Package evaluation to test DFControl on Julia 1.11.7 (58327cce5e*) started at 2025-10-29T01:55:28.412 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.72s ################################################################################ # Installation # Installing DFControl... Resolving package versions... Installed RemoteHPC ─ v0.3.31 Installed DFControl ─ v0.6.1 Updating `~/.julia/environments/v1.11/Project.toml` [1e31e15d] + DFControl v0.6.1 Updating `~/.julia/environments/v1.11/Manifest.toml` [a4c015fc] + ANSIColoredPrinters v0.0.1 [9e28174c] + BinDeps v1.0.2 [190e46ec] + BinaryTraits v0.7.0 [d1d4a3ce] + BitFlags v0.1.9 ⌅ [da1fd8a2] + CodeTracking v1.3.9 [944b1d66] + CodecZlib v0.7.8 ⌅ [3da002f7] + ColorTypes v0.11.5 ⌅ [5ae59095] + Colors v0.12.11 [34da2185] + Compat v4.18.1 [f0e56b4a] + ConcurrentUtilities v2.5.0 [a8cc5b0e] + Crayons v4.1.1 [1e31e15d] + DFControl v0.6.1 ⌅ [864edb3b] + DataStructures v0.18.22 [8bb1440f] + DelimitedFiles v1.9.1 [460bff9d] + ExceptionUnwrapping v0.1.11 [e2ba6199] + ExprTools v0.1.10 [5789e2e9] + FileIO v1.17.1 [53c48c17] + FixedPointNumbers v0.8.5 [cd3eb016] + HTTP v1.10.19 ⌅ [033835bb] + JLD2 v0.4.55 [692b3bcd] + JLLWrappers v1.7.1 ⌅ [682c06a0] + JSON v0.21.4 [0f8b85d8] + JSON3 v1.14.3 [7d188eb4] + JSONSchema v1.5.0 [e6f89c97] + LoggingExtras v1.2.0 [1914dd2f] + MacroTools v0.5.16 [739be429] + MbedTLS v1.1.9 [e89f7d12] + Media v0.5.0 [4d8831e6] + OpenSSL v1.5.0 [bac558e1] + OrderedCollections v1.8.1 ⌅ [df9a0d86] + Oxygen v1.1.7 [d96e819e] + Parameters v0.12.3 [69de0a69] + Parsers v2.8.3 ⌅ [aea7be01] + PrecompileTools v1.2.1 [21216c6a] + Preferences v1.5.0 [92933f4c] + ProgressMeter v1.11.0 [3cdcf5f2] + RecipesBase v1.3.4 [189a3867] + Reexport v1.2.2 [c4f2a1c4] + RemoteHPC v0.3.31 [ae029012] + Requires v1.3.1 [777ac1f9] + SimpleBufferStream v1.2.0 [66db9d55] + SnoopPrecompile v1.0.3 [90137ffa] + StaticArrays v1.9.15 [1e83bf80] + StaticArraysCore v1.4.4 [10745b16] + Statistics v1.11.1 [69024149] + StringEncodings v0.3.7 [856f2bd8] + StructTypes v1.11.0 ⌅ [1b6eb727] + SwaggerMarkdown v0.2.1 [b189fb0b] + ThreadPools v2.1.1 [3bb67fe8] + TranscodingStreams v0.11.3 [30578b45] + URIParser v0.4.1 [5c2747f8] + URIs v1.6.1 [3a884ed6] + UnPack v1.0.2 [1986cc42] + Unitful v1.25.1 [a7773ee8] + UnitfulAtomic v1.0.0 [ddb6d928] + YAML v0.4.14 [94ce4f54] + Libiconv_jll v1.18.0+0 ⌅ [9bd350c2] + OpenSSH_jll v8.9.0+1 ⌅ [458c3c95] + OpenSSL_jll v1.1.23+1 [214eeab7] + fzf_jll v0.61.1+0 [ac4a9f1e] + spglib_jll v2.6.0+0 [0dad84c5] + ArgTools v1.1.2 [56f22d72] + Artifacts v1.11.0 [2a0f44e3] + Base64 v1.11.0 [ade2ca70] + Dates v1.11.0 [8ba89e20] + Distributed v1.11.0 [f43a241f] + Downloads v1.6.0 [7b1f6079] + FileWatching v1.11.0 [b77e0a4c] + InteractiveUtils 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 [3fa0cd96] + REPL v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v0.7.0 [9e88b42a] + Serialization v1.11.0 [6462fe0b] + Sockets v1.11.0 [f489334b] + StyledStrings v1.11.0 [fa267f1f] + TOML v1.0.3 [a4e569a6] + Tar v1.10.0 [8dfed614] + Test v1.11.0 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.1.1+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` Building RemoteHPC → `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/a944797808499cb63982b14c42c7cb198d0deb20/build.log` Building DFControl → `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/3a176edbda1bd6739b06151358f60a748cee6bce/build.log` Installation completed after 54.6s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 291.77s ################################################################################ # Testing # Testing DFControl Status `/tmp/jl_ubDAln/Project.toml` [a4c015fc] ANSIColoredPrinters v0.0.1 [9e28174c] BinDeps v1.0.2 ⌅ [da1fd8a2] CodeTracking v1.3.9 ⌅ [5ae59095] Colors v0.12.11 [a8cc5b0e] Crayons v4.1.1 [1e31e15d] DFControl v0.6.1 [8bb1440f] DelimitedFiles v1.9.1 [cd3eb016] HTTP v1.10.19 ⌅ [033835bb] JLD2 v0.4.55 [0f8b85d8] JSON3 v1.14.3 [e6f89c97] LoggingExtras v1.2.0 [e89f7d12] Media v0.5.0 [d96e819e] Parameters v0.12.3 ⌅ [aea7be01] PrecompileTools v1.2.1 [92933f4c] ProgressMeter v1.11.0 [189a3867] Reexport v1.2.2 [c4f2a1c4] RemoteHPC v0.3.31 [ae029012] Requires v1.3.1 [90137ffa] StaticArrays v1.9.15 [856f2bd8] StructTypes v1.11.0 [b189fb0b] ThreadPools v2.1.1 [a7773ee8] UnitfulAtomic v1.0.0 [214eeab7] fzf_jll v0.61.1+0 [ac4a9f1e] spglib_jll v2.6.0+0 [ade2ca70] Dates v1.11.0 [8ba89e20] Distributed v1.11.0 [37e2e46d] LinearAlgebra v1.11.0 [44cfe95a] Pkg v1.11.0 [3fa0cd96] REPL v1.11.0 [6462fe0b] Sockets v1.11.0 [8dfed614] Test v1.11.0 [cf7118a7] UUIDs v1.11.0 Status `/tmp/jl_ubDAln/Manifest.toml` [a4c015fc] ANSIColoredPrinters v0.0.1 [9e28174c] BinDeps v1.0.2 [190e46ec] BinaryTraits v0.7.0 [d1d4a3ce] BitFlags v0.1.9 ⌅ [da1fd8a2] CodeTracking v1.3.9 [944b1d66] CodecZlib v0.7.8 ⌅ [3da002f7] ColorTypes v0.11.5 ⌅ [5ae59095] Colors v0.12.11 [34da2185] Compat v4.18.1 [f0e56b4a] ConcurrentUtilities v2.5.0 [a8cc5b0e] Crayons v4.1.1 [1e31e15d] DFControl v0.6.1 ⌅ [864edb3b] DataStructures v0.18.22 [8bb1440f] DelimitedFiles v1.9.1 [460bff9d] ExceptionUnwrapping v0.1.11 [e2ba6199] ExprTools v0.1.10 [5789e2e9] FileIO v1.17.1 [53c48c17] FixedPointNumbers v0.8.5 [cd3eb016] HTTP v1.10.19 ⌅ [033835bb] JLD2 v0.4.55 [692b3bcd] JLLWrappers v1.7.1 ⌅ [682c06a0] JSON v0.21.4 [0f8b85d8] JSON3 v1.14.3 [7d188eb4] JSONSchema v1.5.0 [e6f89c97] LoggingExtras v1.2.0 [1914dd2f] MacroTools v0.5.16 [739be429] MbedTLS v1.1.9 [e89f7d12] Media v0.5.0 [4d8831e6] OpenSSL v1.5.0 [bac558e1] OrderedCollections v1.8.1 ⌅ [df9a0d86] Oxygen v1.1.7 [d96e819e] Parameters v0.12.3 [69de0a69] Parsers v2.8.3 ⌅ [aea7be01] PrecompileTools v1.2.1 [21216c6a] Preferences v1.5.0 [92933f4c] ProgressMeter v1.11.0 [3cdcf5f2] RecipesBase v1.3.4 [189a3867] Reexport v1.2.2 [c4f2a1c4] RemoteHPC v0.3.31 [ae029012] Requires v1.3.1 [777ac1f9] SimpleBufferStream v1.2.0 [66db9d55] SnoopPrecompile v1.0.3 [90137ffa] StaticArrays v1.9.15 [1e83bf80] StaticArraysCore v1.4.4 [10745b16] Statistics v1.11.1 [69024149] StringEncodings v0.3.7 [856f2bd8] StructTypes v1.11.0 ⌅ [1b6eb727] SwaggerMarkdown v0.2.1 [b189fb0b] ThreadPools v2.1.1 [3bb67fe8] TranscodingStreams v0.11.3 [30578b45] URIParser v0.4.1 [5c2747f8] URIs v1.6.1 [3a884ed6] UnPack v1.0.2 [1986cc42] Unitful v1.25.1 [a7773ee8] UnitfulAtomic v1.0.0 [ddb6d928] YAML v0.4.14 [94ce4f54] Libiconv_jll v1.18.0+0 ⌅ [9bd350c2] OpenSSH_jll v8.9.0+1 ⌅ [458c3c95] OpenSSL_jll v1.1.23+1 [214eeab7] fzf_jll v0.61.1+0 [ac4a9f1e] spglib_jll v2.6.0+0 [0dad84c5] ArgTools v1.1.2 [56f22d72] Artifacts v1.11.0 [2a0f44e3] Base64 v1.11.0 [ade2ca70] Dates v1.11.0 [8ba89e20] Distributed v1.11.0 [f43a241f] Downloads v1.6.0 [7b1f6079] FileWatching v1.11.0 [b77e0a4c] InteractiveUtils 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 [3fa0cd96] REPL v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v0.7.0 [9e88b42a] Serialization v1.11.0 [6462fe0b] Sockets v1.11.0 [f489334b] StyledStrings v1.11.0 [fa267f1f] TOML v1.0.3 [a4e569a6] Tar v1.10.0 [8dfed614] Test v1.11.0 [cf7118a7] UUIDs v1.11.0 [4ec0a83e] Unicode v1.11.0 [e66e0078] CompilerSupportLibraries_jll v1.1.1+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... WARNING: Method definition config_path(Any...) in module RemoteHPC at /home/pkgeval/.julia/packages/RemoteHPC/V9xWa/src/RemoteHPC.jl:28 overwritten in module Main at /home/pkgeval/.julia/packages/DFControl/lgihG/test/runtests.jl:10. ____ / __ \_ ____ ______ ____ ____ / / / / |/_/ / / / __ `/ _ \/ __ \ / /_/ /> ecutwfc: └ set to: 40.0 ┌ Info: scf: -> ecutwfc: └ set to: 40.0 ┌ Info: vcrelax: -> occupations: └ set to: smearing ┌ Info: scf: -> occupations: └ set to: smearing ┌ Info: vcrelax: -> degauss: └ set to: 0.01 ┌ Info: scf: -> degauss: └ set to: 0.01 ┌ Info: vcrelax: -> conv_thr: └ set to: 1.0e-6 ┌ Info: scf: -> conv_thr: └ set to: 1.0e-6 ┌ Info: vcrelax: -> nbnd: └ set to: 18 ┌ Info: scf: -> nbnd: └ set to: 18 ┌ Info: │ name = bands │ infile = bands.in └ outfile = bands.out ┌ Info: │ name = nscf │ infile = nscf.in └ outfile = nscf.out ┌ Info: │ name = projwfc │ infile = projwfc.in └ outfile = projwfc.out [ Info: Job version: 0 => 1. ┌ Info: No energy cutoff was specified in the scf calculation. └ Calculated ψcut=41.0. Job(name: Ni, dir: /home/pkgeval/.julia/packages/DFControl/lgihG/test/testassets/test_job, server: DFControl-primary-WeH99th8, calcs: 5; ["vcrelax", "scf", "bands", "nscf", "projwfc"])┌ Info: vcrelax: -> ecutwfc: └ 41.0 set to: 40.0 ┌ Info: scf: -> ecutwfc: └ 41.0 set to: 40.0 ┌ Info: bands: -> ecutwfc: └ 41.0 set to: 40.0 ┌ Info: nscf: -> ecutwfc: └ 41.0 set to: 40.0 ┌ Warning: ecutwfc could not be found in allowed flags, │ please set it manually using .flags[ecutwfc] = 40.0 └ @ DFControl.Calculations ~/.julia/packages/DFControl/lgihG/src/Calculations/calculation.jl:316 [ Info: Job version: 1 => 1. [ Info: Renamed atom from Ni to Ni1 in order to distinguish different magnetization species. ┌ Info: 'nosym' flag was not set in the nscf calculation. │ If this was not intended please set it and rerun the nscf calculation. └ This generally gives errors because of omitted kpoints, needed for pw2wannier90.x ┌ Warning: `e.exec` will be deprecated. Use `exec(e)` instead. │ caller = ip:0x0 └ @ Core :-1 [ Info: Valid projwfc output found, using 1.1e-5 as the dos threshold. [ Info: Spin polarized calculation found (inferred from nscf calculation). [ Info: num_wann=18 (inferred from provided projections). [ Info: mp_grid=5 5 5 (inferred from nscf calculation). ┌ Info: wanup: -> spin: └ set to: up ┌ Info: wandn: -> spin: └ set to: down [ Info: num_wann=18 (inferred from provided projections). [ Info: num_wann=18 (inferred from provided projections). [ Info: Job version: 1 => 2. ┌ Info: vcrelax: -> ion_dynamics: └ bfgs set to: bfgs ┌ Info: vcrelax: -> verbosity: └ high set to: high ┌ Info: vcrelax: -> calculation: └ vc-relax set to: vc-relax ┌ Info: vcrelax: -> cell_dynamics: └ bfgs set to: bfgs ┌ Info: vcrelax: -> occupations: └ smearing set to: smearing ┌ Info: scf: -> verbosity: └ high set to: high ┌ Info: scf: -> calculation: └ scf set to: scf ┌ Info: scf: -> occupations: └ smearing set to: smearing ┌ Info: bands: -> verbosity: └ high set to: high ┌ Info: bands: -> calculation: └ bands set to: bands ┌ Info: bands: -> occupations: └ smearing set to: smearing ┌ Info: nscf: -> verbosity: └ high set to: high ┌ Info: nscf: -> calculation: └ nscf set to: nscf ┌ Info: nscf: -> occupations: └ smearing set to: smearing [ Info: Job version: 1 => 3. ┌ Info: vcrelax: -> ion_dynamics: └ bfgs set to: bfgs ┌ Info: vcrelax: -> verbosity: └ high set to: high ┌ Info: vcrelax: -> calculation: └ vc-relax set to: vc-relax ┌ Info: vcrelax: -> cell_dynamics: └ bfgs set to: bfgs ┌ Info: vcrelax: -> occupations: └ smearing set to: smearing ┌ Info: scf: -> verbosity: └ high set to: high ┌ Info: scf: -> calculation: └ scf set to: scf ┌ Info: scf: -> occupations: └ smearing set to: smearing ┌ Info: bands: -> verbosity: └ high set to: high ┌ Info: bands: -> calculation: └ bands set to: bands ┌ Info: bands: -> occupations: └ smearing set to: smearing ┌ Info: nscf: -> verbosity: └ high set to: high ┌ Info: nscf: -> calculation: └ nscf set to: nscf ┌ Info: nscf: -> occupations: └ smearing set to: smearing Test Summary: | Pass Total Time Job from CIF file | 29 29 2m47.9s ┌ Info: Structure extracted from /home/pkgeval/.julia/packages/DFControl/lgihG/test/testassets/Ni.cif │ cell parameters: │ a = (2.47897 Å, 0.0 Å, 0.0 Å) │ b = (1.239485 Å, 2.146850995219511 Å, 0.0 Å) │ c = (1.239485 Å, 0.7156169984065035 Å, 2.024070529222405 Å) │ nat = 1 └ elements = [:Ni] ┌ Info: vcrelax: -> ecutwfc: └ set to: 40.0 ┌ Info: scf: -> ecutwfc: └ set to: 40.0 ┌ Info: vcrelax: -> occupations: └ set to: smearing ┌ Info: scf: -> occupations: └ set to: smearing ┌ Info: vcrelax: -> degauss: └ set to: 0.01 ┌ Info: scf: -> degauss: └ set to: 0.01 ┌ Info: vcrelax: -> conv_thr: └ set to: 1.0e-6 ┌ Info: scf: -> conv_thr: └ set to: 1.0e-6 ┌ Info: vcrelax: -> nbnd: └ set to: 18 ┌ Info: scf: -> nbnd: └ set to: 18 ┌ Info: │ name = bands │ infile = bands.in └ outfile = bands.out ┌ Info: │ name = nscf │ infile = nscf.in └ outfile = nscf.out ┌ Info: │ name = projwfc │ infile = projwfc.in └ outfile = projwfc.out [ Info: Job version: 0 => 1. ┌ Info: No energy cutoff was specified in the scf calculation. └ Calculated ψcut=41.0. Job(name: Ni, dir: /home/pkgeval/.julia/packages/DFControl/lgihG/test/testassets/test_job, server: DFControl-primary-WeH99th8, calcs: 5; ["vcrelax", "scf", "bands", "nscf", "projwfc"])┌ Info: vcrelax: -> ecutwfc: └ 41.0 set to: 40.0 ┌ Info: scf: -> ecutwfc: └ 41.0 set to: 40.0 ┌ Info: bands: -> ecutwfc: └ 41.0 set to: 40.0 ┌ Info: nscf: -> ecutwfc: └ 41.0 set to: 40.0 ┌ Warning: ecutwfc could not be found in allowed flags, │ please set it manually using .flags[ecutwfc] = 40.0 └ @ DFControl.Calculations ~/.julia/packages/DFControl/lgihG/src/Calculations/calculation.jl:316 [ Info: Job version: 1 => 1. [ Info: Renamed atom from Ni to Ni1 in order to distinguish different magnetization species. ┌ Info: 'nosym' flag was not set in the nscf calculation. │ If this was not intended please set it and rerun the nscf calculation. └ This generally gives errors because of omitted kpoints, needed for pw2wannier90.x [ Info: Valid projwfc output found, using 1.1e-5 as the dos threshold. [ Info: Spin polarized calculation found (inferred from nscf calculation). [ Info: num_wann=18 (inferred from provided projections). [ Info: mp_grid=5 5 5 (inferred from nscf calculation). ┌ Info: wanup: -> spin: └ set to: up ┌ Info: wandn: -> spin: └ set to: down [ Info: num_wann=18 (inferred from provided projections). [ Info: num_wann=18 (inferred from provided projections). [ Info: Job version: 1 => 2. ┌ Info: vcrelax: -> ion_dynamics: └ bfgs set to: bfgs ┌ Info: vcrelax: -> verbosity: └ high set to: high ┌ Info: vcrelax: -> calculation: └ vc-relax set to: vc-relax ┌ Info: vcrelax: -> cell_dynamics: └ bfgs set to: bfgs ┌ Info: vcrelax: -> occupations: └ smearing set to: smearing ┌ Info: scf: -> verbosity: └ high set to: high ┌ Info: scf: -> calculation: └ scf set to: scf ┌ Info: scf: -> occupations: └ smearing set to: smearing ┌ Info: bands: -> verbosity: └ high set to: high ┌ Info: bands: -> calculation: └ bands set to: bands ┌ Info: bands: -> occupations: └ smearing set to: smearing ┌ Info: nscf: -> verbosity: └ high set to: high ┌ Info: nscf: -> calculation: └ nscf set to: nscf ┌ Info: nscf: -> occupations: └ smearing set to: smearing [ Info: Job version: 1 => 3. ┌ Info: vcrelax: -> ion_dynamics: └ bfgs set to: bfgs ┌ Info: vcrelax: -> verbosity: └ high set to: high ┌ Info: vcrelax: -> calculation: └ vc-relax set to: vc-relax ┌ Info: vcrelax: -> cell_dynamics: └ bfgs set to: bfgs ┌ Info: vcrelax: -> occupations: └ smearing set to: smearing ┌ Info: scf: -> verbosity: └ high set to: high ┌ Info: scf: -> calculation: └ scf set to: scf ┌ Info: scf: -> occupations: └ smearing set to: smearing ┌ Info: bands: -> verbosity: └ high set to: high ┌ Info: bands: -> calculation: └ bands set to: bands ┌ Info: bands: -> occupations: └ smearing set to: smearing ┌ Info: nscf: -> verbosity: └ high set to: high ┌ Info: nscf: -> calculation: └ nscf set to: nscf ┌ Info: nscf: -> occupations: └ smearing set to: smearing Test Summary: | Pass Total Time Job from CIF file 7.2 | 29 29 18.4s Calculation{QE7_2}: name = vcrelax exec = pw.x run = true data = [:k_points] flags: &ions ion_dynamics => bfgs &control verbosity => high calculation => vc-relax &cell cell_dynamics => bfgs &system nbnd => 18 degauss => 0.01 ecutwfc => 40.0 lda_plus_u => true occupations => smearing &electrons conv_thr => 1.0e-6 Block name: k_points Block option: automatic Block data: [6, 6, 6, 1, 1, 1] 18-element Vector{DFControl.Band}: Band(108 k_points, eigvals: 4.7601 eV -> 6.5927 eV) Band(108 k_points, eigvals: 7.5945 eV -> 6.978 eV) Band(108 k_points, eigvals: 9.7937 eV -> 9.4092 eV) Band(108 k_points, eigvals: 9.9269 eV -> 10.0314 eV) Band(108 k_points, eigvals: 10.0929 eV -> 10.2345 eV) Band(108 k_points, eigvals: 10.2901 eV -> 10.5582 eV) Band(108 k_points, eigvals: 10.4896 eV -> 10.6999 eV) Band(108 k_points, eigvals: 11.0567 eV -> 10.8017 eV) Band(108 k_points, eigvals: 11.1945 eV -> 11.3849 eV) Band(108 k_points, eigvals: 11.2996 eV -> 11.801 eV) Band(108 k_points, eigvals: 12.1457 eV -> 11.9073 eV) Band(108 k_points, eigvals: 14.2138 eV -> 12.0968 eV) Band(108 k_points, eigvals: 19.6983 eV -> 28.1875 eV) Band(108 k_points, eigvals: 34.7585 eV -> 29.5951 eV) Band(108 k_points, eigvals: 37.2127 eV -> 34.8998 eV) Band(108 k_points, eigvals: 37.3528 eV -> 36.7547 eV) Band(108 k_points, eigvals: 37.3727 eV -> 36.9606 eV) Band(108 k_points, eigvals: 39.4492 eV -> 40.1003 eV) Structure volume: 10.772061279372936 Å^3 cell parameters: a = (2.47897 Å, 0.0 Å, 0.0 Å) b = (1.239485 Å, 2.146850995219511 Å, 0.0 Å) c = (1.239485 Å, 0.7156169984065035 Å, 2.024070529222405 Å) nat: 1 ntyp: 1 Atoms: Ni [0.0, 0.0, 0.0] Atom name: Ni position_cryst: (0.0, 0.0, 0.0) element: Element(:Ni, 28, "Nickel", 58.6934, (0.49744411383230336, 0.0019073777370870527, 0.0)) projections: Projection[] magnetization: [0.0, 0.0, 0.1] dftu: l=-1, U=4.0, J0=0.0, α=0.0, β=0.0, J=[0.0], projection=ortho-atomic symbol: Ni Z: 28 name: Nickel atomic_weight: 58.6934 color: (0.49744411383230336, 0.0019073777370870527, 0.0) Orbital: d start index: 0 last index: 0 name = atoms flags: nspecies spfname natoms atposl bfcmt description: Defines the atomic species as well as their positions in the unit cell and the external magnetic field applied throughout the muffin-tin. These fields are used to break spin symmetry and should be considered infinitesimal as they do not contribute directly to the total energy. Collinear calculations are more efficient if the field is applied in the $z$-direction. One could, for example, set up an anti-ferromagnetic crystal by pointing the field on one atom in the positive $z$-direction and in the opposite direction on another atom. If {\tt molecule} is {\tt .true.} then the atomic positions are assumed to be in Cartesian coordinates. See also {\tt sppath}, {\tt bfieldc} and {\tt molecule}. DFControl.Calculations.ElkFlagInfo{Int64}: name : nspecies default: 0 description: number of species Test Summary: | Total Time Display tests | 0 19.4s [ Info: Renamed atom from Ni to Ni1 in order to distinguish different magnetization species. ┌ Warning: Converting cell to the units of the current cell of the structure. └ @ DFControl.Structures ~/.julia/packages/DFControl/lgihG/src/Structures/structure.jl:115 ┌ Info: vcrelax: -> nbnd: └ 18 set to: 30 ┌ Info: scf: -> nbnd: └ 18 set to: 30 ┌ Info: bands: -> nbnd: └ 18 set to: 30 ┌ Info: nscf: -> nbnd: └ 18 set to: 30 ┌ Warning: nbnd could not be found in allowed flags, │ please set it manually using .flags[nbnd] = 30 └ @ DFControl.Calculations ~/.julia/packages/DFControl/lgihG/src/Calculations/calculation.jl:316 [ Info: Job version: 3 => 4. ┌ Info: vcrelax: -> ion_dynamics: └ bfgs set to: bfgs ┌ Info: vcrelax: -> verbosity: └ high set to: high ┌ Info: vcrelax: -> calculation: └ vc-relax set to: vc-relax ┌ Info: vcrelax: -> cell_dynamics: └ bfgs set to: bfgs ┌ Info: vcrelax: -> occupations: └ smearing set to: smearing ┌ Info: scf: -> verbosity: └ high set to: high ┌ Info: scf: -> calculation: └ scf set to: scf ┌ Info: scf: -> occupations: └ smearing set to: smearing ┌ Info: bands: -> verbosity: └ high set to: high ┌ Info: bands: -> calculation: └ bands set to: bands ┌ Info: bands: -> occupations: └ smearing set to: smearing ┌ Info: nscf: -> verbosity: └ high set to: high ┌ Info: nscf: -> calculation: └ nscf set to: nscf ┌ Info: nscf: -> occupations: └ smearing set to: smearing [ Info: Job version: 4 => 5. ┌ Info: vcrelax: -> nbnd: └ 30 set to: 40 ┌ Info: scf: -> nbnd: └ 30 set to: 40 ┌ Info: bands: -> nbnd: └ 30 set to: 40 ┌ Info: nscf: -> nbnd: └ 30 set to: 40 ┌ Warning: nbnd could not be found in allowed flags, │ please set it manually using .flags[nbnd] = 40 └ @ DFControl.Calculations ~/.julia/packages/DFControl/lgihG/src/Calculations/calculation.jl:316 [ Info: Job version: 5 => 6. Test Summary: | Pass Total Time Job control tests | 31 31 12.7s Test Summary: | Total Time Remove defaults | 0 0.8s 240.043216 seconds (81.99 M allocations: 4.187 GiB, 0.80% gc time, 92.09% compilation time: <1% of which was recompilation) Testing DFControl tests passed Testing completed after 392.99s PkgEval succeeded after 776.39s