[gpaw-users] Fwd: Error in the test suite.
Jens Jørgen Mortensen
jensj at fysik.dtu.dk
Fri Nov 18 11:43:58 CET 2016
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
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