Package evaluation of SIRIUS on Julia 1.10.8 (92f03a4775*) started at 2025-02-25T07:59:24.085 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 5.03s ################################################################################ # Installation # Installing SIRIUS... Resolving package versions... Updating `~/.julia/environments/v1.10/Project.toml` [3581e6f0] + SIRIUS v0.1.0 Updating `~/.julia/environments/v1.10/Manifest.toml` [ffbed154] + DocStringExtensions v0.9.3 [692b3bcd] + JLLWrappers v1.7.0 [0f8b85d8] + JSON3 v1.14.1 [da04e1cc] + MPI v0.20.22 [3da0fdf6] + MPIPreferences v0.1.11 [51095b67] + OpenBLAS32 v0.1.0 [69de0a69] + Parsers v2.8.1 [eebad327] + PkgVersion v0.3.3 [aea7be01] + PrecompileTools v1.2.1 [21216c6a] + Preferences v1.4.3 [ae029012] + Requires v1.3.0 [3581e6f0] + SIRIUS v0.1.0 [856f2bd8] + StructTypes v1.11.0 [5f6e5a8a] + COSTA_jll v2.2.2+0 [f5851436] + FFTW_jll v3.3.10+3 ⌅ [1b77fbbe] + GSL_jll v2.7.2+0 ⌅ [0234f1f7] + HDF5_jll v1.14.3+3 [e33a78d0] + Hwloc_jll v2.12.0+0 [1d63c593] + LLVMOpenMP_jll v18.1.7+0 [a56a6d9d] + Libxc_jll v6.1.0+0 [7cb0a576] + MPICH_jll v4.3.0+0 [f1f71cc9] + MPItrampoline_jll v5.5.2+0 [9237b28f] + MicrosoftMPI_jll v10.1.4+3 ⌅ [656ef2d0] + OpenBLAS32_jll v0.3.24+0 ⌅ [fe0851c0] + OpenMPI_jll v4.1.6+0 [458c3c95] + OpenSSL_jll v3.0.16+0 [6b659922] + SIRIUS_jll v7.6.1+0 [8be71ea8] + SpFFT_jll v1.1.0+0 [477f73a3] + libaec_jll v1.1.3+0 [ef860afa] + pugixml_jll v1.14.1+0 [ac4a9f1e] + spglib_jll v2.4.0+0 [c0b6e1fa] + spla_jll v1.6.1+0 [0dad84c5] + ArgTools v1.1.1 [56f22d72] + Artifacts [2a0f44e3] + Base64 [ade2ca70] + Dates [8ba89e20] + Distributed [f43a241f] + Downloads v1.6.0 [7b1f6079] + FileWatching [b77e0a4c] + InteractiveUtils [4af54fe1] + LazyArtifacts [b27032c2] + LibCURL v0.6.4 [76f85450] + LibGit2 [8f399da3] + Libdl [37e2e46d] + LinearAlgebra [56ddb016] + Logging [d6f4376e] + Markdown [a63ad114] + Mmap [ca575930] + NetworkOptions v1.2.0 [44cfe95a] + Pkg v1.10.0 [de0858da] + Printf [3fa0cd96] + REPL [9a3f8284] + Random [ea8e919c] + SHA v0.7.0 [9e88b42a] + Serialization [6462fe0b] + Sockets [fa267f1f] + TOML v1.0.3 [a4e569a6] + Tar v1.10.0 [cf7118a7] + UUIDs [4ec0a83e] + Unicode [e66e0078] + CompilerSupportLibraries_jll v1.1.1+0 [deac9b47] + LibCURL_jll v8.4.0+0 [e37daf67] + LibGit2_jll v1.6.4+0 [29816b5a] + LibSSH2_jll v1.11.0+1 [c8ffd9c3] + MbedTLS_jll v2.28.2+1 [14a3606d] + MozillaCACerts_jll v2023.1.10 [4536629a] + OpenBLAS_jll v0.3.23+4 [83775a58] + Zlib_jll v1.2.13+1 [8e850b90] + libblastrampoline_jll v5.11.0+0 [8e850ede] + nghttp2_jll v1.52.0+1 [3f19e933] + p7zip_jll v17.4.0+2 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 15.46s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 39.85s ################################################################################ # Testing # Testing SIRIUS Status `/tmp/jl_EOIvOv/Project.toml` [0f8b85d8] JSON3 v1.14.1 [da04e1cc] MPI v0.20.22 [51095b67] OpenBLAS32 v0.1.0 [3581e6f0] SIRIUS v0.1.0 [f8b46487] TestItemRunner v1.1.0 [6b659922] SIRIUS_jll v7.6.1+0 [8f399da3] Libdl [8dfed614] Test Status `/tmp/jl_EOIvOv/Manifest.toml` [ffbed154] DocStringExtensions v0.9.3 [692b3bcd] JLLWrappers v1.7.0 [0f8b85d8] JSON3 v1.14.1 [da04e1cc] MPI v0.20.22 [3da0fdf6] MPIPreferences v0.1.11 [51095b67] OpenBLAS32 v0.1.0 [69de0a69] Parsers v2.8.1 [eebad327] PkgVersion v0.3.3 [aea7be01] PrecompileTools v1.2.1 [21216c6a] Preferences v1.4.3 [ae029012] Requires v1.3.0 [3581e6f0] SIRIUS v0.1.0 [856f2bd8] StructTypes v1.11.0 [f8b46487] TestItemRunner v1.1.0 [1c621080] TestItems v1.0.0 [5f6e5a8a] COSTA_jll v2.2.2+0 [f5851436] FFTW_jll v3.3.10+3 ⌅ [1b77fbbe] GSL_jll v2.7.2+0 ⌅ [0234f1f7] HDF5_jll v1.14.3+3 [e33a78d0] Hwloc_jll v2.12.0+0 [1d63c593] LLVMOpenMP_jll v18.1.7+0 [a56a6d9d] Libxc_jll v6.1.0+0 [7cb0a576] MPICH_jll v4.3.0+0 [f1f71cc9] MPItrampoline_jll v5.5.2+0 [9237b28f] MicrosoftMPI_jll v10.1.4+3 ⌅ [656ef2d0] OpenBLAS32_jll v0.3.24+0 ⌅ [fe0851c0] OpenMPI_jll v4.1.6+0 [458c3c95] OpenSSL_jll v3.0.16+0 [6b659922] SIRIUS_jll v7.6.1+0 [8be71ea8] SpFFT_jll v1.1.0+0 [477f73a3] libaec_jll v1.1.3+0 [ef860afa] pugixml_jll v1.14.1+0 [ac4a9f1e] spglib_jll v2.4.0+0 [c0b6e1fa] spla_jll v1.6.1+0 [0dad84c5] ArgTools v1.1.1 [56f22d72] Artifacts [2a0f44e3] Base64 [ade2ca70] Dates [8ba89e20] Distributed [f43a241f] Downloads v1.6.0 [7b1f6079] FileWatching [b77e0a4c] InteractiveUtils [4af54fe1] LazyArtifacts [b27032c2] LibCURL v0.6.4 [76f85450] LibGit2 [8f399da3] Libdl [37e2e46d] LinearAlgebra [56ddb016] Logging [d6f4376e] Markdown [a63ad114] Mmap [ca575930] NetworkOptions v1.2.0 [44cfe95a] Pkg v1.10.0 [de0858da] Printf [3fa0cd96] REPL [9a3f8284] Random [ea8e919c] SHA v0.7.0 [9e88b42a] Serialization [6462fe0b] Sockets [fa267f1f] TOML v1.0.3 [a4e569a6] Tar v1.10.0 [8dfed614] Test [cf7118a7] UUIDs [4ec0a83e] Unicode [e66e0078] CompilerSupportLibraries_jll v1.1.1+0 [deac9b47] LibCURL_jll v8.4.0+0 [e37daf67] LibGit2_jll v1.6.4+0 [29816b5a] LibSSH2_jll v1.11.0+1 [c8ffd9c3] MbedTLS_jll v2.28.2+1 [14a3606d] MozillaCACerts_jll v2023.1.10 [4536629a] OpenBLAS_jll v0.3.23+4 [83775a58] Zlib_jll v1.2.13+1 [8e850b90] libblastrampoline_jll v5.11.0+0 [8e850ede] nghttp2_jll v1.52.0+1 [3f19e933] p7zip_jll v17.4.0+2 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. Testing Running tests... SIRIUS 7.6.1, git hash: 63202622b85f0c5ac5d7a6d66ab21adb6dd573cd [info] SIRIUS version : 7.6.1 [info] git hash : 63202622b85f0c5ac5d7a6d66ab21adb6dd573cd [info] git branch : tags/v7.6.1 [info] build time : 1970-01-01 00:00:00 [info] start time : Tue, 25 Feb 2025 08:01:18 [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 : 132044812 [info] available memory (GB) : 503 [info] [fft] FFT context for density and potential [fft] ===================================== [fft] comm size : 1 [fft] plane wave cutoff : 24 [fft] grid size : 40 40 40 total : 64000 [fft] grid limits : -19 20 -19 20 -19 20 [fft] number of G-vectors within the cutoff : 9267 [fft] local number of G-vectors : 9267 [fft] number of G-shells : 497 [fft] [fft] FFT context for coarse grid [fft] ===================================== [fft] comm size : 1 [fft] plane wave cutoff : 12 [fft] grid size : 20 20 20 total : 8000 [fft] grid limits : -9 10 -9 10 -9 10 [fft] number of G-vectors within the cutoff : 1158 [fft] local number of G-vectors : 1158 [fft] number of G-shells : 79 [fft] [fft] [unit cell] lattice vectors [unit cell] a1 : -2.7080000000 2.7080000000 2.7080000000 [unit cell] a2 : 2.7080000000 -2.7080000000 2.7080000000 [unit cell] a3 : 2.7080000000 2.7080000000 -2.7080000000 [unit cell] reciprocal lattice vectors [unit cell] b1 : 0.0000000000 1.1601154555 1.1601154555 [unit cell] b2 : 1.1601154555 0.0000000000 1.1601154555 [unit cell] b3 : 1.1601154555 1.1601154555 0.0000000000 [unit cell] [unit cell] unit cell volume : 79.43391565 [a.u.^3] [unit cell] 1/sqrt(omega) : 0.11220107 [unit cell] MT volume : 0.00000000 ( 0.00%) [unit cell] IT volume : 79.43391565 (100.00%) [unit cell] [unit cell] number of atom types : 1 [unit cell] type id : 0 symbol : Fe mt_radius : 101.180238 num_atoms : 1 [unit cell] total number of atoms : 1 [unit cell] number of symmetry classes : 1 [unit cell] number of PAW atoms : 1 [unit cell] PAW atoms : 0 [unit cell] [unit cell] minimum bond length: 4.690394 [unit cell] [unit cell] total number of pseudo wave-functions: 13 [unit cell] [sym] space group number : 229 [sym] international symbol : Im-3m [sym] Hall symbol : -I 4 2 3 [sym] space group transformation matrix : [sym] -0.5000 0.5000 0.5000 [sym] 0.5000 -0.5000 0.5000 [sym] 0.5000 0.5000 -0.5000 [sym] space group origin shift : [sym] 0.0000 0.0000 0.0000 [sym] number of space group operations : 48 [sym] number of magnetic group operations : 48 [sym] metric tensor error: 3.5527e-15 [sym] rotation matrix error: 0.0000e+00 [atom type] label : Fe [atom type] -------------------------------------------------------------------------------- [atom type] symbol : Fe [atom type] name : [atom type] zn : 16 [atom type] mass : 0 [atom type] mt_radius : 101.18 [atom type] num_mt_points : 1191 [atom type] grid_origin : 3.50724e-05 [atom type] grid_name : external [atom type] [atom type] number of core electrons : 0 [atom type] number of valence electrons : 16 [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 : 5 [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}, {l: 2} [atom type] [info] total nuclear charge : 16 [info] number of core electrons : 0 [info] number of valence electrons : 16 [info] total number of electrons : 16 [info] extra charge : 0 [info] total number of aw basis functions : 18 [info] total number of lo basis functions : 0 [info] number of first-variational states : 10 [info] number of bands : 10 [info] number of spins : 2 [info] number of magnetic dimensions : 1 [info] number of spinor components : 1 [info] number of spinors per band index : 2 [info] lmax_apw : -1 [info] lmax_rho : -1 [info] lmax_pot : -1 [info] lmax_rf : 2 [info] smearing type : fermi_dirac [info] smearing width : 0.005 [info] cyclic block size : 8 [info] |G+k| cutoff : 6 [info] symmetry : true [info] so_correction : false [info] valence relativity : zora [info] core relativity : Dirac [info] standard eigen-value solver : LAPACK [info] generalized eigen-value solver : LAPACK [info] processing unit : CPU [info] [info] iterative solver : davidson [info] number of steps : 20 [info] subspace size : 2 [info] early restart ratio : 0.5 [info] precision_wf : fp64 [info] precision_hs : fp64 [info] mixer : anderson [info] mixing beta : 0.9 [info] max_history : 8 [info] use_hartree : true [info] [info] spglib version: 2.4.0 [info] HDF5 version: 1.14.3 [info] Libxc version: 6.1.0 [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_PZ : Perdew & Zunger [info] J. P. Perdew and A. Zunger., Phys. Rev. B 23, 5048 (1981) (10.1103/PhysRevB.23.5048) [info] [info] [info] memory consumption [info] ================== [info] approximate number of G+k vectors : 289 [info] approximate number of G vectors : 9271 [info] approximate number of coarse G vectors : 1158 [info] approximate size of wave-functions for each k-point: 0 Mb, 0 Mb/rank [info] approximate memory consumption of Davidson solver: 0 Mb/rank [info] approximate memory consumption of charge density augmentation: 48 Mb/rank [info] approximate memory consumption of FFT transforms: 1 Mb/rank [print_info] [print_info] total number of k-points : 2 [print_info] -------------------------------------------------------------------------------- [print_info] [print_info] ik vk weight num_gkvec [print_info] -------------------------------------------------------------------------------- [print_info] 0 0.2500 0.2500 0.2500 0.250000 276 [print_info] 1 0.7500 0.2500 0.2500 0.750000 293 [find] density_tol : 1e-09 [find] energy_tol : 1e-09 [find] iter_solver_tol (initial) : 0.01 [find] iter_solver_tol (target) : 1e-13 [find] num_dft_iter : 100 [find] [find] converged after 25 SCF iterations! [find] [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, 0.00000] 0.000000 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, 0.00000], magnitude : 0.000001 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.47268510 [find] : -17.67037083 [find] : -17.07382351 [find] : -0.00000000 [find] : 66.14795952 [find] one-electron contribution : -56.21405675 (Ha), -112.42811349 (Ry) [find] hartree contribution : 33.07397976 [find] xc contribution : -17.07382351 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05975890 [find] smearing (-TS) : -0.00632662 [find] SCF correction : 0.00000000 [find] Total energy : -162.28213088 (Ha), -324.56426177 (Ry) [find] Free energy (E-TS) : -162.28845750 (Ha), -324.57691501 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61268192 [find] ediff < 1.0e-8 = true fdiff < 1.0e-8 = true 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 : 7.6.1 [info] git hash : 63202622b85f0c5ac5d7a6d66ab21adb6dd573cd [info] git branch : tags/v7.6.1 [info] build time : 1970-01-01 00:00:00 [info] start time : Tue, 25 Feb 2025 08:01:58 [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 : 132044812 [info] available memory (GB) : 503 [info] [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] total number of aw basis functions : 486 [info] total number of lo basis functions : 7 [info] number of first-variational states : 10 [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] lmax_apw : 8 [info] lmax_rho : 8 [info] lmax_pot : 8 [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] symmetry : true [info] so_correction : false [info] valence relativity : none [info] core relativity : none [info] standard eigen-value solver : LAPACK [info] generalized eigen-value solver : LAPACK [info] processing unit : CPU [info] [info] iterative solver : exact [info] number of steps : 20 [info] subspace size : 2 [info] early restart ratio : 0.5 [info] precision_wf : fp64 [info] precision_hs : fp64 [info] mixer : anderson [info] mixing beta : 0.95 [info] max_history : 8 [info] use_hartree : false [info] [info] spglib version: 2.4.0 [info] HDF5 version: 1.14.3 [info] Libxc version: 6.1.0 [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 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 Warning in function "generate_lo_radial_functions" at /workspace/srcdir/SIRIUS/src/unit_cell/atom_symmetry_class.cpp:263 local orbital 0 is not zero at MT boundary atom symmetry class id : 1 (O) value : -2.82194e-08 number of MT points: 1000 MT radius: 0.817662 b_coeffs: -0.407157 -0.0472668 Warning in function "generate_lo_radial_functions" at /workspace/srcdir/SIRIUS/src/unit_cell/atom_symmetry_class.cpp:263 local orbital 2 is not zero at MT boundary atom symmetry class id : 1 (O) value : 3.45985e-09 number of MT points: 1000 MT radius: 0.817662 b_coeffs: -0.131283 -0.0482996 Warning in function "generate_lo_radial_functions" at /workspace/srcdir/SIRIUS/src/unit_cell/atom_symmetry_class.cpp:263 local orbital 1 is not zero at MT boundary atom symmetry class id : 1 (O) value : -3.58299e-08 number of MT points: 1000 MT radius: 0.817662 b_coeffs: -0.189807 0.262601 Warning in function "xc_rg_nonmagnetic" at /workspace/srcdir/SIRIUS/src/potential/xc.cpp:62 Interstitial charge density has negative values most negatve value : -0.000809771 Warning in function "xc_rg_nonmagnetic" at /workspace/srcdir/SIRIUS/src/potential/xc.cpp:62 Interstitial charge density has negative values most negatve value : -0.000676904 Warning in function "xc_rg_nonmagnetic" at /workspace/srcdir/SIRIUS/src/potential/xc.cpp:62 Interstitial charge density has negative values most negatve value : -0.000140796 Warning in function "xc_rg_nonmagnetic" at /workspace/srcdir/SIRIUS/src/potential/xc.cpp:62 Interstitial charge density has negative values most negatve value : -1.36493e-06 [find] [find] converged after 17 SCF iterations! [find] [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] 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:35 [2] Init(; threadlevel::Symbol, finalize_atexit::Bool, errors_return::Bool) @ MPI ~/.julia/packages/MPI/TKXAj/src/environment.jl:119 [3] Init() @ MPI ~/.julia/packages/MPI/TKXAj/src/environment.jl:114 [4] top-level scope @ ~/.julia/packages/SIRIUS/ebgHq/test/test2/test_scf.jl:7 [5] eval @ ./boot.jl:385 [inlined] [6] include_string(mapexpr::typeof(identity), mod::Module, code::String, filename::String) @ Base ./loading.jl:2146 [7] include_string(m::Module, txt::String, fname::String) @ Base ./loading.jl:2156 [8] #invokelatest#2 @ ./essentials.jl:892 [inlined] [9] invokelatest @ ./essentials.jl:889 [inlined] [10] #8 @ ~/.julia/packages/TestItemRunner/Q6zqe/src/TestItemRunner.jl:118 [inlined] [11] withpath(f::TestItemRunner.var"#8#12"{String, String, Module}, path::String) @ TestItemRunner ~/.julia/packages/TestItemRunner/Q6zqe/src/vendored_code.jl:7 [12] #7 @ ~/.julia/packages/TestItemRunner/Q6zqe/src/TestItemRunner.jl:117 [inlined] [13] cd(f::TestItemRunner.var"#7#11"{String, String, Module}, dir::String) @ Base.Filesystem ./file.jl:112 [14] 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/Q6zqe/src/TestItemRunner.jl:116 [15] run_tests(path::String; filter::Nothing, verbose::Bool) @ TestItemRunner ~/.julia/packages/TestItemRunner/Q6zqe/src/TestItemRunner.jl:221 [16] top-level scope @ ~/.julia/packages/SIRIUS/ebgHq/test/runtests_runner.jl:3 in expression starting at /home/pkgeval/.julia/packages/SIRIUS/ebgHq/test/test2/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 -g1 --startup-file=no --pkgimages=no /home/pkgeval/.julia/packages/SIRIUS/ebgHq/test/runtests_runner.jl`, ProcessExited(1)) [1] Stacktrace: [1] pipeline_error @ ./process.jl:565 [inlined] [2] run(::Cmd; wait::Bool) @ Base ./process.jl:480 [3] run(::Cmd) @ Base ./process.jl:477 [4] top-level scope @ ~/.julia/packages/SIRIUS/ebgHq/test/runtests.jl:36 [5] include(fname::String) @ Base.MainInclude ./client.jl:494 [6] top-level scope @ none:6 in expression starting at /home/pkgeval/.julia/packages/SIRIUS/ebgHq/test/runtests.jl:33 Testing failed after 265.67s ERROR: LoadError: Package SIRIUS errored during testing Stacktrace: [1] pkgerror(msg::String) @ Pkg.Types /opt/julia/share/julia/stdlib/v1.10/Pkg/src/Types.jl:70 [2] test(ctx::Pkg.Types.Context, pkgs::Vector{Pkg.Types.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/v1.10/Pkg/src/Operations.jl:2034 [3] test @ /opt/julia/share/julia/stdlib/v1.10/Pkg/src/Operations.jl:1915 [inlined] [4] test(ctx::Pkg.Types.Context, pkgs::Vector{Pkg.Types.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::Base.PipeEndpoint}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.10/Pkg/src/API.jl:444 [5] test(pkgs::Vector{Pkg.Types.PackageSpec}; io::Base.PipeEndpoint, kwargs::@Kwargs{julia_args::Cmd}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.10/Pkg/src/API.jl:159 [6] test @ /opt/julia/share/julia/stdlib/v1.10/Pkg/src/API.jl:147 [inlined] [7] #test#74 @ /opt/julia/share/julia/stdlib/v1.10/Pkg/src/API.jl:146 [inlined] [8] top-level scope @ /PkgEval.jl/scripts/evaluate.jl:219 in expression starting at /PkgEval.jl/scripts/evaluate.jl:210 PkgEval failed after 342.87s: package tests unexpectedly errored