[gpaw-users] Fwd: Error in the test suite.
Jens Jørgen Mortensen
jensj at fysik.dtu.dk
Fri Nov 18 09:02:19 CET 2016
On 11/14/2016 08:44 PM, Aleksei via gpaw-users wrote:
> Hello everyone,
>
> I am new at using the GPAW. I installed it according to the
> installation wep-page.
>
> I run the test suite and obtained only one failed-test:
Can you try to run the beef.py test alone and send us the output so that
we can which one of the functionals are causing problems (mBEEF,
BEEF-vdW, mBEEF-vdW):
$ python beef.py
Jens Jørgen
>
> beef.py 1109.688 FAILED!
> #############################################################################
>
> Traceback (most recent call last):
> File
> "/home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/gpaw/test/__init__.py",
>
> line 577, in run_one
> exec(compile(open(filename).read(), filename, 'exec'), loc)
> File
> "/home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/gpaw/test/beef.py",
>
> line 40, in <module>
> h.get_potential_energy()
> File
> "/home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/atoms.py",
>
> line 676, in get_potential_energy
> energy = self._calc.get_potential_energy(self)
> File
> "/home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/gpaw/aseinterface.py",
>
> line 48, in get_potential_energy
> self.calculate(atoms, converge=True)
> File
> "/home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/gpaw/paw.py",
>
> line 305, in calculate
> 'Did not converge! See text output for help.')
> KohnShamConvergenceError: Did not converge! See text output for help.
>
>
> How to fix it? Is it a problem only for my local machine?
>
> When I installed the libxc, I had only one error which is 'ignoring
> unknown tag F77 libxc' . However, people say that it is not an error:
>
> http://www.tddft.org/pipermail/libxc/2014-December/000481.html
>
> Can it be a reason for this failed-test? How to solve this problem?
>
> In a case, I copied (see below) all results of the test.
>
> Best wishes,
>
> Aleksei
>
>
> aleksei at aleksei-HP-ENVY-dv6-Notebook-PC:~$ gpaw test -j 4
> python-2.7.11 /home/aleksei/Enthought/Canopy_64bit/User/bin/python
> gpaw-1.1.0
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/gpaw/
>
> ase-3.12.0
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/
>
> numpy-1.10.4
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/numpy/
>
> scipy-0.17.1
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/scipy/
>
> _gpaw
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/_gpaw.so
>
> parallel no
> FFTW yes
> scalapack no
> libvdwxc no
> PAW-datasets 1: /home/aleksei/gpaw-setups/gpaw-setups-0.9.20000
> Running tests in /tmp/gpaw-test-78ZNAD
> Jobs: 4, Cores: 1, debug-mode: False
> =============================================================================
>
> linalg/gemm_complex.py 0.009 OK
> ase_features/ase3k_version.py 0.012 OK
> mpicomm.py 0.013 OK
> fileio/hdf5_noncontiguous.py 0.001 SKIPPED
> pathological/numpy_core_multiarray_dot.py 0.013 OK
> eigen/cg2.py 0.011 OK
> kpt.py 0.027 OK
> parallel/submatrix_redist.py 0.000 SKIPPED
> linalg/lapack.py 0.014 OK
> parallel/parallel_eigh.py 0.009 OK
> linalg/eigh.py 0.025 OK
> linalg/blas.py 0.015 OK
> lfc/second_derivative.py 0.043 OK
> lfc/gp2.py 0.024 OK
> Gauss.py 0.013 OK
> linalg/dot.py 0.013 OK
> linalg/mmm.py 0.010 OK
> xc/lxc_fxc.py 0.011 OK
> xc/pbe_pw91.py 0.009 OK
> fd_ops/gradient.py 0.030 OK
> maths/erf.py 0.008 OK
> lfc/lf.py 0.020 OK
> maths/fsbt.py 0.078 OK
> parallel/compare.py 0.008 OK
> vdw/libvdwxc_functionals.py 0.000 SKIPPED
> fd_ops/nabla.py 0.259 OK
> radial/integral4.py 0.062 OK
> linalg/zher.py 0.023 OK
> fd_ops/gd.py 0.020 OK
> pw/interpol.py 0.070 OK
> xc/xc.py 0.038 OK
> symmetry/check.py 0.509 OK
> radial/yukawa_radial.py 0.009 OK
> response/dump_chi0.py 0.044 OK
> xc/XC2.py 0.187 OK
> radial/lebedev.py 0.015 OK
> fileio/hdf5_simple.py 0.002 SKIPPED
> occupations.py 0.032 OK
> lfc/derivatives.py 0.027 OK
> parallel/realspace_blacs.py 0.000 SKIPPED
> pw/reallfc.py 0.179 OK
> parallel/pblas.py 0.000 SKIPPED
> fd_ops/non_periodic.py 0.021 OK
> spectrum.py 0.062 OK
> poisson/screened_poisson.py 0.642 OK
> pw/lfc.py 0.151 OK
> multipoletest.py 0.559 OK
> noncollinear/xcgrid3d.py 0.633 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> cluster.py 0.099 OK
> gauss_func.py 1.538 OK
> poisson/poisson.py 0.150 OK
> parallel/arraydict_redist.py 0.013 OK
> poisson/poisson_asym.py 0.702 OK
> parallel/scalapack.py 0.000 SKIPPED
> fd_ops/laplace.py 3.283 OK
> fd_ops/transformations.py 0.038 OK
> parallel/blacsdist.py 0.011 OK
> pbc.py 0.093 OK
> parallel/overlap.py 0.875 OK
> gauss_wave.py 0.434 OK
> atoms_too_close.py 0.517 OK
> noncollinear/xccorr.py 0.929 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> atoms_mismatch.py 0.070 OK
> ext_potential/harmonic.py 0.735 OK
> setup_basis_spec.py 0.024 OK
> parallel/ut_parallel.py 0.019 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> timing.py 0.725 OK
> lcao/density.py 2.198 OK
> pw/stresstest.py 2.497 OK
> parallel/hamiltonian.py 4.651 OK
> vdw/potential.py 10.905 OK
> pw/fftmixer.py 3.372 OK
> coulomb.py 1.776 OK
> xc/xcatom.py 2.550 OK
> symmetry/usesymm.py 5.592 OK
> force_as_stop.py 3.048 OK
> ase_features/ase3k.py 1.891 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> vdwradii.py 2.278 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> pathological/numpy_zdotc_graphite.py 2.927 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> solvation/pbc_pos_repeat.py 1.364 OK
> lcao/dos.py 5.707 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> utilities/eed.py 7.339 OK
> generic/proton.py 20.787 OK
> fileio/idiotproof_setup.py 1.767 OK
> linalg/gemv.py 4.953 OK
> xc/gga_atom.py 3.093 OK
> radial/ylexpand.py 4.498 OK
> eigen/keep_htpsit.py 5.634 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> aeatom.py 1.814 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> generic/hydrogen.py 9.457 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> ds_beta.py 8.698 OK
> ase_features/plt.py 9.885 OK
> fileio/restart2.py 12.567 OK
> noncollinear/h.py 4.587 OK
> spinorbit_Kr.py 8.538 OK
> parallel/scalapack_diag_simple.py 0.000 SKIPPED
> multipoleH2O.py 15.887 OK
> <string>:3: UserWarning: Use ase.build.bulk() instead
> lcao/largecellforce.py 7.187 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> stdout.py 12.304 OK
> lcao/restart.py 1.389 OK
> vdw/libvdwxc_h2o.py 0.000 SKIPPED
> <string>:8: UserWarning: Use ase.build.bulk() instead
> fixdensity.py 7.617 OK
> lcao/gllb_si.py 3.728 OK
> lcao/tddft.py 4.618 OK
> pseudopotential/ah.py 10.542 OK
> fileio/wfs_io.py 7.018 OK
> lrtddft/2.py 7.761 OK
> fileio/file_reference.py 8.439 OK
> fileio/restart.py 4.811 OK
> lcao/atomic_corrections.py 0.000 SKIPPED
> broydenmixer.py 9.656 OK
> pw/fulldiagk.py 8.832 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> ext_potential/external.py 10.182 OK
> generic/mixer.py 10.385 OK
> fileio/wfs_auto.py 9.444 OK
> pw/fulldiag.py 5.659 OK
> lcao/h2o.py 22.999 OK
> <string>:26: UserWarning: Use ase.build.bulk() instead
> corehole/h2o.py 22.037 OK
> symmetry/symmetry_ft.py 8.382 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> response/aluminum_EELS_RPA.py 9.134 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> parallel/lcao_projections.py 35.105 OK
> solvation/vacuum.py 7.991 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> utilities/ewald.py 6.281 OK
> pseudopotential/sg15_hydrogen.py 12.083 OK
> symmetry/symmetry.py 6.566 OK
> poisson/poisson_extended.py 25.938 OK
> <string>:27: UserWarning: Use ase.build.bulk() instead
> xc/revPBE.py 7.379 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> xc/nonselfconsistentLDA.py 5.713 OK
> parallel/augment_grid.py 22.004 OK
> response/aluminum_EELS_ALDA.py 10.983 OK
> generic/H_force.py 10.392 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> spin/spin_contamination.py 17.062 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> inducedfield_lrtddft.py 15.494 OK
> symmetry/usesymm2.py 15.304 OK
> fixocc.py 12.082 OK
> spin/spinFe3plus.py 14.344 OK
> mgga/mgga_restart.py 16.146 OK
> fermisplit.py 13.610 OK
> lrtddft/pes.py 9.582 OK
> generic/Cl_minus.py 18.642 OK
> xc/nonselfconsistent.py 10.919 OK
> parallel/kptpar.py 0.041 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> spin/spinpol.py 11.841 OK
> corehole/h2o_recursion.py 31.112 OK
> eigen/cg.py 24.642 OK
> eigen/blocked_rmm_diis.py 20.693 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> utilities/elf.py 25.206 OK
> pw/slab.py 17.949 OK
> parallel/lcao_hamiltonian.py 12.899 OK
> fileio/refine.py 6.518 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> solvation/pbc.py 11.166 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> lcao/bsse.py 35.253 OK
> generic/si.py 37.480 OK
> linalg/gemm.py 0.651 OK
> fileio/parallel.py 0.000 SKIPPED
> xc/degeneracy.py 34.020 OK
> generic/al_chain.py 34.240 OK
> fixmom.py 35.436 OK
> parallel/redistribute_grid.py 1.139 OK
> generic/asym_box.py 45.161 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> exx/unocc.py 42.611 OK
> pw/h.py 13.397 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> eigen/davidson.py 32.185 OK
> aedensity.py 48.287 OK
> lrtddft/apmb.py 42.681 OK
> pw/bulk.py 17.767 OK
> pseudopotential/hgh_h2o.py 50.966 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> fdtd/ed_wrapper.py 42.063 OK
> gllb/ne.py 18.977 OK
> lcao/force.py 22.245 OK
> <string>:9: UserWarning: Use ase.build.bulk() instead
> xc/pplda.py 34.281 OK
> fileio/restart_density.py 42.135 OK
> <string>:19: UserWarning: Use ase.build.bulk() instead
> fdtd/ed.py 50.099 OK
> <string>:11: UserWarning: Use ase.build.bulk() instead
> rpa/rpa_energy_Ni.py 26.150 OK
> generic/si_primitive.py 23.223 OK
> inducedfield_td.py 39.508 OK
> test_ibzqpt.py 56.790 OK
> ext_potential/constant_e_field.py 4.358 OK
> tddft/be_nltd_ip.py 77.003 OK
> vdw/quick.py 11.568 OK
> complex.py 36.972 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> tddft/ehrenfest_nacl.py 91.182 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/lattice/surface.py:17:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> lcao/fd2lcao_restart.py 75.434 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> parallel/lcao_complicated.py 16.147 OK
> ralda/ralda_energy_N2.py 41.005 OK
> generic/bulk.py 26.052 OK
> sic/scfsic_h2.py 32.560 OK
> lcao/bulk.py 36.772 OK
> lrtddft/Al2_lrtddft.py 97.478 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> solvation/adm12.py 36.554 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> lrtddft/kssingles_Be.py 49.655 OK
> generic/2Al.py 86.735 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> generic/relax.py 58.329 OK
> xc/lxc_xcatom.py 25.954 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> utilities/partitioning.py 36.271 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> dscf/dscf_lcao.py 61.526 OK
> gllb/atomic.py 15.280 OK
> solvation/sfgcm06.py 41.376 OK
> <string>:12: UserWarning: Use ase.build.bulk() instead
> solvation/sss09.py 38.757 OK
> generic/guc_force.py 46.748 OK
> <string>:17: UserWarning: Use ase.build.bulk() instead
> ralda/ralda_energy_Ni.py 50.636 OK
> generic/8Si.py 146.548 OK
> ofdft/ofdft_pbc.py 27.912 OK
> fdtd/ed_shapes.py 13.555 OK
> utilities/simple_stm.py 74.998 OK
> <string>:8: UserWarning: Use ase.build.bulk() instead
> rpa/rpa_energy_Si.py 31.982 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> gllb/restart_band_structure.py 87.728 OK
> Hubbard_U.py 130.434 OK
> <string>:7: UserWarning: Use ase.build.bulk() instead
> generic/IP_oxygen.py 97.652 OK
> parallel/fd_parallel.py 0.000 SKIPPED
> rpa/rpa_energy_Na.py 56.048 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> dipole.py 179.959 OK
> solvation/poisson.py 49.495 OK
> parallel/lcao_parallel.py 0.000 SKIPPED
> solvation/water_water.py 51.158 OK
> xc/pygga.py 54.308 OK
> xc/atomize.py 63.126 OK
> ofdft/ofdft.py 25.409 OK
> response/bse_silicon.py 0.000 SKIPPED
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> tpss.py 18.881 OK
> gllb/ne_disc.py 132.456 OK
> lrtddft/excited_state.py 201.694 OK
> corehole/si.py 9.913 OK
> exx/exx.py 474.857 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> Hubbard_U_Zn.py 9.296 OK
> tddft/td_na2.py 162.234 OK
> <string>:9: UserWarning: Use ase.build.bulk() instead
> lrtddft/1.py 121.847 OK
> parallel/fd_parallel_kpt.py 0.000 SKIPPED
> gllb/spin.py 121.788 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> mgga/mgga_sc.py 190.994 OK
> exx/coarse.py 258.423 OK
> vdw/ts09.py 59.654 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> parallel/ut_hsblacs.py 0.406 OK
> fermilevel.py 10.748 OK
> <string>:9: UserWarning: Use ase.build.bulk() instead
> generic/Cu.py 90.051 OK
> <string>:12: UserWarning: Use ase.build.bulk() instead
> ralda/ralda_energy_H2.py 23.399 OK
> response/diamond_absorption.py 48.533 OK
> jellium.py 64.465 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> utilities/ldos.py 58.981 OK
> solvation/swap_atoms.py 50.973 OK
> xc/revPBE_Li.py 33.242 OK
> parallel/lcao_parallel_kpt.py 0.000 SKIPPED
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> ofdft/ofdft_scale.py 66.722 OK
> mgga/nsc_MGGA.py 103.233 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> corehole/h2o_dks.py 174.917 OK
> <string>:28: UserWarning: Use ase.build.bulk() instead
> ralda/ralda_energy_Si.py 331.829 OK
> response/na_plasmon.py 400.039 OK
> <string>:16: UserWarning: Use ase.build.bulk() instead
> pw/expert_diag.py 10.814 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> solvation/spinpol.py 74.500 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> pathological/LDA_unstable.py 2.405 OK
> response/bse_aluminum.py 0.000 SKIPPED
> vdw/quick_spin.py 45.880 OK
> parallel/ut_hsops.py 90.220 OK
> <string>:9: UserWarning: Use ase.build.bulk() instead
> gllb/diamond.py 154.290 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> ext_potential/point_charge.py 162.393 OK
> response/au02_absorption.py 185.302 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> response/pair.py 16.994 OK
> rpa/rpa_energy_N2.py 99.024 OK
> ase_features/wannierk.py 221.392 OK
> parallel/diamond_gllb.py 0.000 SKIPPED
> ut_tddft.py 272.111 OK
> <string>:7: UserWarning: Use ase.build.bulk() instead
> solvation/forces_symmetry.py 157.779 OK
> <string>:22: UserWarning: Use ase.build.bulk() instead
> vdw/ar2.py 305.029 OK
> response/chi0.py 174.477 OK
> pw/si_stress.py 280.681 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> sic/scfsic_n2.py 485.838 OK
> transport.py 581.471 OK
> pathological/nonlocalset.py 283.572 OK
> exx/AA_enthalpy.py 0.000 SKIPPED
> lrtddft/3.py 718.145 OK
> beef.py 1109.688 FAILED!
> #############################################################################
>
> Traceback (most recent call last):
> File
> "/home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/gpaw/test/__init__.py",
>
> line 577, in run_one
> exec(compile(open(filename).read(), filename, 'exec'), loc)
> File
> "/home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/gpaw/test/beef.py",
>
> line 40, in <module>
> h.get_potential_energy()
> File
> "/home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/atoms.py",
>
> line 676, in get_potential_energy
> energy = self._calc.get_potential_energy(self)
> File
> "/home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/gpaw/aseinterface.py",
>
> line 48, in get_potential_energy
> self.calculate(atoms, converge=True)
> File
> "/home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/gpaw/paw.py",
>
> line 305, in calculate
> 'Did not converge! See text output for help.')
> KohnShamConvergenceError: Did not converge! See text output for help.
> #############################################################################
>
> xc/lb94.py 309.878 OK
> <string>:36: UserWarning: Use ase.build.bulk() instead
> response/gw_MoS2_cut.py 159.999 OK
> solvation/forces.py 372.393 OK
> response/gwsi.py 337.739 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> pw/moleculecg.py 10.732 OK
> potential.py 6.067 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> lcao/pair_and_coulomb.py 8.254 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/structure.py:5:
>
> UserWarning: Moved to ase.build
> warnings.warn('Moved to ase.build')
> ase_features/asewannier.py 22.718 OK
> pw/davidson_pw.py 13.228 OK
> /home/aleksei/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/ase/calculators/neighborlist.py:5:
>
> UserWarning: Moved to ase.neighborlist
> warnings.warn('Moved to ase.neighborlist')
> ase_features/neb.py 19.582 OK
> utilities/wannier_ethylene.py 61.414 OK
> lcao/tdgllbsc.py 747.293 OK
> muffintinpot.py 175.651 OK
> sic/nscfsic.py 174.854 OK
> response/bse_MoS2_cut.py 0.000 SKIPPED
> parallel/scalapack_mpirecv_crash.py 0.000 SKIPPED
> response/graphene.py 648.622 OK
> response/symmetry.py 492.711 OK
> coreeig.py 118.708 OK
> =============================================================================
>
> Ran 269 tests out of 290 in 4101.7 seconds
> Tests skipped: 21
> Tests failed: 1
> =============================================================================
>
> aleksei at aleksei-HP-ENVY-dv6-Notebook-PC:~$
>
>
>
> _______________________________________________
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