[gpaw-users] Fwd: Error in the test suite.
Aleksei
alekcey92 at inbox.ru
Mon Nov 14 20:44:16 CET 2016
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:
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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