[gpaw-users] Fwd: Error in the test suite.
Jens Jørgen Mortensen
jensj at fysik.dtu.dk
Mon Nov 21 11:53:29 CET 2016
On 11/21/2016 12:14 AM, Aleksei via gpaw-users wrote:
>
> However, the calculation of H atom with revTPSS does not converge (see
> details in a file attached). I checked that LDA, PBE and RPBE works
> fine for the same data.
>
This is unfortunately "normal" behavior for MGGA's in GPAW. For a
hydrogen atom you need to start from LDA or GGA and switch on MGGA
later. You may also need to displace the atom slightly away from being
directly on-top of a grid-point. And then, on a good day, it may converge.
Jens Jørgen
>
> 19.11.2016 16:44, Aleksei via gpaw-users пишет:
>>
>> Yes, beef.py and revTPSS now is OK, but not TPSS:
>>
>> (0, 'BLYP')
>> (1, 'WC')
>> (2, 'HCTH407')
>> (3, 'PBE')
>> (4, 'PW91')
>> (5, 'mBEEF')
>> (6, 'LDA')
>> (7, 'RPBE')
>> (8, 'PBEsol')
>> (9, 'revPBE')
>> (10, 'AM05')
>> (11, 'PBE')
>> (12, 'RPBE')
>> (13, 'LDA')
>> (14, 'revTPSS')
>> (15, 'M06-L')
>> (16, 'PW91')
>> (17, 'revPBE')
>> (18, 'TPSS')
>> Traceback (most recent call last):
>> File "xc.py", line 83, in <module>
>> equal(error, 0, 6e-9)
>> File
>> "/home/aleksei/.local/lib/python2.7/site-packages/gpaw/test/__init__.py",
>> line 28, in equal
>> raise AssertionError(msg)
>> AssertionError: inf != 0 (error: |inf| > 6e-09)
>>
>>
>> Aleksei
>>
>>
>> 18.11.2016 13:43, Jens Jørgen Mortensen пишет:
>>> On 11/18/2016 10:36 AM, Aleksei wrote:
>>>> Hello,
>>>>
>>>> Seems that the problem is with mBEEF-vdW. See output below and a
>>>> file attached . I also found another problem. Before I used
>>>> Enthought Canopy and xc.py test was OK. However, I decided to use
>>>> Anaconda and xc.py now fails (see output below). Is it serious
>>>> problem?
>>>
>>> I've seen xc.py fail for some compilers with -O3 and I believe I
>>> have found a "bug" in GPAW's revTPSS implementation that might
>>> explain this. I think I have fixed that yesterday in the
>>> development version of GPAW. It would be great if you could verify
>>> that it works.
>>>
>>> The development version of GPAW also has a slightly modified beef.py
>>> test which displaces the hydrogen atom away from being directly
>>> on-top of a grid-point. MGGA calculations with GPAW are
>>> unfortunately a bit tricky!
>>>
>>> Jens Jørgen
>>>
>>> PS please reply to the mail list
>>>
>>>>
>>>> Thank you for help!
>>>>
>>>> Aleksei.
>>>>
>>>> python-2.7.12 /home/aleksei/anaconda2/bin/python
>>>> gpaw-1.1.0 /home/aleksei/anaconda2/lib/python2.7/site-packages/gpaw/
>>>> ase-3.12.0 /home/aleksei/anaconda2/lib/python2.7/site-packages/ase/
>>>> numpy-1.11.2
>>>> /home/aleksei/anaconda2/lib/python2.7/site-packages/numpy/
>>>> scipy-0.18.1
>>>> /home/aleksei/anaconda2/lib/python2.7/site-packages/scipy/
>>>> _gpaw /home/aleksei/anaconda2/lib/python2.7/site-packages/_gpaw.so
>>>> parallel /usr/bin/gpaw-python
>>>> FFTW yes
>>>> scalapack no
>>>> libvdwxc no
>>>> PAW-datasets 1: /home/aleksei/gpaw-setups/gpaw-setups-0.9.20000
>>>> Running tests in /tmp/gpaw-test-71PuLD
>>>> Jobs: 1, Cores: 1, debug-mode: False
>>>>
>>>> python xc.py
>>>> (0, 'BLYP')
>>>> (1, 'WC')
>>>> (2, 'HCTH407')
>>>> (3, 'PBE')
>>>> (4, 'PW91')
>>>> (5, 'mBEEF')
>>>> (6, 'LDA')
>>>> (7, 'RPBE')
>>>> (8, 'PBEsol')
>>>> (9, 'revPBE')
>>>> (10, 'AM05')
>>>> (11, 'PBE')
>>>> (12, 'RPBE')
>>>> (13, 'LDA')
>>>> (14, 'revTPSS')
>>>> Traceback (most recent call last):
>>>> File "xc.py", line 81, in <module>
>>>> equal(error, 0, 6e-9)
>>>> File
>>>> "/home/aleksei/anaconda2/lib/python2.7/site-packages/gpaw/test/__init__.py",
>>>> line 28, in equal
>>>> raise AssertionError(msg)
>>>> AssertionError: inf != 0 (error: |inf| > 6e-09)
>>>>
>>>> python beef.py
>>>>
>>>> Scalar-relativistic atomic PBEsol calculation for H (Hydrogen, Z=1)
>>>> 150 radial gridpoints.
>>>> |------------------------------------------------|
>>>> |------------------------------------------------|
>>>> Converged in 12 iterations.
>>>>
>>>> Energy contributions:
>>>> -------------------------
>>>> Kinetic: +0.435838
>>>> XC: -0.239733
>>>> Potential: -0.646079
>>>> -------------------------
>>>> Total: -0.449974
>>>>
>>>> state eigenvalue ekin rmax
>>>> -----------------------------------------------
>>>> 1s^1.0 : -0.232761 0.435838 1.045
>>>> -----------------------------------------------
>>>> (units: Bohr and Hartree)
>>>>
>>>> Generating PAW setup
>>>> Cutoffs:
>>>> rc(s)=0.900
>>>> rc(p)=0.900
>>>> rc(vbar)=0.810
>>>> rc(comp)=0.900
>>>> rc(nct)=0.900
>>>>
>>>> Kinetic energy of the core states: 0.000000
>>>> Charge: 0.0
>>>> Core electrons: 0.0
>>>> Valence electrons: 1.0
>>>> Pseudo-core charge: 0.000000
>>>> Shape function alpha=12.346
>>>> Pseudo-electron charge 0.988506728961
>>>> state eigenvalue norm
>>>> --------------------------------
>>>> 1s(1) : -0.232761 0.988507
>>>> *s : 0.767239
>>>> *p : 0.000000
>>>> --------------------------------
>>>>
>>>> Diagonalizing with gridspacing h=0.050
>>>>
>>>> state all-electron PAW
>>>> -------------------------------
>>>> 1s: -0.232761 -0.233077
>>>> *p: 0.018134
>>>> *d: 0.048370
>>>> *f: 0.075941
>>>> -------------------------------
>>>> mBEEF
>>>> mbeef ensemble started
>>>> wave functions converged
>>>> /home/aleksei/anaconda2/lib/python2.7/site-packages/gpaw/xc/mgga.py:265:
>>>> VisibleDeprecationWarning: using a non-integer number instead of an
>>>> integer will result in an error in the future
>>>> parlen_j = pars[2 + 2 * parlen_i]
>>>> /home/aleksei/anaconda2/lib/python2.7/site-packages/gpaw/xc/mgga.py:267:
>>>> VisibleDeprecationWarning: using a non-integer number instead of an
>>>> integer will result in an error in the future
>>>> pars_i = pars[1:2 + 2 * parlen_i]
>>>> /home/aleksei/anaconda2/lib/python2.7/site-packages/gpaw/xc/mgga.py:268:
>>>> VisibleDeprecationWarning: using a non-integer number instead of an
>>>> integer will result in an error in the future
>>>> pars_j = pars[3 + 2 * parlen_i:]
>>>> mbeef ensemble finished
>>>> mbeef ensemble started
>>>> wave functions converged
>>>> mbeef ensemble finished
>>>> (4.8585659127609508, 0.16565723359570125)
>>>> BEEF-vdW
>>>> beefvdw ensemble started
>>>> beefvdw ensemble finished
>>>> beefvdw ensemble started
>>>> beefvdw ensemble finished
>>>> (5.132201061442931, 0.20250759228555779)
>>>> mBEEF-vdW
>>>> mbeefvdw ensemble started
>>>> wave functions converged
>>>> mbeefvdw ensemble finished
>>>> Traceback (most recent call last):
>>>> File "beef.py", line 40, in <module>
>>>> h.get_potential_energy()
>>>> File
>>>> "/home/aleksei/anaconda2/lib/python2.7/site-packages/ase/atoms.py",
>>>> line 676, in get_potential_energy
>>>> energy = self._calc.get_potential_energy(self)
>>>> File
>>>> "/home/aleksei/anaconda2/lib/python2.7/site-packages/gpaw/aseinterface.py",
>>>> line 48, in get_potential_energy
>>>> self.calculate(atoms, converge=True)
>>>> File
>>>> "/home/aleksei/anaconda2/lib/python2.7/site-packages/gpaw/paw.py",
>>>> line 305, in calculate
>>>> 'Did not converge! See text output for help.')
>>>> gpaw.KohnShamConvergenceError: Did not converge! See text output
>>>> for help.
>>>>
>>>>
>>>>
>>>> 18.11.2016 11:02, Jens Jørgen Mortensen пишет:
>>>>> 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:~$
>>>>>>
>>>>>>
>>>>>>
>>>>>> _______________________________________________
>>>>>> gpaw-users mailing list
>>>>>> gpaw-users at listserv.fysik.dtu.dk
>>>>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>>>>
>>>>
>>>
>>
>>
>>
>> _______________________________________________
>> gpaw-users mailing list
>> gpaw-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
>
>
> _______________________________________________
> gpaw-users mailing list
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