984 [find] smearing (-TS) : -0.00956173 [find] SCF correction : 0.00000000 [find] Total energy : -252.28174939 (Ha), -504.56349879 (Ry) [find] Free energy (E-TS) : -252.29131112 (Ha), -504.58262224 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45951684 [find] [find] iteration : 33, RMS : 2.658536949175e-10, energy difference : -6.855600531708e-10 [find] Hartree energy of density residual : 1.288003395429e-20 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62355597 [find] : -31.70951755 [find] : -31.89120553 [find] : 0.00000000 [find] : 70.26004128 [find] one-electron contribution : -45.37155304 (Ha), -90.74310608 (Ry) [find] hartree contribution : 35.13002064 [find] xc contribution : -31.89120553 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506984 [find] smearing (-TS) : -0.00956173 [find] SCF correction : 0.00000000 [find] Total energy : -252.28174939 (Ha), -504.56349879 (Ry) [find] Free energy (E-TS) : -252.29131112 (Ha), -504.58262224 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45951684 [find] [find] iteration : 34, RMS : 9.983999621020e-11, energy difference : 2.972058155137e-10 [find] Hartree energy of density residual : 2.252551514544e-21 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62355597 [find] : -31.70951755 [find] : -31.89120553 [find] : 0.00000000 [find] : 70.26004128 [find] one-electron contribution : -45.37155304 (Ha), -90.74310608 (Ry) [find] hartree contribution : 35.13002064 [find] xc contribution : -31.89120553 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506984 [find] smearing (-TS) : -0.00956173 [find] SCF correction : 0.00000000 [find] Total energy : -252.28174939 (Ha), -504.56349879 (Ry) [find] Free energy (E-TS) : -252.29131112 (Ha), -504.58262224 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45951684 [find] [find] iteration : 35, RMS : 1.562786590494e-11, energy difference : -1.139142113971e-10 [find] Hartree energy of density residual : 4.461704240880e-23 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62355597 [find] : -31.70951755 [find] : -31.89120553 [find] : 0.00000000 [find] : 70.26004128 [find] one-electron contribution : -45.37155304 (Ha), -90.74310608 (Ry) [find] hartree contribution : 35.13002064 [find] xc contribution : -31.89120553 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506984 [find] smearing (-TS) : -0.00956173 [find] SCF correction : 0.00000000 [find] Total energy : -252.28174939 (Ha), -504.56349879 (Ry) [find] Free energy (E-TS) : -252.29131112 (Ha), -504.58262224 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45951684 [find] [find] iteration : 36, RMS : 1.023973964265e-11, energy difference : 6.906475391588e-11 [find] Hartree energy of density residual : 2.454067215758e-23 [find] bands are converged : true [find] iterative solver converged : true [find] [find] converged after 37 SCF iterations! [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.62355597 [find] : -31.70951755 [find] : -31.89120553 [find] : 0.00000000 [find] : 70.26004128 [find] one-electron contribution : -45.37155304 (Ha), -90.74310608 (Ry) [find] hartree contribution : 35.13002064 [find] xc contribution : -31.89120553 [find] ewald contribution : -114.32394162 [find] PAW contribution : -95.82506984 [find] smearing (-TS) : -0.00956173 [find] SCF correction : 0.00000000 [find] Total energy : -252.28174939 (Ha), -504.56349879 (Ry) [find] Free energy (E-TS) : -252.29131112 (Ha), -504.58262224 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45951684 ediff < 1.0e-8 = true fdiff < 1.0e-8 = false test set: Test Failed at /home/pkgeval/.julia/packages/SIRIUS/ebgHq/test/test2/test_scf.jl:44 Expression: fdiff < 1.0e-8 Evaluated: 1.4870467996974668e-6 < 1.0e-8 Stacktrace: [1] top-level scope @ ~/.julia/packages/SIRIUS/ebgHq/test/test2/test_scf.jl:32 [2] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:1961 [inlined] [3] macro expansion @ ~/.julia/packages/SIRIUS/ebgHq/test/test2/test_scf.jl:44 [inlined] [4] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:753 [inlined] sdiff < 1.0e-8 = true Warning in function "compose_json" at /workspace/srcdir/SIRIUS/src/context/simulation_parameters.cpp:107 The following configuration parameters were not recognized and ignored: min_occupancy itsol_tol_scale [info] SIRIUS version : 7.9.0 [info] git hash : 9c06388717b2a835a931cc5100cb5c450ee8e2f7 [info] git branch : tags/v7.9.0 [info] build time : 1970-01-01 00:00:00 [info] start time : Thu, 27 Nov 2025 16:52:34 [info] [info] number of MPI ranks : 1 [info] MPI grid : 1 1 [info] maximum number of OMP threads : 2 [info] number of MPI ranks per node : 1 [info] page size (Kb) : 4 [info] number of pages : 132044775 [info] total system memory (GB) : 503 [info] available memory (GB) : 306 [fft] FFT context for density and potential [fft] ===================================== [fft] comm size : 1 [fft] plane wave cutoff : 20 [fft] grid size : 54 54 54 total : 157464 [fft] grid limits : -26 27 -26 27 -26 27 [fft] number of G-vectors within the cutoff : 68999 [fft] local number of G-vectors : 68999 [fft] number of G-shells : 1764 [fft] [fft] FFT context for coarse grid [fft] ===================================== [fft] comm size : 1 [fft] plane wave cutoff : 12.23 [fft] grid size : 36 36 36 total : 46656 [fft] grid limits : -17 18 -17 18 -17 18 [fft] number of G-vectors within the cutoff : 15791 [fft] local number of G-vectors : 15791 [fft] number of G-shells : 455 [fft] [fft] [unit cell] lattice vectors [unit cell] a1 : 8.0000000000 0.0000000000 0.0000000000 [unit cell] a2 : 0.0000000000 8.0000000000 0.0000000000 [unit cell] a3 : 0.0000000000 0.0000000000 8.0000000000 [unit cell] reciprocal lattice vectors [unit cell] b1 : 0.7853981634 0.0000000000 0.0000000000 [unit cell] b2 : 0.0000000000 0.7853981634 0.0000000000 [unit cell] b3 : 0.0000000000 0.0000000000 0.7853981634 [unit cell] [unit cell] unit cell volume : 512.00000000 [a.u.^3] [unit cell] 1/sqrt(omega) : 0.04419417 [unit cell] MT volume : 6.86959646 ( 1.34%) [unit cell] IT volume : 505.13040354 (98.66%) [unit cell] [unit cell] number of atom types : 2 [unit cell] type id : 0 symbol : H mt_radius : 0.817662 num_atoms : 2 [unit cell] type id : 1 symbol : O mt_radius : 0.817662 num_atoms : 1 [unit cell] total number of atoms : 3 [unit cell] number of symmetry classes : 2 [unit cell] [unit cell] minimum bond length: 1.721394 [unit cell] [sym] space group number : 25 [sym] international symbol : Pmm2 [sym] Hall symbol : P 2 -2 [sym] space group transformation matrix : [sym] 0.0000 1.0000 0.0000 [sym] 0.0000 0.0000 1.0000 [sym] 1.0000 0.0000 0.0000 [sym] space group origin shift : [sym] 0.0000 0.0000 0.0000 [sym] number of space group operations : 4 [sym] number of magnetic group operations : 4 [sym] metric tensor error: 0.0000e+00 [sym] rotation matrix error: 0.0000e+00 [atom type] label : H [atom type] -------------------------------------------------------------------------------- [atom type] symbol : H [atom type] name : hydrogen [atom type] zn : 1 [atom type] mass : 1.00794 [atom type] mt_radius : 0.817662 [atom type] num_mt_points : 1000 [atom type] grid_origin : 1e-05 [atom type] grid_name : exponential [atom type] [atom type] number of core electrons : 0 [atom type] number of valence electrons : 1 [atom type] [atom type] atomic levels [atom type] n: 1, l: 0, k: 1, occ: 1, core: 0 [atom type] [atom type] local orbitals [atom type] [{l: 0, n: 1, enu: -0.0818827, dme: 0, auto: 1}, {l: 0, n: 1, enu: -0.0818827, dme: 1, auto: 1}] [atom type] [atom type] augmented wave basis [atom type] [{l: 0, n: 1, enu: 0.15, dme: 0, auto: 0}, {l: 0, n: 1, enu: 0.15, dme: 1, auto: 0}] [atom type] [{l: 1, n: 2, enu: 0.15, dme: 0, auto: 0}, {l: 1, n: 2, enu: 0.15, dme: 1, auto: 0}] [atom type] [{l: 2, n: 3, enu: 0.15, dme: 0, auto: 0}, {l: 2, n: 3, enu: 0.15, dme: 1, auto: 0}] [atom type] [{l: 3, n: 4, enu: 0.15, dme: 0, auto: 0}, {l: 3, n: 4, enu: 0.15, dme: 1, auto: 0}] [atom type] [{l: 4, n: 5, enu: 0.15, dme: 0, auto: 0}, {l: 4, n: 5, enu: 0.15, dme: 1, auto: 0}] [atom type] [{l: 5, n: 6, enu: 0.15, dme: 0, auto: 0}, {l: 5, n: 6, enu: 0.15, dme: 1, auto: 0}] [atom type] [{l: 6, n: 7, enu: 0.15, dme: 0, auto: 0}, {l: 6, n: 7, enu: 0.15, dme: 1, auto: 0}] [atom type] [{l: 7, n: 8, enu: 0.15, dme: 0, auto: 0}, {l: 7, n: 8, enu: 0.15, dme: 1, auto: 0}] [atom type] [{l: 8, n: 9, enu: 0.15, dme: 0, auto: 0}, {l: 8, n: 9, enu: 0.15, dme: 1, auto: 0}] [atom type] maximum order of aw : 2 [atom type] [atom type] total number of radial functions : 19 [atom type] lmax of radial functions : 8 [atom type] max. number of radial functions : 3 [atom type] total number of basis functions : 163 [atom type] number of aw basis functions : 162 [atom type] number of lo basis functions : 1 [atom type] lmax_apw : 8 [atom type] Hubbard correction : false [atom type] spin-orbit coupling : false [atom type] atomic wave-functions : [atom type] [atom type] label : O [atom type] -------------------------------------------------------------------------------- [atom type] symbol : O [atom type] name : oxygen [atom type] zn : 8 [atom type] mass : 15.9994 [atom type] mt_radius : 0.817662 [atom type] num_mt_points : 1000 [atom type] grid_origin : 1e-05 [atom type] grid_name : exponential [atom type] [atom type] number of core electrons : 0 [atom type] number of valence electrons : 8 [atom type] [atom type] atomic levels [atom type] n: 1, l: 0, k: 1, occ: 2, core: 0 [atom type] n: 2, l: 0, k: 1, occ: 2, core: 0 [atom type] n: 2, l: 1, k: 1, occ: 2, core: 0 [atom type] n: 2, l: 1, k: 2, occ: 2, core: 0 [atom type] [atom type] local orbitals [atom type] [{l: 0, n: 1, enu: -18.7582, dme: 0, auto: 1}, {l: 0, n: 1, enu: -18.7582, dme: 1, auto: 1}] [atom type] [{l: 0, n: 2, enu: -0.82811, dme: 0, auto: 1}, {l: 0, n: 2, enu: -0.82811, dme: 1, auto: 1}] [atom type] [{l: 1, n: 2, enu: -0.265635, dme: 0, auto: 1}, {l: 1, n: 2, enu: -0.265635, dme: 1, auto: 1}] [atom type] [atom type] augmented wave basis [atom type] [{l: 0, n: 1, enu: 0.15, dme: 0, auto: 0}, {l: 0, n: 1, enu: 0.15, dme: 1, auto: 0}] [atom type] [{l: 1, n: 2, enu: 0.15, dme: 0, auto: 0}, {l: 1, n: 2, enu: 0.15, dme: 1, auto: 0}] [atom type] [{l: 2, n: 3, enu: 0.15, dme: 0, auto: 0}, {l: 2, n: 3, enu: 0.15, dme: 1, auto: 0}] [atom type] [{l: 3, n: 4, enu: 0.15, dme: 0, auto: 0}, {l: 3, n: 4, enu: 0.15, dme: 1, auto: 0}] [atom type] [{l: 4, n: 5, enu: 0.15, dme: 0, auto: 0}, {l: 4, n: 5, enu: 0.15, dme: 1, auto: 0}] [atom type] [{l: 5, n: 6, enu: 0.15, dme: 0, auto: 0}, {l: 5, n: 6, enu: 0.15, dme: 1, auto: 0}] [atom type] [{l: 6, n: 7, enu: 0.15, dme: 0, auto: 0}, {l: 6, n: 7, enu: 0.15, dme: 1, auto: 0}] [atom type] [{l: 7, n: 8, enu: 0.15, dme: 0, auto: 0}, {l: 7, n: 8, enu: 0.15, dme: 1, auto: 0}] [atom type] [{l: 8, n: 9, enu: 0.15, dme: 0, auto: 0}, {l: 8, n: 9, enu: 0.15, dme: 1, auto: 0}] [atom type] maximum order of aw : 2 [atom type] [atom type] total number of radial functions : 21 [atom type] lmax of radial functions : 8 [atom type] max. number of radial functions : 4 [atom type] total number of basis functions : 167 [atom type] number of aw basis functions : 162 [atom type] number of lo basis functions : 5 [atom type] lmax_apw : 8 [atom type] Hubbard correction : false [atom type] spin-orbit coupling : false [atom type] atomic wave-functions : [atom type] [info] total nuclear charge : 10 [info] number of core electrons : 0 [info] number of valence electrons : 10 [info] total number of electrons : 10 [info] extra charge : 0 [info] number of bands : 10 [info] number of spins : 1 [info] number of magnetic dimensions : 0 [info] number of spinor components : 1 [info] number of spinors per band index : 1 [info] total number of aw basis functions : 486 [info] total number of lo basis functions : 7 [info] number of first-variational states : 10 [info] lmax_apw : 8 [info] lmax_rho : 8 [info] lmax_pot : 8 [info] valence relativity : none [info] core relativity : none [info] lmax_rf : 8 [info] smearing type : gaussian [info] smearing width : 0.05 [info] cyclic block size : 8 [info] |G+k| cutoff : 6.115 [info] use_symmetry : true [info] so_correction : false [info] standard eigen-value solver : LAPACK [info] generalized eigen-value solver : LAPACK [info] diagonalization method : exact [info] mixer : anderson [info] mixing beta : 0.95 [info] max_history : 8 [info] processing unit : CPU [info] [info] spglib version: 2.6.0 [info] HDF5 version: 1.14.3 [info] Libxc version: 7.0.0 [info] [info] XC functionals [info] ============== [info] 1) XC_LDA_X : Slater exchange [info] P. A. M. Dirac., Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (10.1017/S0305004100016108) [info] F. Bloch., Z. Phys. 57, 545 (1929) (10.1007/BF01340281) [info] [info] 2) XC_LDA_C_VWN : Vosko, Wilk & Nusair (VWN5) [info] S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (10.1139/p80-159) [info] [print_info] [print_info] total number of k-points : 1 [print_info] -------------------------------------------------------------------------------- [print_info] [print_info] ik vk weight num_gkvec gklo_basis_size [print_info] -------------------------------------------------------------------------------- [print_info] 0 0.0000 0.0000 0.0000 1.000000 1935 1942 Charges and magnetic moments -------------------------------------------------------------------------------- atom charge core leakage -------------------------------------------------------------------------------- 0 0.383276 0.000000e+00 1 0.383276 0.000000e+00 2 8.267276 0.000000e+00 total core leakage : 0.00000000e+00 interstitial charge : 0.966173 total charge : 10.000000 Warning in function "xc_mt" at /workspace/srcdir/SIRIUS/src/potential/xc_mt.cpp:376 [xc_mt] negative charge density -0.0293226 for atom 0 current Rlm expansion of the charge density may be not sufficient, try to increase lmax sht.lmax : 8 sht.num_points : 110 Warning in function "xc_mt" at /workspace/srcdir/SIRIUS/src/potential/xc_mt.cpp:376 [xc_mt] negative charge density -0.0293226 for atom 1 current Rlm expansion of the charge density may be not sufficient, try to increase lmax sht.lmax : 8 sht.num_points : 110 [find] density_tol : 1e-07 [find] energy_tol : 1e-07 [find] iter_solver_tol (initial) : 0.01 [find] iter_solver_tol (target) : 1e-13 [find] num_dft_iter : 20[find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.614872 0.000000e+00 [find] 1 0.614872 0.000000e+00 [find] 2 2.352010 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 6.418245 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -14.72809461 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 91.26936031 [find] enuc : -64.58776841 [find] : -8.49671967 [find] : -6.45736291 [find] : 0.00000000 [find] : -97.50093776 [find] smearing (-TS) : -0.05734772 [find] SCF correction : 0.00000000 [find] Total energy : -28.52623989 (Ha), -57.05247977 (Ry) [find] Free energy (E-TS) : -28.58358760 (Ha), -57.16717521 (Ry) [find] [find] band gap (eV) : 0.95228790 [find] Efermi : 0.15550265 [find] [find] iteration : 0, RMS : 6.637209212121e-01, energy difference : -2.852623988570e+01[find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.228203 0.000000e+00 [find] 1 0.228203 0.000000e+00 [find] 2 5.505287 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 4.038306 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -73.43365197 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 45.11111415 [find] enuc : -98.87950671 [find] : -13.28136841 [find] : -10.07605511 [find] : 0.00000000 [find] : -105.26365367 [find] smearing (-TS) : -0.00000000 [find] SCF correction : 0.00000000 [find] Total energy : -116.47627451 (Ha), -232.95254902 (Ry) [find] Free energy (E-TS) : -116.47627451 (Ha), -232.95254902 (Ry) [find] [find] band gap (eV) : 57.10034563 [find] Efermi : -2.23953950 [find] [find] iteration : 1, RMS : 1.597536662158e-01, energy difference : -8.795003462293e+01[find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.393003 0.000000e+00 [find] 1 0.393003 0.000000e+00 [find] 2 4.162046 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 5.051948 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -35.58435695 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 86.22644664 [find] enuc : -88.72682831 [find] : -11.25998391 [find] : -8.54721622 [find] : 0.00000000 [find] : -110.55086364 [find] smearing (-TS) : -0.06618145 [find] SCF correction : 0.00000000 [find] Total energy : -66.32302971 (Ha), -132.64605942 (Ry) [find] Free energy (E-TS) : -66.38921116 (Ha), -132.77842231 (Ry) [find] [find] band gap (eV) : 0.07276073 [find] Efermi : -0.07452502 [find] [find] iteration : 2, RMS : 1.015693709653e-01, energy difference : 5.015324480039e+01[find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.392268 0.000000e+00 [find] 1 0.392268 0.000000e+00 [find] 2 4.150649 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 5.064815 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -45.56348383 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 75.72844754 [find] enuc : -89.09329991 [find] : -11.32094555 [find] : -8.59359115 [find] : 0.00000000 [find] : -109.97102627 [find] smearing (-TS) : -0.00000000 [find] SCF correction : 0.00000000 [find] Total energy : -76.94395666 (Ha), -153.88791332 (Ry) [find] Free energy (E-TS) : -76.94395666 (Ha), -153.88791332 (Ry) [find] [find] band gap (eV) : 14.49700285 [find] Efermi : -0.48931828 [find] [find] iteration : 3, RMS : 2.104305391172e-02, energy difference : -1.062092695173e+01Warning in function "xc_rg_nonmagnetic" at /workspace/srcdir/SIRIUS/src/potential/xc.cpp:62 Interstitial charge density has negative values most negatve value : -0.000789841 [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.467490 0.000000e+00 [find] 1 0.467490 0.000000e+00 [find] 2 3.851150 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 5.213870 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -44.77605492 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 72.59579157 [find] enuc : -90.15958568 [find] : -11.63333043 [find] : -8.83247585 [find] : 0.00000000 [find] : -105.73855151 [find] smearing (-TS) : -0.00000000 [find] SCF correction : 0.00000000 [find] Total energy : -79.26554572 (Ha), -158.53109143 (Ry) [find] Free energy (E-TS) : -79.26554572 (Ha), -158.53109143 (Ry) [find] [find] band gap (eV) : 12.68838991 [find] Efermi : -0.43023618 [find] [find] iteration : 4, RMS : 1.794135791662e-02, energy difference : -2.321589056231e+00Warning in function "xc_rg_nonmagnetic" at /workspace/srcdir/SIRIUS/src/potential/xc.cpp:62 Interstitial charge density has negative values most negatve value : -0.00068158 [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.453955 0.000000e+00 [find] 1 0.453955 0.000000e+00 [find] 2 3.812547 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 5.279543 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -41.39434539 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 76.10306210 [find] enuc : -89.86688872 [find] : -11.57448563 [find] : -8.78786055 [find] : 0.00000000 [find] : -105.92293260 [find] smearing (-TS) : -0.00181542 [find] SCF correction : 0.00000000 [find] Total energy : -75.51315347 (Ha), -151.02630695 (Ry) [find] Free energy (E-TS) : -75.51496889 (Ha), -151.02993778 (Ry) [find] [find] band gap (eV) : 5.04438501 [find] Efermi : -0.18158531 [find] [find] iteration : 5, RMS : 4.561277154330e-03, energy difference : 3.752392242208e+00Warning in function "xc_rg_nonmagnetic" at /workspace/srcdir/SIRIUS/src/potential/xc.cpp:62 Interstitial charge density has negative values most negatve value : -0.000142746 [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.446715 0.000000e+00 [find] 1 0.446715 0.000000e+00 [find] 2 3.831811 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 5.274760 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -41.75789230 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 76.11664367 [find] enuc : -89.77618629 [find] : -11.53516301 [find] : -8.75779919 [find] : 0.00000000 [find] : -106.33935825 [find] smearing (-TS) : -0.00115197 [find] SCF correction : 0.00000000 [find] Total energy : -75.58702094 (Ha), -151.17404187 (Ry) [find] Free energy (E-TS) : -75.58817291 (Ha), -151.17634581 (Ry) [find] [find] band gap (eV) : 5.36784247 [find] Efermi : -0.20494083 [find] [find] iteration : 6, RMS : 2.391858951789e-03, energy difference : -7.386746108907e-02Warning in function "xc_rg_nonmagnetic" at /workspace/srcdir/SIRIUS/src/potential/xc.cpp:62 Interstitial charge density has negative values most negatve value : -1.37751e-06 [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.442838 0.000000e+00 [find] 1 0.442838 0.000000e+00 [find] 2 3.842507 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 5.271817 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -42.04229904 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 75.99030974 [find] enuc : -89.73667300 [find] : -11.51903608 [find] : -8.74547277 [find] : 0.00000000 [find] : -106.51357653 [find] smearing (-TS) : -0.00060844 [find] SCF correction : 0.00000000 [find] Total energy : -75.74862430 (Ha), -151.49724859 (Ry) [find] Free energy (E-TS) : -75.74923274 (Ha), -151.49846548 (Ry) [find] [find] band gap (eV) : 5.79139606 [find] Efermi : -0.22952782 [find] [find] iteration : 7, RMS : 7.243111015967e-04, energy difference : -1.616033613499e-01[find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.442559 0.000000e+00 [find] 1 0.442559 0.000000e+00 [find] 2 3.843827 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 5.271056 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -42.16444526 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 75.87675699 [find] enuc : -89.74005412 [find] : -11.51931910 [find] : -8.74567802 [find] : 0.00000000 [find] : -106.52188457 [find] smearing (-TS) : -0.00051030 [find] SCF correction : 0.00000000 [find] Total energy : -75.86991744 (Ha), -151.73983487 (Ry) [find] Free energy (E-TS) : -75.87042774 (Ha), -151.74085548 (Ry) [find] [find] band gap (eV) : 5.90277306 [find] Efermi : -0.24159857 [find] [find] iteration : 8, RMS : 6.876554099789e-05, energy difference : -1.212931387940e-01[find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.442523 0.000000e+00 [find] 1 0.442523 0.000000e+00 [find] 2 3.843650 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 5.271305 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -42.16532471 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 75.87553820 [find] enuc : -89.73926462 [find] : -11.51920428 [find] : -8.74559179 [find] : 0.00000000 [find] : -106.52166003 [find] smearing (-TS) : -0.00051280 [find] SCF correction : 0.00000000 [find] Total energy : -75.87014823 (Ha), -151.74029645 (Ry) [find] Free energy (E-TS) : -75.87066103 (Ha), -151.74132205 (Ry) [find] [find] band gap (eV) : 5.89970955 [find] Efermi : -0.24203510 [find] [find] iteration : 9, RMS : 1.371697343767e-05, energy difference : -2.307908967083e-04[find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.442526 0.000000e+00 [find] 1 0.442526 0.000000e+00 [find] 2 3.843642 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 5.271306 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -42.16595782 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 75.87469028 [find] enuc : -89.73932011 [find] : -11.51922310 [find] : -8.74560616 [find] : 0.00000000 [find] : -106.52142640 [find] smearing (-TS) : -0.00051144 [find] SCF correction : 0.00000000 [find] Total energy : -75.87094920 (Ha), -151.74189839 (Ry) [find] Free energy (E-TS) : -75.87146063 (Ha), -151.74292126 (Ry) [find] [find] band gap (eV) : 5.90138311 [find] Efermi : -0.24202553 [find] [find] iteration : 10, RMS : 1.258200133972e-06, energy difference : -8.009690577921e-04[find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.442527 0.000000e+00 [find] 1 0.442527 0.000000e+00 [find] 2 3.843642 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 5.271305 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -42.16579160 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 75.87489747 [find] enuc : -89.73929664 [find] : -11.51921690 [find] : -8.74560145 [find] : 0.00000000 [find] : -106.52147357 [find] smearing (-TS) : -0.00051171 [find] SCF correction : 0.00000000 [find] Total energy : -75.87073740 (Ha), -151.74147479 (Ry) [find] Free energy (E-TS) : -75.87124911 (Ha), -151.74249822 (Ry) [find] [find] band gap (eV) : 5.90104017 [find] Efermi : -0.24201374 [find] [find] iteration : 11, RMS : 1.989887249857e-07, energy difference : 2.117999900548e-04[find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.442527 0.000000e+00 [find] 1 0.442527 0.000000e+00 [find] 2 3.843643 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 5.271304 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -42.16583732 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 75.87483633 [find] enuc : -89.73930967 [find] : -11.51921992 [find] : -8.74560373 [find] : 0.00000000 [find] : -106.52145512 [find] smearing (-TS) : -0.00051165 [find] SCF correction : 0.00000000 [find] Total energy : -75.87080464 (Ha), -151.74160927 (Ry) [find] Free energy (E-TS) : -75.87131628 (Ha), -151.74263257 (Ry) [find] [find] band gap (eV) : 5.90112451 [find] Efermi : -0.24201680 [find] [find] iteration : 12, RMS : 1.837970965150e-07, energy difference : -6.724208435571e-05[find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.442527 0.000000e+00 [find] 1 0.442527 0.000000e+00 [find] 2 3.843643 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 5.271303 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -42.16581600 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 75.87485806 [find] enuc : -89.73930955 [find] : -11.51921989 [find] : -8.74560371 [find] : 0.00000000 [find] : -106.52145556 [find] smearing (-TS) : -0.00051168 [find] SCF correction : 0.00000000 [find] Total energy : -75.87078298 (Ha), -151.74156596 (Ry) [find] Free energy (E-TS) : -75.87129467 (Ha), -151.74258933 (Ry) [find] [find] band gap (eV) : 5.90107939 [find] Efermi : -0.24201570 [find] [find] iteration : 13, RMS : 6.711887744053e-09, energy difference : 2.165484198713e-05[find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.442527 0.000000e+00 [find] 1 0.442527 0.000000e+00 [find] 2 3.843643 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 5.271304 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -42.16581633 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 75.87485777 [find] enuc : -89.73930948 [find] : -11.51921988 [find] : -8.74560370 [find] : 0.00000000 [find] : -106.52145563 [find] smearing (-TS) : -0.00051168 [find] SCF correction : 0.00000000 [find] Total energy : -75.87078322 (Ha), -151.74156643 (Ry) [find] Free energy (E-TS) : -75.87129490 (Ha), -151.74258980 (Ry) [find] [find] band gap (eV) : 5.90108049 [find] Efermi : -0.24201571 [find] [find] iteration : 14, RMS : 5.436504074794e-10, energy difference : -2.334756743494e-07[find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.442527 0.000000e+00 [find] 1 0.442527 0.000000e+00 [find] 2 3.843643 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 5.271304 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -42.16581643 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 75.87485767 [find] enuc : -89.73930949 [find] : -11.51921988 [find] : -8.74560370 [find] : 0.00000000 [find] : -106.52145562 [find] smearing (-TS) : -0.00051168 [find] SCF correction : 0.00000000 [find] Total energy : -75.87078334 (Ha), -151.74156667 (Ry) [find] Free energy (E-TS) : -75.87129502 (Ha), -151.74259004 (Ry) [find] [find] band gap (eV) : 5.90108063 [find] Efermi : -0.24201571 [find] [find] iteration : 15, RMS : 1.718930424401e-10, energy difference : -1.208911726280e-07[find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.442527 0.000000e+00 [find] 1 0.442527 0.000000e+00 [find] 2 3.843643 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 5.271304 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -42.16581641 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 75.87485769 [find] enuc : -89.73930949 [find] : -11.51921988 [find] : -8.74560370 [find] : 0.00000000 [find] : -106.52145562 [find] smearing (-TS) : -0.00051168 [find] SCF correction : 0.00000000 [find] Total energy : -75.87078331 (Ha), -151.74156663 (Ry) [find] Free energy (E-TS) : -75.87129500 (Ha), -151.74258999 (Ry) [find] [find] band gap (eV) : 5.90108059 [find] Efermi : -0.24201571 [find] [find] iteration : 16, RMS : 1.145863794076e-11, energy difference : 2.233716145383e-08[find] [find] converged after 17 SCF iterations! [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom charge core leakage [find] -------------------------------------------------------------------------------- [find] 0 0.442527 0.000000e+00 [find] 1 0.442527 0.000000e+00 [find] 2 3.843643 0.000000e+00 [find] [find] total core leakage : 0.00000000e+00 [find] interstitial charge : 5.271304 [find] total charge : 10.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -42.16581641 [find] core_eval_sum : 0.00000000 [find] kinetic energy : 75.87485769 [find] enuc : -89.73930949 [find] : -11.51921988 [find] : -8.74560370 [find] : 0.00000000 [find] : -106.52145562 [find] smearing (-TS) : -0.00051168 [find] SCF correction : 0.00000000 [find] Total energy : -75.87078331 (Ha), -151.74156663 (Ry) [find] Free energy (E-TS) : -75.87129500 (Ha), -151.74258999 (Ry) [find] [find] band gap (eV) : 5.90108059 [find] Efermi : -0.24201571 ediff < 1.0e-8 = true ERROR: LoadError: MPI cannot be initialized after MPI.Finalize has been called. Stacktrace: [1] error(s::String) @ Base ./error.jl:44 [2] Init(; threadlevel::Symbol, finalize_atexit::Bool, errors_return::Bool) @ MPI ~/.julia/packages/MPI/hNJm0/src/environment.jl:119 [3] Init() @ MPI ~/.julia/packages/MPI/hNJm0/src/environment.jl:114 [4] top-level scope @ ~/.julia/packages/SIRIUS/ebgHq/test/test1/test_scf.jl:7 [5] eval(m::Module, e::Any) @ Core ./boot.jl:489 [6] include_string(mapexpr::typeof(identity), mod::Module, code::String, filename::String) @ Base ./loading.jl:3003 [7] include_string(m::Module, txt::String, fname::String) @ Base ./loading.jl:3013 [8] #run_testitem##6 @ ~/.julia/packages/TestItemRunner/0zjFN/src/TestItemRunner.jl:118 [inlined] [9] withpath(f::TestItemRunner.var"#run_testitem##6#run_testitem##7"{String, String, Module}, path::String) @ TestItemRunner ~/.julia/packages/TestItemRunner/0zjFN/src/vendored_code.jl:7 [10] #run_testitem##4 @ ~/.julia/packages/TestItemRunner/0zjFN/src/TestItemRunner.jl:117 [inlined] [11] cd(f::TestItemRunner.var"#run_testitem##4#run_testitem##5"{String, String, Module}, dir::String) @ Base.Filesystem ./file.jl:112 [12] run_testitem(filepath::String, use_default_usings::Bool, setups::Vector{Symbol}, package_name::String, original_code::String, line::Int64, column::Int64, test_setup_module_set::TestItemRunner.TestSetupModuleSet, testsetups::Dict{Symbol, Any}) @ TestItemRunner ~/.julia/packages/TestItemRunner/0zjFN/src/TestItemRunner.jl:116 [13] macro expansion @ ~/.julia/packages/TestItemRunner/0zjFN/src/TestItemRunner.jl:259 [inlined] [14] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:2130 [inlined] [15] macro expansion @ ~/.julia/packages/TestItemRunner/0zjFN/src/TestItemRunner.jl:258 [inlined] [16] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:2130 [inlined] [17] macro expansion @ ~/.julia/packages/TestItemRunner/0zjFN/src/TestItemRunner.jl:236 [inlined] [18] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:2130 [inlined] [19] run_tests(path::String; filter::Nothing, verbose::Bool) @ TestItemRunner ~/.julia/packages/TestItemRunner/0zjFN/src/TestItemRunner.jl:233 [20] kwcall(::@NamedTuple{verbose::Bool}, ::typeof(TestItemRunner.run_tests), path::String) @ TestItemRunner ~/.julia/packages/TestItemRunner/0zjFN/src/TestItemRunner.jl:133 [21] top-level scope @ ~/.julia/packages/SIRIUS/ebgHq/test/runtests_runner.jl:3 [22] include(mod::Module, _path::String) @ Base ./Base.jl:309 [23] exec_options(opts::Base.JLOptions) @ Base ./client.jl:344 [24] _start() @ Base ./client.jl:577 in expression starting at /home/pkgeval/.julia/packages/SIRIUS/ebgHq/test/test1/test_scf.jl:7 in expression starting at /home/pkgeval/.julia/packages/SIRIUS/ebgHq/test/runtests_runner.jl:3 ERROR: LoadError: failed process: Process(`/opt/julia/bin/julia -C native -J/opt/julia/lib/julia/sys.so --depwarn=yes --check-bounds=yes --pkgimages=existing -g1 --startup-file=no /home/pkgeval/.julia/packages/SIRIUS/ebgHq/test/runtests_runner.jl`, ProcessExited(1)) [1] Stacktrace: [1] pipeline_error @ ./process.jl:611 [inlined] [2] run(::Cmd; wait::Bool) @ Base ./process.jl:526 [3] run(::Cmd) @ Base ./process.jl:523 [4] top-level scope @ ~/.julia/packages/SIRIUS/ebgHq/test/runtests.jl:36 [5] include(mapexpr::Function, mod::Module, _path::String) @ Base ./Base.jl:310 [6] top-level scope @ none:6 [7] eval(m::Module, e::Any) @ Core ./boot.jl:489 [8] exec_options(opts::Base.JLOptions) @ Base ./client.jl:310 [9] _start() @ Base ./client.jl:577 in expression starting at /home/pkgeval/.julia/packages/SIRIUS/ebgHq/test/runtests.jl:33 Testing failed after 453.93s ERROR: LoadError: Package SIRIUS errored during testing Stacktrace: [1] pkgerror(msg::String) @ Pkg.Types /opt/julia/share/julia/stdlib/v1.14/Pkg/src/Types.jl:68 [2] test(ctx::Pkg.Types.Context, pkgs::Vector{PackageSpec}; coverage::Bool, julia_args::Cmd, test_args::Cmd, test_fn::Nothing, force_latest_compatible_version::Bool, allow_earlier_backwards_compatible_versions::Bool, allow_reresolve::Bool) @ Pkg.Operations /opt/julia/share/julia/stdlib/v1.14/Pkg/src/Operations.jl:2946 [3] test @ /opt/julia/share/julia/stdlib/v1.14/Pkg/src/Operations.jl:2795 [inlined] [4] test(ctx::Pkg.Types.Context, pkgs::Vector{PackageSpec}; coverage::Bool, test_fn::Nothing, julia_args::Cmd, test_args::Cmd, force_latest_compatible_version::Bool, allow_earlier_backwards_compatible_versions::Bool, allow_reresolve::Bool, kwargs::@Kwargs{io::IOContext{IO}}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:572 [5] kwcall(::@NamedTuple{julia_args::Cmd, io::IOContext{IO}}, ::typeof(Pkg.API.test), ctx::Pkg.Types.Context, pkgs::Vector{PackageSpec}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:548 [6] test(pkgs::Vector{PackageSpec}; io::IOContext{IO}, kwargs::@Kwargs{julia_args::Cmd}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:172 [7] kwcall(::@NamedTuple{julia_args::Cmd}, ::typeof(Pkg.API.test), pkgs::Vector{PackageSpec}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:161 [8] test(pkgs::Vector{String}; kwargs::@Kwargs{julia_args::Cmd}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:160 [9] test @ /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:160 [inlined] [10] kwcall(::@NamedTuple{julia_args::Cmd}, ::typeof(Pkg.API.test), pkg::String) @ Pkg.API /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:159 [11] top-level scope @ /PkgEval.jl/scripts/evaluate.jl:219 [12] include(mod::Module, _path::String) @ Base ./Base.jl:309 [13] exec_options(opts::Base.JLOptions) @ Base ./client.jl:344 [14] _start() @ Base ./client.jl:577 in expression starting at /PkgEval.jl/scripts/evaluate.jl:210 PkgEval failed after 667.14s: package tests unexpectedly errored