Package evaluation to test SIRIUS on Julia 1.11.8 (29b3528cce*) started at 2026-01-20T08:18:00.596 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Activating project at `~/.julia/environments/v1.11` Set-up completed after 8.72s ################################################################################ # Installation # Installing SIRIUS... Resolving package versions... Updating `~/.julia/environments/v1.11/Project.toml` [3581e6f0] + SIRIUS v0.1.0 Updating `~/.julia/environments/v1.11/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 v1.2.1 [21216c6a] + Preferences v1.5.1 [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 [458c3c95] + OpenSSL_jll v3.5.4+0 [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 v2.7.0+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 v1.6.0 [7b1f6079] + FileWatching v1.11.0 [4af54fe1] + LazyArtifacts v1.11.0 [b27032c2] + LibCURL v0.6.4 [76f85450] + LibGit2 v1.11.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.11.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.2.0 [44cfe95a] + Pkg v1.11.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v0.7.0 [9e88b42a] + Serialization v1.11.0 [6462fe0b] + Sockets v1.11.0 [fa267f1f] + TOML v1.0.3 [a4e569a6] + Tar v1.10.0 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.1.1+0 [deac9b47] + LibCURL_jll v8.6.0+0 [e37daf67] + LibGit2_jll v1.7.2+0 [29816b5a] + LibSSH2_jll v1.11.0+1 [c8ffd9c3] + MbedTLS_jll v2.28.6+0 [14a3606d] + MozillaCACerts_jll v2023.12.12 [4536629a] + OpenBLAS_jll v0.3.27+1 [83775a58] + Zlib_jll v1.2.13+1 [8e850b90] + libblastrampoline_jll v5.11.0+0 [8e850ede] + nghttp2_jll v1.59.0+0 [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 12.42s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompiling project... 3794.1 ms ✓ SpFFT_jll 3616.9 ms ✓ COSTA_jll 3671.5 ms ✓ spla_jll 13209.7 ms ✓ SIRIUS_jll 26812.1 ms ✓ SIRIUS 5 dependencies successfully precompiled in 52 seconds. 63 already precompiled. Precompilation completed after 79.5s ################################################################################ # Testing # Testing SIRIUS Status `/tmp/jl_vmGxHq/Project.toml` [0f8b85d8] JSON3 v1.14.3 [da04e1cc] MPI v0.20.23 [51095b67] OpenBLAS32 v0.1.0 [3581e6f0] SIRIUS v0.1.0 [f8b46487] TestItemRunner v1.1.4 [6b659922] SIRIUS_jll v7.9.0+0 [8f399da3] Libdl v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_vmGxHq/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 v1.2.1 [21216c6a] Preferences v1.5.1 [ae029012] Requires v1.3.1 [3581e6f0] SIRIUS v0.1.0 [856f2bd8] StructTypes v1.11.0 [f8b46487] TestItemRunner v1.1.4 [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 [458c3c95] OpenSSL_jll v3.5.4+0 [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 v2.7.0+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 v1.6.0 [7b1f6079] FileWatching v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [4af54fe1] LazyArtifacts v1.11.0 [b27032c2] LibCURL v0.6.4 [76f85450] LibGit2 v1.11.0 [8f399da3] Libdl v1.11.0 [37e2e46d] LinearAlgebra v1.11.0 [56ddb016] Logging v1.11.0 [d6f4376e] Markdown v1.11.0 [a63ad114] Mmap v1.11.0 [ca575930] NetworkOptions v1.2.0 [44cfe95a] Pkg v1.11.0 [de0858da] Printf v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v0.7.0 [9e88b42a] Serialization v1.11.0 [6462fe0b] Sockets v1.11.0 [fa267f1f] TOML v1.0.3 [a4e569a6] Tar v1.10.0 [8dfed614] Test v1.11.0 [cf7118a7] UUIDs v1.11.0 [4ec0a83e] Unicode v1.11.0 [e66e0078] CompilerSupportLibraries_jll v1.1.1+0 [deac9b47] LibCURL_jll v8.6.0+0 [e37daf67] LibGit2_jll v1.7.2+0 [29816b5a] LibSSH2_jll v1.11.0+1 [c8ffd9c3] MbedTLS_jll v2.28.6+0 [14a3606d] MozillaCACerts_jll v2023.12.12 [4536629a] OpenBLAS_jll v0.3.27+1 [83775a58] Zlib_jll v1.2.13+1 [8e850b90] libblastrampoline_jll v5.11.0+0 [8e850ede] nghttp2_jll v1.59.0+0 [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 7.9.0, 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, 20 Jan 2026 08:21:12 [info] [info] number of MPI ranks : 1 [info] MPI grid : 1 1 [info] maximum number of OMP threads : 2 [info] number of MPI ranks per node : 1 [info] page size (Kb) : 4 [info] number of pages : 132044775 [info] total system memory (GB) : 503 [info] available memory (GB) : 306 [fft] FFT context for density and potential [fft] ===================================== [fft] comm size : 1 [fft] plane wave cutoff : 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] 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] total number of beta projectors : 18 [info] precision_wf : fp64 [info] precision_hs : fp64 [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] 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 : 0.9 [info] max_history : 8 [info] use_hartree : true [info] processing unit : CPU [info] [info] spglib version: 2.7.0 [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_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-function objects 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 Charges and magnetic moments -------------------------------------------------------------------------------- atom moment |moment| -------------------------------------------------------------------------------- 0 [ 0.00000, 0.00000, 0.26743] 0.267434 total charge : 16.000000 total moment : [ 0.00000, 0.00000, 0.26743], magnitude : 0.267434 [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] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, 0.08278] 0.082782 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, 0.23386], magnitude : 0.233861 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -9.11117172 [find] : -17.77191357 [find] : -17.15734022 [find] : -0.00094399 [find] : 67.17478922 [find] one-electron contribution : -57.76134687 (Ha), -115.52269373 (Ry) [find] hartree contribution : 33.58739461 [find] xc contribution : -17.15734022 [find] ewald contribution : -86.00847149 [find] PAW contribution : -35.99779637 [find] smearing (-TS) : -0.00582804 [find] SCF correction : 0.00000000 [find] Total energy : -163.33756034 (Ha), -326.67512068 (Ry) [find] Free energy (E-TS) : -163.34338838 (Ha), -326.68677677 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.60638788 [find] [find] iteration : 0, RMS : 7.190294801774e+00, energy difference : -1.633375603408e+02 [find] Hartree energy of density residual : 1.102480191823e-04 [find] bands are converged : true [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, 0.07759] 0.077592 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, 0.28038], magnitude : 0.280380 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.06768652 [find] : -17.41746905 [find] : -16.87271165 [find] : -0.00154916 [find] : 63.38592356 [find] one-electron contribution : -53.29333290 (Ha), -106.58666581 (Ry) [find] hartree contribution : 31.69296178 [find] xc contribution : -16.87271165 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05082549 [find] smearing (-TS) : -0.00546675 [find] SCF correction : 0.00000000 [find] Total energy : -160.53237975 (Ha), -321.06475950 (Ry) [find] Free energy (E-TS) : -160.53784650 (Ha), -321.07569300 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.64133553 [find] [find] iteration : 1, RMS : 5.824365514514e-01, energy difference : 2.805180589682e+00 [find] Hartree energy of density residual : 3.090118346140e-05 [find] bands are converged : true [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, 0.09213] 0.092130 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, 0.33436], magnitude : 0.334358 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -9.87254465 [find] : -17.64015065 [find] : -17.05126604 [find] : -0.00219815 [find] : 65.83245622 [find] one-electron contribution : -57.32580276 (Ha), -114.65160551 (Ry) [find] hartree contribution : 32.91622811 [find] xc contribution : -17.05126604 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05835794 [find] smearing (-TS) : -0.00849960 [find] SCF correction : 0.00000000 [find] Total energy : -163.52767011 (Ha), -327.05534022 (Ry) [find] Free energy (E-TS) : -163.53616971 (Ha), -327.07233943 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.52409506 [find] [find] iteration : 2, RMS : 9.895526064513e-01, energy difference : -2.995290360235e+00 [find] Hartree energy of density residual : 1.785480673500e-01 [find] bands are converged : true [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, 0.11592] 0.115919 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, 0.41922], magnitude : 0.419221 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.62834795 [find] : -17.63196205 [find] : -17.04568594 [find] : -0.00351766 [find] : 65.73665104 [find] one-electron contribution : -55.99256530 (Ha), -111.98513060 (Ry) [find] hartree contribution : 32.86832552 [find] xc contribution : -17.04568594 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05856670 [find] smearing (-TS) : -0.00616599 [find] SCF correction : 0.00000000 [find] Total energy : -162.23696391 (Ha), -324.47392783 (Ry) [find] Free energy (E-TS) : -162.24312990 (Ha), -324.48625981 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.60200130 [find] [find] iteration : 3, RMS : 1.290713778077e-01, energy difference : 1.290706197128e+00 [find] Hartree energy of density residual : 3.874439230443e-03 [find] bands are converged : true [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, 0.02767] 0.027666 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, 0.10164], magnitude : 0.101635 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.67549777 [find] : -17.67174759 [find] : -17.07509078 [find] : -0.00020573 [find] : 66.16863125 [find] one-electron contribution : -56.43601962 (Ha), -112.87203924 (Ry) [find] hartree contribution : 33.08431562 [find] xc contribution : -17.07509078 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05980004 [find] smearing (-TS) : -0.00627747 [find] SCF correction : 0.00000000 [find] Total energy : -162.49506631 (Ha), -324.99013262 (Ry) [find] Free energy (E-TS) : -162.50134378 (Ha), -325.00268756 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.59882609 [find] [find] iteration : 4, RMS : 1.629513262562e-01, energy difference : -2.581023965651e-01 [find] Hartree energy of density residual : 3.277983455955e-03 [find] bands are converged : true [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, -0.01352] 0.013520 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, -0.04779], magnitude : 0.047789 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.46270241 [find] : -17.66614490 [find] : -17.07048953 [find] : -0.00004748 [find] : 66.10298207 [find] one-electron contribution : -56.16320206 (Ha), -112.32640411 (Ry) [find] hartree contribution : 33.05149104 [find] xc contribution : -17.07048953 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05955603 [find] smearing (-TS) : -0.00623632 [find] SCF correction : 0.00000000 [find] Total energy : -162.25022807 (Ha), -324.50045614 (Ry) [find] Free energy (E-TS) : -162.25646439 (Ha), -324.51292878 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61321523 [find] [find] iteration : 5, RMS : 2.648576727717e-02, energy difference : 2.448382406779e-01 [find] Hartree energy of density residual : 8.374010751800e-07 [find] bands are converged : true [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, 0.01507] 0.015067 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, 0.05437], magnitude : 0.054372 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.49462046 [find] : -17.67095789 [find] : -17.07432679 [find] : -0.00005893 [find] : 66.15350328 [find] one-electron contribution : -56.24088940 (Ha), -112.48177881 (Ry) [find] hartree contribution : 33.07675164 [find] xc contribution : -17.07432679 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05981577 [find] smearing (-TS) : -0.00633630 [find] SCF correction : 0.00000000 [find] Total energy : -162.30675182 (Ha), -324.61350365 (Ry) [find] Free energy (E-TS) : -162.31308812 (Ha), -324.62617624 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61125253 [find] [find] iteration : 6, RMS : 1.870225265362e-02, energy difference : -5.652375421047e-02 [find] Hartree energy of density residual : 3.309520137741e-05 [find] bands are converged : true [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, -0.00012] 0.000125 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, -0.00034], magnitude : 0.000339 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.47003302 [find] : -17.67050558 [find] : -17.07393062 [find] : -0.00000001 [find] : 66.14932293 [find] one-electron contribution : -56.21263587 (Ha), -112.42527174 (Ry) [find] hartree contribution : 33.07466147 [find] xc contribution : -17.07393062 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05976981 [find] smearing (-TS) : -0.00630693 [find] SCF correction : 0.00000000 [find] Total energy : -162.28014632 (Ha), -324.56029265 (Ry) [find] Free energy (E-TS) : -162.28645326 (Ha), -324.57290652 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61283453 [find] [find] iteration : 7, RMS : 1.296492112493e-02, energy difference : 2.660549939907e-02 [find] Hartree energy of density residual : 4.963448724850e-07 [find] bands are converged : true [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, 0.00145] 0.001446 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, 0.00515], magnitude : 0.005148 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.47201810 [find] : -17.67039303 [find] : -17.07384107 [find] : -0.00000055 [find] : 66.14815680 [find] one-electron contribution : -56.21356357 (Ha), -112.42712714 (Ry) [find] hartree contribution : 33.07407840 [find] xc contribution : -17.07384107 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05976203 [find] smearing (-TS) : -0.00632610 [find] SCF correction : 0.00000000 [find] Total energy : -162.28155976 (Ha), -324.56311951 (Ry) [find] Free energy (E-TS) : -162.28788586 (Ha), -324.57577172 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61272538 [find] [find] iteration : 8, RMS : 5.682496108613e-04, energy difference : -1.413431845180e-03 [find] Hartree energy of density residual : 4.221202805252e-08 [find] bands are converged : true [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, 0.00013] 0.000130 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, 0.00045], magnitude : 0.000452 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.47258954 [find] : -17.67035661 [find] : -17.07381195 [find] : -0.00000000 [find] : 66.14781059 [find] one-electron contribution : -56.21382587 (Ha), -112.42765173 (Ry) [find] hartree contribution : 33.07390529 [find] xc contribution : -17.07381195 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05975740 [find] smearing (-TS) : -0.00632644 [find] SCF correction : 0.00000000 [find] Total energy : -162.28196141 (Ha), -324.56392282 (Ry) [find] Free energy (E-TS) : -162.28828785 (Ha), -324.57657569 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61268800 [find] [find] iteration : 9, RMS : 1.196347000216e-03, energy difference : -4.016537351674e-04 [find] Hartree energy of density residual : 6.216705770904e-10 [find] bands are converged : true [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, 0.00008] 0.000077 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, 0.00026], magnitude : 0.000260 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.47275892 [find] : -17.67035981 [find] : -17.07381473 [find] : -0.00000000 [find] : 66.14784630 [find] one-electron contribution : -56.21402812 (Ha), -112.42805624 (Ry) [find] hartree contribution : 33.07392315 [find] xc contribution : -17.07381473 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05975847 [find] smearing (-TS) : -0.00632671 [find] SCF correction : 0.00000000 [find] Total energy : -162.28214966 (Ha), -324.56429932 (Ry) [find] Free energy (E-TS) : -162.28847637 (Ha), -324.57695275 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61267722 [find] [find] iteration : 10, RMS : 1.149922968842e-04, energy difference : -1.882513105613e-04 [find] Hartree energy of density residual : 6.437050629563e-10 [find] bands are converged : true [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, -0.00000] 0.000001 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, -0.00001], magnitude : 0.000008 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.47274010 [find] : -17.67037225 [find] : -17.07382471 [find] : -0.00000000 [find] : 66.14797272 [find] one-electron contribution : -56.21412362 (Ha), -112.42824724 (Ry) [find] hartree contribution : 33.07398636 [find] xc contribution : -17.07382471 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05975947 [find] smearing (-TS) : -0.00632666 [find] SCF correction : 0.00000000 [find] Total energy : -162.28219293 (Ha), -324.56438586 (Ry) [find] Free energy (E-TS) : -162.28851959 (Ha), -324.57703919 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61267833 [find] [find] iteration : 11, RMS : 7.352129154926e-05, energy difference : -4.326814075739e-05 [find] Hartree energy of density residual : 2.193153780724e-10 [find] bands are converged : true [find] iterative solver converged : false [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 : -8.47267806 [find] : -17.67037186 [find] : -17.07382439 [find] : -0.00000000 [find] : 66.14796884 [find] one-electron contribution : -56.21405807 (Ha), -112.42811615 (Ry) [find] hartree contribution : 33.07398442 [find] xc contribution : -17.07382439 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05975938 [find] smearing (-TS) : -0.00632661 [find] SCF correction : 0.00000000 [find] Total energy : -162.28212891 (Ha), -324.56425782 (Ry) [find] Free energy (E-TS) : -162.28845552 (Ha), -324.57691104 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61268236 [find] [find] iteration : 12, RMS : 6.067639779349e-06, energy difference : 6.401880139606e-05 [find] Hartree energy of density residual : 6.787854948420e-12 [find] bands are converged : true [find] iterative solver converged : true [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 : -8.47268004 [find] : -17.67037085 [find] : -17.07382354 [find] : -0.00000000 [find] : 66.14795894 [find] one-electron contribution : -56.21405112 (Ha), -112.42810224 (Ry) [find] hartree contribution : 33.07397947 [find] xc contribution : -17.07382354 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05975913 [find] smearing (-TS) : -0.00632661 [find] SCF correction : 0.00000000 [find] Total energy : -162.28212581 (Ha), -324.56425161 (Ry) [find] Free energy (E-TS) : -162.28845242 (Ha), -324.57690484 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61268223 [find] [find] iteration : 13, RMS : 5.320509148479e-06, energy difference : 3.103688271722e-06 [find] Hartree energy of density residual : 3.707154696958e-12 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, -0.00000] 0.000001 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, -0.00000], magnitude : 0.000004 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.47268511 [find] : -17.67036980 [find] : -17.07382266 [find] : -0.00000000 [find] : 66.14794853 [find] one-electron contribution : -56.21404678 (Ha), -112.42809356 (Ry) [find] hartree contribution : 33.07397427 [find] xc contribution : -17.07382266 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05975883 [find] smearing (-TS) : -0.00632662 [find] SCF correction : 0.00000000 [find] Total energy : -162.28212550 (Ha), -324.56425100 (Ry) [find] Free energy (E-TS) : -162.28845212 (Ha), -324.57690424 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61268191 [find] [find] iteration : 14, RMS : 1.622855403848e-06, energy difference : 3.078055499373e-07 [find] Hartree energy of density residual : 9.179755048048e-14 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, -0.00000] 0.000001 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, -0.00000], magnitude : 0.000003 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.47269049 [find] : -17.67037024 [find] : -17.07382303 [find] : -0.00000000 [find] : 66.14795292 [find] one-electron contribution : -56.21405613 (Ha), -112.42811225 (Ry) [find] hartree contribution : 33.07397646 [find] xc contribution : -17.07382303 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05975895 [find] smearing (-TS) : -0.00632663 [find] SCF correction : 0.00000000 [find] Total energy : -162.28213314 (Ha), -324.56426629 (Ry) [find] Free energy (E-TS) : -162.28845977 (Ha), -324.57691954 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61268158 [find] [find] iteration : 15, RMS : 1.815358856041e-06, energy difference : -7.643317701422e-06 [find] Hartree energy of density residual : 3.282838466165e-13 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, -0.00000] 0.000001 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, -0.00000], magnitude : 0.000003 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.47268823 [find] : -17.67037032 [find] : -17.07382310 [find] : -0.00000000 [find] : 66.14795372 [find] one-electron contribution : -56.21405458 (Ha), -112.42810917 (Ry) [find] hartree contribution : 33.07397686 [find] xc contribution : -17.07382310 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05975895 [find] smearing (-TS) : -0.00632662 [find] SCF correction : 0.00000000 [find] Total energy : -162.28213127 (Ha), -324.56426253 (Ry) [find] Free energy (E-TS) : -162.28845789 (Ha), -324.57691578 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61268172 [find] [find] iteration : 16, RMS : 7.122142182722e-07, energy difference : 1.877369470549e-06 [find] Hartree energy of density residual : 9.405159433085e-14 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, -0.00000] 0.000001 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, -0.00000], magnitude : 0.000003 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.47268784 [find] : -17.67037041 [find] : -17.07382317 [find] : -0.00000000 [find] : 66.14795463 [find] one-electron contribution : -56.21405503 (Ha), -112.42811005 (Ry) [find] hartree contribution : 33.07397732 [find] xc contribution : -17.07382317 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05975896 [find] smearing (-TS) : -0.00632662 [find] SCF correction : 0.00000000 [find] Total energy : -162.28213133 (Ha), -324.56426266 (Ry) [find] Free energy (E-TS) : -162.28845795 (Ha), -324.57691591 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61268174 [find] [find] iteration : 17, RMS : 5.575431565541e-07, energy difference : -6.528992457788e-08 [find] Hartree energy of density residual : 5.230106292369e-14 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, -0.00000] 0.000001 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, -0.00000], magnitude : 0.000003 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.47268739 [find] : -17.67037048 [find] : -17.07382324 [find] : -0.00000000 [find] : 66.14795538 [find] one-electron contribution : -56.21405525 (Ha), -112.42811049 (Ry) [find] hartree contribution : 33.07397769 [find] xc contribution : -17.07382324 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05975896 [find] smearing (-TS) : -0.00632662 [find] SCF correction : 0.00000000 [find] Total energy : -162.28213124 (Ha), -324.56426249 (Ry) [find] Free energy (E-TS) : -162.28845787 (Ha), -324.57691573 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61268177 [find] [find] iteration : 18, RMS : 3.911948485518e-07, energy difference : 8.642251714264e-08 [find] Hartree energy of density residual : 2.348264416467e-14 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, -0.00000] 0.000001 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, -0.00000], magnitude : 0.000003 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.47268703 [find] : -17.67037060 [find] : -17.07382334 [find] : -0.00000000 [find] : 66.14795658 [find] one-electron contribution : -56.21405597 (Ha), -112.42811193 (Ry) [find] hartree contribution : 33.07397829 [find] xc contribution : -17.07382334 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05975897 [find] smearing (-TS) : -0.00632662 [find] SCF correction : 0.00000000 [find] Total energy : -162.28213147 (Ha), -324.56426294 (Ry) [find] Free energy (E-TS) : -162.28845809 (Ha), -324.57691618 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61268180 [find] [find] iteration : 19, RMS : 2.504212934092e-07, energy difference : -2.257106359593e-07 [find] Hartree energy of density residual : 4.270391687267e-15 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, -0.00000] 0.000001 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, -0.00000], magnitude : 0.000003 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.47268644 [find] : -17.67037062 [find] : -17.07382335 [find] : -0.00000000 [find] : 66.14795674 [find] one-electron contribution : -56.21405552 (Ha), -112.42811104 (Ry) [find] hartree contribution : 33.07397837 [find] xc contribution : -17.07382335 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05975897 [find] smearing (-TS) : -0.00632662 [find] SCF correction : 0.00000000 [find] Total energy : -162.28213096 (Ha), -324.56426192 (Ry) [find] Free energy (E-TS) : -162.28845758 (Ha), -324.57691516 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61268183 [find] [find] iteration : 20, RMS : 2.584454976190e-08, energy difference : 5.102012039515e-07 [find] Hartree energy of density residual : 1.918331879079e-17 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, -0.00000] 0.000001 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, -0.00000], magnitude : 0.000003 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.47268636 [find] : -17.67037062 [find] : -17.07382335 [find] : -0.00000000 [find] : 66.14795670 [find] one-electron contribution : -56.21405541 (Ha), -112.42811082 (Ry) [find] hartree contribution : 33.07397835 [find] xc contribution : -17.07382335 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05975897 [find] smearing (-TS) : -0.00632662 [find] SCF correction : 0.00000000 [find] Total energy : -162.28213086 (Ha), -324.56426173 (Ry) [find] Free energy (E-TS) : -162.28845748 (Ha), -324.57691497 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61268184 [find] [find] iteration : 21, RMS : 7.163037322313e-09, energy difference : 9.585312454874e-08 [find] Hartree energy of density residual : 2.937199286303e-18 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, -0.00000] 0.000001 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, -0.00000], magnitude : 0.000003 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.47268638 [find] : -17.67037062 [find] : -17.07382335 [find] : -0.00000000 [find] : 66.14795670 [find] one-electron contribution : -56.21405543 (Ha), -112.42811086 (Ry) [find] hartree contribution : 33.07397835 [find] xc contribution : -17.07382335 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05975897 [find] smearing (-TS) : -0.00632662 [find] SCF correction : 0.00000000 [find] Total energy : -162.28213088 (Ha), -324.56426176 (Ry) [find] Free energy (E-TS) : -162.28845750 (Ha), -324.57691501 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61268184 [find] [find] iteration : 22, RMS : 9.403226570827e-11, energy difference : -1.777624447641e-08 [find] Hartree energy of density residual : 5.116896664339e-22 [find] bands are converged : true [find] iterative solver converged : true [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, -0.00000] 0.000001 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, -0.00000], magnitude : 0.000003 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.47268638 [find] : -17.67037062 [find] : -17.07382335 [find] : -0.00000000 [find] : 66.14795670 [find] one-electron contribution : -56.21405543 (Ha), -112.42811086 (Ry) [find] hartree contribution : 33.07397835 [find] xc contribution : -17.07382335 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05975897 [find] smearing (-TS) : -0.00632662 [find] SCF correction : 0.00000000 [find] Total energy : -162.28213088 (Ha), -324.56426176 (Ry) [find] Free energy (E-TS) : -162.28845750 (Ha), -324.57691501 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61268184 [find] [find] iteration : 23, RMS : 1.537638943460e-11, energy difference : -1.540456651128e-10 [find] Hartree energy of density residual : 7.910628443935e-24 [find] bands are converged : true [find] iterative solver converged : true [find] [find] converged after 24 SCF iterations! [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, -0.00000] 0.000001 [find] [find] total charge : 16.000000 [find] total moment : [ 0.00000, 0.00000, -0.00000], magnitude : 0.000003 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.47268638 [find] : -17.67037062 [find] : -17.07382335 [find] : -0.00000000 [find] : 66.14795670 [find] one-electron contribution : -56.21405543 (Ha), -112.42811086 (Ry) [find] hartree contribution : 33.07397835 [find] xc contribution : -17.07382335 [find] ewald contribution : -86.00847149 [find] PAW contribution : -36.05975897 [find] smearing (-TS) : -0.00632662 [find] SCF correction : 0.00000000 [find] Total energy : -162.28213088 (Ha), -324.56426176 (Ry) [find] Free energy (E-TS) : -162.28845750 (Ha), -324.57691501 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61268184 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 : 7.9.0 [info] git hash : 9c06388717b2a835a931cc5100cb5c450ee8e2f7 [info] git branch : tags/v7.9.0 [info] build time : 1970-01-01 00:00:00 [info] start time : Tue, 20 Jan 2026 08:21:58 [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 : 132044775 [info] total system memory (GB) : 503 [info] available memory (GB) : 309 [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: 2.7.0 [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] ediff < 1.0e-8 = true Testing SIRIUS SCF #2:: Error During Test at /home/pkgeval/.julia/packages/SIRIUS/ebgHq/test/test2/test_scf.jl:2 Got exception outside of a @test 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/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/test2/test_scf.jl:7 [5] eval @ ./boot.jl:430 [inlined] [6] include_string(mapexpr::typeof(identity), mod::Module, code::String, filename::String) @ Base ./loading.jl:2777 [7] include_string(m::Module, txt::String, fname::String) @ Base ./loading.jl:2787 [8] #invokelatest#2 @ ./essentials.jl:1055 [inlined] [9] invokelatest @ ./essentials.jl:1052 [inlined] [10] #8 @ ~/.julia/packages/TestItemRunner/ax5HJ/src/TestItemRunner.jl:119 [inlined] [11] withpath(f::TestItemRunner.var"#8#12"{String, String, Module}, path::String) @ TestItemRunner ~/.julia/packages/TestItemRunner/ax5HJ/src/vendored_code.jl:7 [12] #7 @ ~/.julia/packages/TestItemRunner/ax5HJ/src/TestItemRunner.jl:118 [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/ax5HJ/src/TestItemRunner.jl:117 [15] run_tests(path::String; filter::Nothing, verbose::Bool) @ TestItemRunner ~/.julia/packages/TestItemRunner/ax5HJ/src/TestItemRunner.jl:230 [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 Test Summary: | Pass Error Total Time Package | 4 1 5 4m08.8s test/test1/test_scf.jl | 3 3 51.8s Testing SIRIUS SCF #1: | 3 3 51.7s test set | 3 3 17.0s test/test3/test_scf.jl | 1 1 3m13.7s Testing SIRIUS SCF #3: | 1 1 3m13.7s test set | 1 1 0.1s test/test2/test_scf.jl | 1 1 3.4s Testing SIRIUS SCF #2: | 1 1 3.4s ERROR: LoadError: Some tests did not pass: 4 passed, 0 failed, 1 errored, 0 broken. 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:598 [inlined] [2] run(::Cmd; wait::Bool) @ Base ./process.jl:513 [3] run(::Cmd) @ Base ./process.jl:510 [4] top-level scope @ ~/.julia/packages/SIRIUS/ebgHq/test/runtests.jl:36 [5] include(fname::String) @ Main ./sysimg.jl:38 [6] top-level scope @ none:6 in expression starting at /home/pkgeval/.julia/packages/SIRIUS/ebgHq/test/runtests.jl:33 Testing failed after 338.6s ERROR: LoadError: Package SIRIUS errored during testing Stacktrace: [1] pkgerror(msg::String) @ Pkg.Types /opt/julia/share/julia/stdlib/v1.11/Pkg/src/Types.jl:68 [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/v1.11/Pkg/src/Operations.jl:2128 [3] test @ /opt/julia/share/julia/stdlib/v1.11/Pkg/src/Operations.jl:2011 [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::IOContext{IO}}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.11/Pkg/src/API.jl:481 [5] test(pkgs::Vector{Pkg.Types.PackageSpec}; io::IOContext{IO}, kwargs::@Kwargs{julia_args::Cmd}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.11/Pkg/src/API.jl:159 [6] test @ /opt/julia/share/julia/stdlib/v1.11/Pkg/src/API.jl:147 [inlined] [7] #test#74 @ /opt/julia/share/julia/stdlib/v1.11/Pkg/src/API.jl:146 [inlined] [8] top-level scope @ /PkgEval.jl/scripts/evaluate.jl:223 in expression starting at /PkgEval.jl/scripts/evaluate.jl:214 PkgEval failed after 453.91s: package tests unexpectedly errored