rendered paste bodyE = {}dE = [][[ 4.61592369e-14 -4.14754533e-14 -8.73060822e-01] [ -6.38168669e-14 7.55273819e-15 8.73060822e-01]]Atomic LDA calculation for Pt (Platinum, Z=78)900 radial gridpoints.Using old density for initial guess.|------------------------------------------------||------------------------------------------------|Converged in 0 iterations.Energy contributions:-------------------------Kinetic: +17315.497188XC: -326.394041Potential: -34314.015730-------------------------Total: -17324.912582state eigenvalue ekin rmax-----------------------------------------------1s^2.0 : -2612.240258 2993.381437 0.0132s^2.0 : -434.814958 662.489716 0.0702p^6.0 : -417.974026 666.371190 0.0543s^2.0 : -101.269158 221.705571 0.1923p^6.0 : -93.313925 220.143518 0.1803d^10.0: -78.399251 216.785452 0.1424s^2.0 : -21.109612 73.006804 0.4284p^6.0 : -17.698587 69.800517 0.4284d^10.0: -11.419155 62.782428 0.4215s^2.0 : -2.950252 17.531522 0.9565p^6.0 : -1.884359 14.675115 1.0164f^14.0: -3.037518 49.201802 0.3795d^9.0 : -0.273490 7.474988 1.2486s^1.0 : -0.161347 1.546137 2.730-----------------------------------------------(units: Bohr and Hartree)Ni 2.148 +0.2 %Pd 2.483 -0.1 %Pt 2.380 +0.3 %Ru 2.132 +0.3 %Na 3.290 +0.0 %Nb 1.998 -0.3 %Mg 3.662 +4.6 %Li 2.986 -0.1 %Pb 2.862 -0.4 %Rb 4.375 +0.4 %Ti missing!Te missing!Rh 2.243 +0.5 %Ta 2.240 +1.8 %Be 2.611 -0.3 %Ba 4.896 +0.5 %[ 2.7448 2.8032 2.8616 2.92 2.9784 3.0368 3.0952] 2.61434235923 BiBi 2.614 -10.5 %La 2.901 +1.0 %Si 2.211 -0.3 %As 2.071 -0.0 %Fe 1.844 +0.4 %Br 2.279 -0.1 %Sr missing!Mo 1.833 -3.5 %He missing! C 1.287 +0.6 % B 1.696 +0.1 % F 1.414 +0.1 % I 2.663 +0.1 % H 0.753 +0.0 % K 4.114 +0.1 %Mn 1.672 +0.4 % O 1.235 +0.0 %Ne missing! P 1.878 +0.0 % S 1.894 +0.0 %Kr 4.200 -2.3 % W 2.127 +1.3 % V 1.666 -0.4 %[ 2.7072 2.7648 2.8224 2.88 2.9376 2.9952 3.0528] 2.25460442013 ScSc 2.255 -21.7 % N 1.103 +0.1 %[ 2.3688 2.4192 2.4696 2.52 2.5704 2.6208 2.6712] 2.11885822706 OsOs 2.119 -15.9 %Se 2.154 -0.0 %Zn 2.962 +5.8 %Co 2.012 +0.6 %Ag 2.625 -0.1 %Cl 1.989 +0.0 %Ca missing!Ir 2.236 +0.4 %Al 2.787 -2.8 %[ 3.102 3.168 3.234 3.3 3.366 3.432 3.498] 3.74675209989 CdCd 3.747 +13.5 %Ge 2.315 -0.2 %Ar missing!Au 2.555 -0.0 %Zr 2.384 -0.1 %Ga 2.762 -2.6 %[ 2.7072 2.7648 2.8224 2.88 2.9376 2.9952 3.0528] 3.13685063026 InIn 3.137 +8.9 %Cs 4.846 +0.6 %[ 1.692 1.728 1.764 1.8 1.836 1.872 1.908] 1.15474813538 CrCr 1.155 -35.8 %Cu 2.281 -0.0 %Sn missing!running: ./exercises/neb/plot.py./exercises/neb Al110slab.pngrunning: ./exercises/transport/pt_h2.py./exercises/transport pt_h2.pngrunning: ./setups/make_csv_files.py./setups atomization_energies.csv./setups bondlengths.csv./setups bondlengths.pngrunning: ./devel/bigpicture.py./devel bigpicture.pdf./devel bigpicture.pngrunning: ./documentation/literature.py./documentation publications.pngrunning: ./documentation/run_h2.py./documentation h2.txtrunning: ./documentation/paw_note/make_paw_note.py./documentation/paw_note Pt.png./documentation/paw_note paw_note.pdfrunning: ./documentation/densitymix/metric.py./documentation/densitymix metric.png_static/logo-csc.png OK_static/logo-fmf.png OK_static/logo-hut.png OK_static/logo-tree.png OK_static/logo-dtu.png OK_static/logo-gpaw.png OK_static/logo-jyu.png OK_static/logo-tut.png OK_static/logo-anl.png OK_static/dynload_redstorm.c OK_static/numpy-1.0.4-gnu.py.patch OK_static/numpy-1.0.4-gnu.py.patch.powerpc-bgp-linux-gfortran OK_static/numpy-1.0.4-site.cfg.lapack_bgp_esslbg OK_static/numpy-1.0.4-system_info.py.patch.lapack_bgp_esslbg OK_static/setup OK_static/unixccompiler.py OK_static/askhl_10302_report.pdf OK_static/mortensen_gpaw-dev.pdf OK_static/rostgaard_master.pdf OK_static/askhl_master.pdf 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...Generating setup pages ...tutorials/lattice_constants/Fe_conv_k.png OKtutorials/lattice_constants/Fe_conv_h.png OKtutorials/negfstm/fullscan.png OKtutorials/negfstm/linescan.png OKtutorials/xas/h2o_xas_2.png OKtutorials/xas/h2o_xas_3.png OKtutorials/xas/h2o_xas_4.png OK_static/gpaw-coverage-latest.tar.gz OKExtracting coverage pages ...No builder selected, using default: htmlSphinx v0.5.1, building htmlloading pickled environment... failed: [Errno 2] No such file or directory: '/scratch/s032082/buildit/_build/.doctrees/environment.pickle'building [html]: targets for 370 source files that are out of dateupdating environment: 370 added, 0 changed, 0 removedreading sources... contents devel/benchmarks devel/bugs devel/c_extension devel/codingstandard devel/communicators devel/coverage devel/coverage/gpaw.__init__ devel/coverage/gpaw.ae devel/coverage/gpaw.analyse.eed devel/coverage/gpaw.analyse.expandyl devel/coverage/gpaw.analyse.simple_stm devel/coverage/gpaw.aseinterface devel/coverage/gpaw.atom.all_electron devel/coverage/gpaw.atom.atompaw devel/coverage/gpaw.atom.basis devel/coverage/gpaw.atom.configurations devel/coverage/gpaw.atom.filter devel/coverage/gpaw.atom.generator devel/coverage/gpaw.atom.polarization devel/coverage/gpaw.band_descriptor devel/coverage/gpaw.basis_data devel/coverage/gpaw.blacs devel/coverage/gpaw.brillouin devel/coverage/gpaw.cluster devel/coverage/gpaw.coulomb devel/coverage/gpaw.density devel/coverage/gpaw.domain devel/coverage/gpaw.dscf devel/coverage/gpaw.eigensolvers.davidson devel/coverage/gpaw.eigensolvers.eigensolver devel/coverage/gpaw.eigensolvers.rmm_diis2 devel/coverage/gpaw.elf devel/coverage/gpaw.external_potential devel/coverage/gpaw.exx devel/coverage/gpaw.fd_operators devel/coverage/gpaw.forces devel/coverage/gpaw.gaunt devel/coverage/gpaw.gauss devel/coverage/gpaw.gllb.contributions.c_gllbscr devel/coverage/gpaw.gllb.contributions.c_response devel/coverage/gpaw.gllb.contributions.c_xc devel/coverage/gpaw.gllb.contributions.contribution devel/coverage/gpaw.gllb.nonlocalfunctional devel/coverage/gpaw.gllb.nonlocalfunctionalfactory devel/coverage/gpaw.grid_descriptor devel/coverage/gpaw.hamiltonian devel/coverage/gpaw.hgh devel/coverage/gpaw.hs_operators devel/coverage/gpaw.io.__init__ devel/coverage/gpaw.io.cc1 devel/coverage/gpaw.io.fmf devel/coverage/gpaw.io.plt devel/coverage/gpaw.io.tar devel/coverage/gpaw.kpoint devel/coverage/gpaw.kpt_descriptor devel/coverage/gpaw.lcao.bsse devel/coverage/gpaw.lcao.eigensolver devel/coverage/gpaw.lcao.overlap devel/coverage/gpaw.lcao.projected_wannier devel/coverage/gpaw.lcao.tools devel/coverage/gpaw.lfc devel/coverage/gpaw.libxc devel/coverage/gpaw.localized_functions devel/coverage/gpaw.lrtddft.__init__ devel/coverage/gpaw.lrtddft.apmb devel/coverage/gpaw.lrtddft.excitation devel/coverage/gpaw.lrtddft.kssingle devel/coverage/gpaw.lrtddft.omega_matrix devel/coverage/gpaw.lrtddft.spectrum devel/coverage/gpaw.matrix_descriptor devel/coverage/gpaw.mixer devel/coverage/gpaw.mpi.__init__ devel/coverage/gpaw.occupations devel/coverage/gpaw.output devel/coverage/gpaw.overlap devel/coverage/gpaw.pair_overlap devel/coverage/gpaw.parameters devel/coverage/gpaw.paw devel/coverage/gpaw.pes.__init__ devel/coverage/gpaw.pes.tddft devel/coverage/gpaw.poisson devel/coverage/gpaw.response.grid_chi devel/coverage/gpaw.rotation devel/coverage/gpaw.scf devel/coverage/gpaw.setup devel/coverage/gpaw.setup_data devel/coverage/gpaw.sphere devel/coverage/gpaw.symmetry devel/coverage/gpaw.tddft.__init__ devel/coverage/gpaw.tddft.abc devel/coverage/gpaw.tddft.bicgstab devel/coverage/gpaw.tddft.cscg devel/coverage/gpaw.tddft.laser devel/coverage/gpaw.tddft.propagators devel/coverage/gpaw.tddft.tdopers devel/coverage/gpaw.tddft.utils devel/coverage/gpaw.test.AA_exx_enthalpy devel/coverage/gpaw.test.__init__ devel/coverage/gpaw.test.aedensity devel/coverage/gpaw.test.aluminum_EELS devel/coverage/gpaw.test.apmb devel/coverage/gpaw.test.ase3k_version devel/coverage/gpaw.test.coreeig devel/coverage/gpaw.test.derivatives devel/coverage/gpaw.test.diamond_absorption devel/coverage/gpaw.test.dscf_CO devel/coverage/gpaw.test.eed devel/coverage/gpaw.test.erf devel/coverage/gpaw.test.ewald devel/coverage/gpaw.test.fermilevel devel/coverage/gpaw.test.gemv devel/coverage/gpaw.test.guc_force devel/coverage/gpaw.test.h2o_xas devel/coverage/gpaw.test.h2o_xas_recursion devel/coverage/gpaw.test.hgh_h2o devel/coverage/gpaw.test.jstm devel/coverage/gpaw.test.lcao_force devel/coverage/gpaw.test.lcao_largecellforce devel/coverage/gpaw.test.lrtddft devel/coverage/gpaw.test.lrtddft3 devel/coverage/gpaw.test.lxc_fxc devel/coverage/gpaw.test.mgga_restart devel/coverage/gpaw.test.mpicomm devel/coverage/gpaw.test.muffintinpot devel/coverage/gpaw.test.nscfsic devel/coverage/gpaw.test.parallel.blacsdist devel/coverage/gpaw.test.parallel.compare devel/coverage/gpaw.test.parallel.hamiltonian devel/coverage/gpaw.test.parallel.lcao_hamiltonian devel/coverage/gpaw.test.parallel.lcao_parallel devel/coverage/gpaw.test.parallel.overlap devel/coverage/gpaw.test.parallel.parallel_eigh devel/coverage/gpaw.test.parallel.pblas devel/coverage/gpaw.test.parallel.realspace_blacs devel/coverage/gpaw.test.parallel.scalapack devel/coverage/gpaw.test.parallel.ut_hsblacs devel/coverage/gpaw.test.parallel.ut_hsops devel/coverage/gpaw.test.parallel.ut_invops devel/coverage/gpaw.test.parallel.ut_kptops devel/coverage/gpaw.test.parallel.ut_parallel devel/coverage/gpaw.test.parunittest devel/coverage/gpaw.test.pbc devel/coverage/gpaw.test.plt devel/coverage/gpaw.test.refine devel/coverage/gpaw.test.restart devel/coverage/gpaw.test.setups devel/coverage/gpaw.test.si_xas devel/coverage/gpaw.test.simple_stm devel/coverage/gpaw.test.stdout devel/coverage/gpaw.test.test devel/coverage/gpaw.test.tpss devel/coverage/gpaw.test.ut_common devel/coverage/gpaw.test.wannier_ethylene 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devel/coverage/gpaw.vdw devel/coverage/gpaw.version devel/coverage/gpaw.wannier devel/coverage/gpaw.wavefunctions devel/coverage/gpaw.xas devel/coverage/gpaw.xc_correction devel/coverage/gpaw.xc_functional devel/coverage/index devel/debugging devel/density_and_hamiltonian devel/devel devel/developer_installation devel/developersguide devel/eigenvalues_of_core_states devel/electrostatic_potential devel/grids devel/newrelease devel/others devel/overview devel/paw devel/profiling devel/proposals/initialization devel/proposals/proposals devel/releasenotes devel/setups devel/svn devel/tar devel/testsuite devel/toc-general devel/todo devel/updating_libxc devel/wavefunctions devel/writing_documentation documentation/convergence/convergence documentation/densitymix/densitymix documentation/documentation documentation/dscf/dscf documentation/lcao/lcao documentation/literature documentation/manual documentation/negftransport documentation/orthogonalization documentation/parallel_runs/ScaLapack/ScaLapack documentation/parallel_runs/band_parallelization/band_parallelization documentation/parallel_runs/parallel_runs documentation/pdos/pdos documentation/restart_files documentation/rmm-diis documentation/tddft/linear_response documentation/tddft/tddft documentation/tddft/timepropagation documentation/toc-special documentation/xas/xas documentation/xas/xas_examples documentation/xc/exx documentation/xc/functionals documentation/xc/tpss documentation/xc/vdw documentation/xc/xc download exercises/aluminium/aluminium exercises/band_structure/bands exercises/diffusion/diffusion exercises/dos/dos exercises/exercises exercises/faeq exercises/iron/iron exercises/lrtddft/lrtddft exercises/neb/neb exercises/stm/stm exercises/summerschool08 exercises/surface/surface exercises/transport/transport exercises/tst/tst exercises/vibrations/vibrations exercises/wannier/wannier exercises/wavefunctions/wavefunctions faq features_and_algorithms index install/AIX/ibmsc install/AIX/jump install/AIX/seaborg install/BGP/building_with_gcc_on_surveyor install/BGP/building_with_xlc_on_surveyor install/BGP/jugene install/BGP/performance install/BGP/rbgc install/BGP/surveyor install/BGP/using_TAU_on_surveyor install/BSD/FreeBSD install/Cray/jaguar install/Cray/louhi install/HP/xc install/Linux/CentOS install/Linux/Fedora install/Linux/Niflheim/Niflheim install/Linux/Niflheim/Niflheim_VTKMPI install/Linux/Ubuntu install/Linux/akka install/Linux/batman install/Linux/carbon_cnm install/Linux/davinci install/Linux/huygens install/Linux/juropa install/Linux/monolith install/Linux/murska install/Linux/neolith install/Linux/openSUSE install/Linux/sepeli install/Linux/supernova install/Linux/uranus install/Solaris/bohr install/Solaris/corona install/install install/installationguide install/platforms_and_architectures introduction_to_paw mailinglists performance setups/Ag setups/Al setups/As setups/Au setups/B setups/Ba setups/Be setups/Bi setups/Br setups/C setups/Cd setups/Cl setups/Co setups/Cr setups/Cs setups/Cu setups/F setups/Fe setups/Ga setups/Ge setups/H setups/I setups/In setups/Ir setups/K setups/Kr setups/La setups/Li setups/Mg setups/Mn setups/Mo setups/N setups/Na setups/Nb setups/Ni setups/O setups/Os setups/P setups/Pb setups/Pd setups/Pt setups/Rb setups/Rh setups/Ru setups/S setups/Sc setups/Se setups/Si setups/Ta setups/V setups/W setups/Zn setups/Zr setups/bulk_tests setups/generation_of_setups setups/molecule_tests setups/setups technology tutorials/all-electron/all_electron_density tutorials/atomization/atomization tutorials/bandstructures/bandstructures tutorials/ensembles/ensembles tutorials/lattice_constants/lattice_constants tutorials/neb/neb tutorials/negfstm/negfstm tutorials/optimization/optimization tutorials/plotting/plot_wave_functions tutorials/tutorials tutorials/xas/xas WARNING: /scratch/s032082/buildit/devel/paw.rst:4: (WARNING/2) error while formatting signature for gpaw.paw.PAW.grid_descriptor_class: arg is not a Python functionWARNING: /scratch/s032082/buildit/devel/paw.rst:4: (WARNING/2) error while formatting signature for gpaw.paw.PAW.scf_loop_class: arg is not a Python functionpickling environment... donedonepreparing documents... donewriting output... contents devel/benchmarks devel/bugs devel/c_extension devel/codingstandard devel/communicators devel/coverage devel/coverage/gpaw.__init__ devel/coverage/gpaw.ae devel/coverage/gpaw.analyse.eed devel/coverage/gpaw.analyse.expandyl devel/coverage/gpaw.analyse.simple_stm devel/coverage/gpaw.aseinterface devel/coverage/gpaw.atom.all_electron devel/coverage/gpaw.atom.atompaw devel/coverage/gpaw.atom.basis devel/coverage/gpaw.atom.configurations devel/coverage/gpaw.atom.filter devel/coverage/gpaw.atom.generator devel/coverage/gpaw.atom.polarization devel/coverage/gpaw.band_descriptor devel/coverage/gpaw.basis_data devel/coverage/gpaw.blacs devel/coverage/gpaw.brillouin devel/coverage/gpaw.cluster devel/coverage/gpaw.coulomb devel/coverage/gpaw.density devel/coverage/gpaw.domain devel/coverage/gpaw.dscf devel/coverage/gpaw.eigensolvers.davidson devel/coverage/gpaw.eigensolvers.eigensolver devel/coverage/gpaw.eigensolvers.rmm_diis2 devel/coverage/gpaw.elf devel/coverage/gpaw.external_potential devel/coverage/gpaw.exx devel/coverage/gpaw.fd_operators devel/coverage/gpaw.forces devel/coverage/gpaw.gaunt devel/coverage/gpaw.gauss devel/coverage/gpaw.gllb.contributions.c_gllbscr devel/coverage/gpaw.gllb.contributions.c_response devel/coverage/gpaw.gllb.contributions.c_xc devel/coverage/gpaw.gllb.contributions.contribution devel/coverage/gpaw.gllb.nonlocalfunctional devel/coverage/gpaw.gllb.nonlocalfunctionalfactory devel/coverage/gpaw.grid_descriptor devel/coverage/gpaw.hamiltonian devel/coverage/gpaw.hgh devel/coverage/gpaw.hs_operators devel/coverage/gpaw.io.__init__ devel/coverage/gpaw.io.cc1 devel/coverage/gpaw.io.fmf devel/coverage/gpaw.io.plt devel/coverage/gpaw.io.tar devel/coverage/gpaw.kpoint devel/coverage/gpaw.kpt_descriptor devel/coverage/gpaw.lcao.bsse devel/coverage/gpaw.lcao.eigensolver devel/coverage/gpaw.lcao.overlap devel/coverage/gpaw.lcao.projected_wannier devel/coverage/gpaw.lcao.tools devel/coverage/gpaw.lfc devel/coverage/gpaw.libxc devel/coverage/gpaw.localized_functions devel/coverage/gpaw.lrtddft.__init__ devel/coverage/gpaw.lrtddft.apmb devel/coverage/gpaw.lrtddft.excitation devel/coverage/gpaw.lrtddft.kssingle devel/coverage/gpaw.lrtddft.omega_matrix devel/coverage/gpaw.lrtddft.spectrum devel/coverage/gpaw.matrix_descriptor devel/coverage/gpaw.mixer devel/coverage/gpaw.mpi.__init__ devel/coverage/gpaw.occupations devel/coverage/gpaw.output devel/coverage/gpaw.overlap devel/coverage/gpaw.pair_overlap devel/coverage/gpaw.parameters devel/coverage/gpaw.paw devel/coverage/gpaw.pes.__init__ devel/coverage/gpaw.pes.tddft devel/coverage/gpaw.poisson devel/coverage/gpaw.response.grid_chi devel/coverage/gpaw.rotation 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