[gpaw-users] Fwd: Error in the test suite.
Aleksei
alekcey92 at inbox.ru
Sat Nov 19 14:44:09 CET 2016
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
>>>
>>
>
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