Package evaluation to test SIRIUS on Julia 1.14.0-DEV.1299 (6d6224db99*) started at 2025-11-25T17:05:42.961 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.91s ################################################################################ # Installation # Installing SIRIUS... Resolving package versions... 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 13.15s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... ┌ 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... 1257.9 ms ✓ GSL_jll 1558.1 ms ✓ Libxc_jll 1262.8 ms ✓ Fmt_jll 873.6 ms ✓ OpenBLAS32 4421.9 ms ✓ OpenMPI_jll 10614.0 ms ✓ MPI 4915.4 ms ✓ COSTA_jll 4907.5 ms ✓ SpFFT_jll 5350.5 ms ✓ HDF5_jll 4992.5 ms ✓ spla_jll 5165.2 ms ✓ SIRIUS_jll 6409.5 ms ✓ SIRIUS 12 dependencies successfully precompiled in 52 seconds. 54 already precompiled. Precompilation completed after 72.77s ################################################################################ # Testing # Testing SIRIUS Status `/tmp/jl_jiaoQP/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_jiaoQP/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 : Tue, 25 Nov 2025 17:08:39 [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) : 287 [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 : Tue, 25 Nov 2025 17:10:57 [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) : 289 [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 416.19s 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 534.6s: package tests unexpectedly errored