[gpaw-users] Fwd: Error in the test suite.
Aleksei
alekcey92 at inbox.ru
Mon Nov 21 00:14:02 CET 2016
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.
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
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~/testGPAW/1.1.1b1$ 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')
(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)
cat atomH.py
from ase import Atoms
from gpaw import GPAW
atomH = Atoms('H')
atomH.set_cell((6.0, 6.0, 6.0))
atomH.center()
calcAtoms=GPAW(xc='revTPSS', hund=True)
atomH.set_calculator(calcAtoms)
potH = atomH.get_potential_energy()
/testGPAW/1.1.1b1$ python atomH.py
___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 1.1.1b1
|___|_|
User: aleksei at aleksei-HP-ENVY-dv6-Notebook-PC
Date: Mon Nov 21 01:52:49 2016
Arch: x86_64
Pid: 7368
Python: 2.7.12
gpaw: /home/aleksei/.local/lib/python2.7/site-packages/gpaw
_gpaw: /home/aleksei/.local/lib/python2.7/site-packages/_gpaw.so
ase: /home/aleksei/anaconda2/lib/python2.7/site-packages/ase (version 3.12.0)
numpy: /home/aleksei/anaconda2/lib/python2.7/site-packages/numpy (version 1.11.2)
scipy: /home/aleksei/anaconda2/lib/python2.7/site-packages/scipy (version 0.18.1)
units: Angstrom and eV
cores: 1
Input parameters:
hund: True
xc: revTPSS
System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
Initialize ...
H-setup:
name: Hydrogen
id: d65de229564ff8ea4db303e23b6d1ecf
Z: 1
valence: 1
core: 0
charge: 0.0
file: /home/aleksei/gpaw-setups/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
Reference energy: -12.490162
Spin-polarized calculation.
Magnetic moment: 1.000000
Occupation numbers:
Fermi-Dirac: width=0.0000 eV
Convergence criteria:
Maximum total energy change: 0.0005 eV / electron
Maximum integral of absolute density change: 0.0001 electrons
Maximum integral of absolute eigenstate change: 4e-08 eV^2
Maximum number of iterations: 333
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: None MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACKOrthonormalizer layout: Serial LAPACK
Davidson(niter=1, smin=None, normalize=True)
Densities:
Coarse grid: 28*28*28 grid
Fine grid: 56*56*56 grid
Total Charge: 0.000000
Density mixing:
Method: sum
Backend: pulay
Linear mixing parameter: 0.25
Mixing with 3 old densities
No damping of long wave oscillations
Hamiltonian:
XC and Coulomb potentials evaluated on a 56*56*56 grid
Using the revTPSS Exchange-Correlation functional
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 4 multi-grid levels
Coarsest grid: 7 x 7 x 7 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Memory estimate:
Process memory now: 44.11 MiB
Calculator: 15.64 MiB
Density: 6.63 MiB
Arrays: 5.53 MiB
Localized functions: 0.20 MiB
Mixer: 0.90 MiB
Hamiltonian: 7.65 MiB
Arrays: 4.11 MiB
XC: 0.45 MiB
Poisson: 3.07 MiB
vbar: 0.02 MiB
Wavefunctions: 1.36 MiB
Arrays psit_nG: 0.30 MiB
Eigensolver: 0.90 MiB
Projections: 0.00 MiB
Projectors: 0.01 MiB
Overlap op: 0.15 MiB
Total number of cores used: 1
Number of atoms: 1
Number of atomic orbitals: 1
Number of bands in calculation: 1
Bands to converge: occupied states only
Number of valence electrons: 1
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
.--------------.
/| |
/ | |
/ | |
* | |
| | |
| | H |
| .--------------.
| / /
| / /
|/ /
*--------------*
Positions:
0 H 3.000000 3.000000 3.000000
Unit cell:
periodic x y z points spacing
1. axis: no 6.000000 0.000000 0.000000 28 0.2143
2. axis: no 0.000000 6.000000 0.000000 28 0.2143
3. axis: no 0.000000 0.000000 6.000000 28 0.2143
log10-error: total iterations:
time wfs density energy fermi poisson magmom
iter: 1 01:52:50 +1.88 +inf 93789323.684503 0 13 +1.0000
iter: 2 01:52:50 +6.69 +inf 93789323.684503 0 +1.0000
iter: 3 01:52:50 +5.09 +inf 93789323.684503 0 +1.0000
iter: 4 01:52:52 +0.93 -3.82 -1.044743 0 2 +1.0000
iter: 5 01:52:53 +0.51 -1.09 2.730003 0 1 +1.0000
iter: 6 01:52:54 +2.94 -1.04 3.358446 0 1 +1.0000
iter: 7 01:52:55 +2.41 -1.04 2.954555 0 6 +1.0000
iter: 8 01:52:56 +1.12 -1.11 1.010148 0 7 +1.0000
iter: 9 01:52:57 -0.12 -1.39 -1.016628 0 6 +1.0000
iter: 10 01:52:58 -0.66 -2.57 -0.999541 0 3 +1.0000
iter: 11 01:52:59 -0.90 -2.48 -1.008348 0 3 +1.0000
iter: 12 01:53:00 -0.69 -2.57 -1.048775 0 4 +1.0000
iter: 13 01:53:02 -0.76 -2.89 -283.676987 0 3 -1.0000
iter: 14 01:53:03 +4.61 +0.01 30.425296 0 2 +1.0000
iter: 15 01:53:04 +2.84 -0.13 8.911834 0 3 +1.0000
iter: 16 01:53:05 +2.16 -0.24 3.663688 0 7 +1.0000
iter: 17 01:53:06 +2.29 -0.65 1.742163 0 6 +1.0000
iter: 18 01:53:08 +1.78 -0.86 1.224028 0 6 +1.0000
iter: 19 01:53:11 +1.65 -0.95 1.419044 0 5 +1.0000
iter: 20 01:53:13 +1.22 -0.98 1.769800 0 5 +1.0000
iter: 21 01:53:15 +1.06 -1.00 3.614133 0 4 +1.0000
iter: 22 01:53:16 +1.01 -0.92 3.920526 0 5 +1.0000
iter: 23 01:53:17 +0.32 -0.97 1.775554 0 6 +1.0000
iter: 24 01:53:19 +0.45 -1.13 0.590215 0 6 +1.0000
iter: 25 01:53:20 +0.24 -1.40 -0.517202 0 6 +1.0000
iter: 26 01:53:21 +0.60 -1.94 -1.000575 0 5 +1.0000
iter: 27 01:53:22 +0.06 -2.59 -1.017687 0 3 +1.0000
iter: 28 01:53:23 +0.62 -2.76 -1.042712 0 3 +1.0000
iter: 29 01:53:25 +0.46 -3.02 -1.044651 0 2 +1.0000
iter: 30 01:53:26 +0.72 -3.14 -24936.254696 0 3 -1.0000
iter: 31 01:53:27 +5.09 +0.17 20.249199 0 1 +1.0000
iter: 32 01:53:28 +2.85 -0.31 3.292228 0 3 +1.0000
iter: 33 01:53:30 +2.26 -0.47 1.099372 0 6 +1.0000
iter: 34 01:53:32 +1.96 -0.69 0.220399 0 6 +1.0000
iter: 35 01:53:33 +1.60 -0.91 -0.286398 0 6 +1.0000
iter: 36 01:53:35 +1.35 -1.12 -0.304985 0 4 +1.0000
iter: 37 01:53:36 +1.06 -1.20 -0.329822 0 6 +1.0000
iter: 38 01:53:38 +0.73 -1.32 -0.504737 0 6 +1.0000
iter: 39 01:53:40 +0.47 -1.55 -0.609851 0 6 +1.0000
iter: 40 01:53:42 +0.10 -1.72 -0.908627 0 6 +1.0000
iter: 41 01:53:43 +0.62 -2.01 -0.573834 0 4 +1.0000
iter: 42 01:53:44 -0.12 -2.05 -892.210518 0 5 -1.0000
iter: 43 01:53:47 +4.68 -0.01 27.822010 0 5 +1.0000
iter: 44 01:53:49 +2.73 -0.13 9.820477 0 4 +1.0000
iter: 45 01:53:50 +2.27 -0.27 3.846614 0 7 +1.0000
iter: 46 01:53:51 +2.30 -0.64 1.941467 0 6 +1.0000
iter: 47 01:53:53 +1.81 -0.88 1.109198 0 6 +1.0000
iter: 48 01:53:54 +1.71 -1.00 1.215527 0 5 +1.0000
iter: 49 01:53:55 +1.25 -1.02 1.972427 0 5 +1.0000
iter: 50 01:53:57 +1.12 -0.99 4.375774 0 5 +1.0000
iter: 51 01:53:58 +0.76 -0.86 3.649885 0 6 +1.0000
iter: 52 01:53:59 +0.60 -0.95 1.478294 0 6 +1.0000
iter: 53 01:54:00 +0.56 -1.25 0.372586 0 5 +1.0000
iter: 54 01:54:02 -0.21 -1.50 -0.997949 0 5 +1.0000
iter: 55 01:54:03 +1.23 -2.24 -1.048339 0 4 +1.0000
iter: 56 01:54:04 +0.73 -2.72 -1.009078 0 3 +1.0000
iter: 57 01:54:06 +0.96 -2.85 -1.049106 0 3 +1.0000
iter: 58 01:54:07 +0.42 -3.94 -1.048624 0 1 +1.0000
iter: 59 01:54:08 +1.20 -3.64 -1.039285 0 1 +1.0000
iter: 60 01:54:09 +0.42 -3.56 -1.037865 0 1 +1.0000
iter: 61 01:54:11 +1.28 -3.40 -1.033061 0 2 +1.0000
iter: 62 01:54:12 +0.83 -3.45 -1.030976 0 1 +1.0000
iter: 63 01:54:15 +1.46 -3.39 -1.033165 0 2 +1.0000
iter: 64 01:54:16 +0.14 -3.22 -1.030847 0 1 +1.0000
iter: 65 01:54:17 +1.49 -2.67 -7490.573069 0 2 -1.0000
iter: 66 01:54:18 +5.07 +0.08 38.468965 0 2 +1.0000
iter: 67 01:54:19 +2.76 -0.23 6.269145 0 2 +1.0000
iter: 68 01:54:21 +2.02 -0.43 1.697459 0 7 +1.0000
iter: 69 01:54:22 +2.06 -0.84 0.329142 0 6 +1.0000
iter: 70 01:54:23 +1.36 -1.12 -0.122341 0 5 +1.0000
iter: 71 01:54:25 +1.34 -1.25 0.516703 0 5 +1.0000
iter: 72 01:54:27 +0.77 -1.22 1.055658 0 5 +1.0000
iter: 73 01:54:29 +0.85 -1.17 2.926513 0 5 +1.0000
iter: 74 01:54:30 -0.10 -1.03 1.162290 0 6 +1.0000
iter: 75 01:54:31 +0.96 -1.20 -0.768122 0 6 +1.0000
iter: 76 01:54:34 +0.56 -1.85 -0.474291 0 5 +1.0000
iter: 77 01:54:36 -0.06 -1.84 -1.047021 0 5 +1.0000
iter: 78 01:54:37 -0.30 -3.32 -6634.620919 0 1 -1.0000
iter: 79 01:54:38 +5.08 +0.12 21.258231 0 1 +1.0000
iter: 80 01:54:39 +2.82 -0.27 4.454968 0 1 +1.0000
iter: 81 01:54:41 +2.24 -0.42 1.556251 0 7 +1.0000
iter: 82 01:54:44 +2.05 -0.69 0.557096 0 6 +1.0000
iter: 83 01:54:45 +1.68 -0.95 0.268898 0 6 +1.0000
iter: 84 01:54:46 +1.46 -1.11 0.507779 0 5 +1.0000
iter: 85 01:54:48 +1.14 -1.13 0.627364 0 6 +1.0000
iter: 86 01:54:50 +0.85 -1.19 1.068153 0 5 +1.0000
iter: 87 01:54:52 +0.59 -1.20 1.664177 0 4 +1.0000
iter: 88 01:54:53 +0.30 -1.17 3.140687 0 5 +1.0000
iter: 89 01:54:54 +0.68 -1.01 0.585117 0 6 +1.0000
iter: 90 01:54:56 +0.10 -1.48 -0.330902 0 5 +1.0000
iter: 91 01:54:57 +0.47 -1.76 -1.033049 0 5 +1.0000
iter: 92 01:54:58 +0.54 -2.30 -1.030778 0 4 +1.0000
iter: 93 01:54:59 +0.14 -3.25 -1.032547 0 2 +1.0000
iter: 94 01:55:00 +0.63 -3.33 -1.046107 0 3 +1.0000
iter: 95 01:55:02 +0.52 -3.52 -1.047400 0 2 +1.0000
iter: 96 01:55:03 +1.00 -3.74 -31809.030106 0 3 -1.0000
iter: 97 01:55:04 +5.07 +0.20 18.308967 0 2 +1.0000
iter: 98 01:55:05 +2.53 -0.51 0.728143 0 2 +1.0000
iter: 99 01:55:07 +1.88 -0.66 -0.154674 0 6 +1.0000
iter: 100 01:55:08 +1.61 -0.87 -0.575438 0 6 +1.0000
iter: 101 01:55:09 +1.24 -1.06 -0.693883 0 5 +1.0000
iter: 102 01:55:10 +0.65 -1.19 -0.754888 0 3 +1.0000
iter: 103 01:55:12 +0.65 -1.37 -0.868138 0 6 +1.0000
iter: 104 01:55:15 +1.24 -1.62 -0.944381 0 6 +1.0000
iter: 105 01:55:17 -0.03 -1.68 -0.959467 0 4 +1.0000
iter: 106 01:55:18 +0.42 -2.06 -1.010259 0 5 +1.0000
iter: 107 01:55:19 -0.27 -2.24 -1.023424 0 3 +1.0000
iter: 108 01:55:20 -0.08 -2.53 -1.020052 0 3 +1.0000
iter: 109 01:55:21 +0.31 -2.75 -1.021435 0 3 +1.0000
iter: 110 01:55:22 -0.16 -2.90 -1.019063 0 2 +1.0000
iter: 111 01:55:23 -0.64 -2.93 -1.011117 0 2 +1.0000
iter: 112 01:55:24 -0.04 -2.44 -0.854779 0 3 +1.0000
iter: 113 01:55:25 -0.02 -2.43 -186.209178 0 2 -1.0000
iter: 114 01:55:26 +4.47 -0.09 10.710489 0 3 -1.0000
iter: 115 01:55:27 +2.76 -0.06 5.374087 0 3 -1.0000
iter: 116 01:55:28 +2.59 -0.16 3.339265 0 6 -1.0000
iter: 117 01:55:30 +2.42 -0.31 0.873196 0 7 -1.0000
iter: 118 01:55:31 +2.21 -0.44 1.302105 0 7 -1.0000
iter: 119 01:55:32 +2.01 -0.49 1.173233 0 5 -1.0000
iter: 120 01:55:34 +1.77 -0.55 -0.386867 0 7 -1.0000
iter: 121 01:55:36 +1.52 -0.84 -0.577710 0 7 -1.0000
iter: 122 01:55:37 +1.31 -1.53 -0.813237 0 5 -1.0000
iter: 123 01:55:38 +1.01 -1.43 -0.705902 0 5 -1.0000
iter: 124 01:55:39 +0.85 -1.55 -0.242485 0 4 -1.0000
iter: 125 01:55:41 +0.51 -1.48 1.525441 0 5 -1.0000
iter: 126 01:55:42 +0.31 -1.21 1.882858 0 4 -1.0000
iter: 127 01:55:43 +0.12 -1.19 2.124737 0 4 -1.0000
iter: 128 01:55:45 -0.31 -1.18 5.643744 0 6 -1.0000
iter: 129 01:55:47 +0.35 -0.79 0.482144 0 7 -1.0000
iter: 130 01:55:49 -0.89 -1.57 0.487736 0 3 -1.0000
iter: 131 01:55:50 -0.16 -1.62 -0.673815 0 5 -1.0000
iter: 132 01:55:51 +0.13 -2.12 -1.027352 0 5 -1.0000
iter: 133 01:55:52 -0.47 -2.33 -1.008503 0 4 -1.0000
iter: 134 01:55:53 -0.92 -2.44 -0.985166 0 4 -1.0000
iter: 135 01:55:54 -0.14 -3.04 -8530.618848 0 3 +1.0000
iter: 136 01:55:56 +5.11 +0.08 23.621275 0 3 -1.0000
iter: 137 01:55:58 +2.92 -0.20 6.178507 0 2 -1.0000
iter: 138 01:56:00 +2.36 -0.34 2.575745 0 7 -1.0000
iter: 139 01:56:03 +2.10 -0.59 1.097137 0 7 -1.0000
iter: 140 01:56:05 +1.91 -0.91 0.549115 0 6 -1.0000
iter: 141 01:56:06 +1.54 -1.05 0.716504 0 5 -1.0000
iter: 142 01:56:07 +1.38 -1.03 1.093239 0 6 -1.0000
iter: 143 01:56:08 +0.93 -1.08 1.818814 0 5 -1.0000
iter: 144 01:56:09 +0.83 -1.03 3.022941 0 3 -1.0000
iter: 145 01:56:10 +0.39 -0.99 3.788645 0 4 -1.0000
iter: 146 01:56:11 +0.30 -0.93 4.036712 0 5 -1.0000
iter: 147 01:56:14 +0.97 -0.94 -1003.371603 0 6 -1.0000
iter: 148 01:56:16 +5.16 +0.11 23.628993 0 8 +1.0000
iter: 149 01:56:19 +2.17 +0.13 4.735360 0 8 +1.0000
iter: 150 01:56:22 +2.44 -0.09 4.900534 0 8 +1.0000
iter: 151 01:56:24 +2.33 -0.47 1.067139 0 7 +1.0000
iter: 152 01:56:26 +2.40 -0.76 1.174140 0 6 +1.0000
iter: 153 01:56:28 +1.95 -0.79 3.263404 0 6 +1.0000
iter: 154 01:56:29 +1.91 -0.69 5.818123 0 7 +1.0000
iter: 155 01:56:31 +1.54 -0.40 7.080214 0 7 +1.0000
iter: 156 01:56:32 +1.45 -0.59 0.815721 0 7 +1.0000
iter: 157 01:56:33 +0.63 -1.20 -0.236511 0 6 +1.0000
iter: 158 01:56:34 +1.98 -1.34 -0.919197 0 6 +1.0000
iter: 159 01:56:35 +0.29 -1.56 -0.867920 0 5 +1.0000
iter: 160 01:56:37 -0.05 -1.69 -1.023552 0 5 +1.0000
iter: 161 01:56:39 +2.70 -1.91 -0.786064 0 4 +1.0000
iter: 162 01:56:41 +0.77 -1.98 -1.026758 0 5 +1.0000
iter: 163 01:56:42 +0.39 -2.01 -1.017681 0 4 +1.0000
iter: 164 01:56:43 +1.11 -2.49 -0.925054 0 3 +1.0000
iter: 165 01:56:45 +1.16 -2.65 -0.918110 0 3 +1.0000
iter: 166 01:56:48 +0.87 -2.82 -1.010722 0 3 +1.0000
iter: 167 01:56:49 +1.20 -3.36 -1.030270 0 1 +1.0000
iter: 168 01:56:50 +0.63 -3.62 -1.043026 0 1 +1.0000
iter: 169 01:56:51 +1.41 -3.02 -218.949876 0 1 -1.0000
iter: 170 01:56:53 +3.82 +0.08 16.040687 0 1 +1.0000
iter: 171 01:56:55 +2.36 -0.32 9.243365 0 2 +1.0000
iter: 172 01:56:57 +1.67 -0.59 2.027332 0 6 +1.0000
iter: 173 01:56:58 +1.41 -1.06 0.338875 0 5 +1.0000
iter: 174 01:57:00 +0.96 -1.41 -0.109810 0 4 +1.0000
iter: 175 01:57:02 +0.62 -1.54 -0.210889 0 5 +1.0000
iter: 176 01:57:04 +0.27 -1.52 -0.049248 0 4 +1.0000
iter: 177 01:57:05 +0.21 -1.48 0.444247 0 4 +1.0000
iter: 178 01:57:06 -0.18 -1.43 -0.455627 0 6 +1.0000
iter: 179 01:57:08 -0.81 -1.69 -0.901265 0 5 +1.0000
iter: 180 01:57:09 -0.83 -1.87 -0.898268 0 4 +1.0000
iter: 181 01:57:10 -1.25 -2.02 -0.977941 0 4 +1.0000
iter: 182 01:57:11 -0.80 -2.31 -1.046787 0 4 +1.0000
iter: 183 01:57:13 -0.94 -3.47 -1.043563 0 2 +1.0000
iter: 184 01:57:14 +0.64 -3.30 -1.041817 0 2 +1.0000
iter: 185 01:57:15 +0.11 -3.34 -1.031797 0 2 +1.0000
iter: 186 01:57:16 -0.07 -3.22 -1.036467 0 2 +1.0000
iter: 187 01:57:17 -0.15 -3.31 -1.042591 0 2 +1.0000
iter: 188 01:57:19 +0.56 -3.31 -1494.151986 0 3 -1.0000
iter: 189 01:57:20 +4.32 +0.05 21.613088 0 3 +1.0000
iter: 190 01:57:21 +3.06 -0.46 5.372456 0 2 +1.0000
iter: 191 01:57:23 +2.21 -0.77 -0.124866 0 6 +1.0000
iter: 192 01:57:25 +1.61 -1.20 -0.771721 0 5 +1.0000
iter: 193 01:57:27 +1.17 -1.81 -0.975972 0 4 +1.0000
iter: 194 01:57:30 +0.71 -1.63 -0.689848 0 3 +1.0000
iter: 195 01:57:32 +0.34 -1.47 -0.122850 0 3 +1.0000
iter: 196 01:57:33 +0.58 -1.39 0.556975 0 4 +1.0000
iter: 197 01:57:34 -0.12 -1.34 -1937.631930 0 5 -1.0000
iter: 198 01:57:36 +4.72 -0.05 18.481447 0 5 -1.0000
iter: 199 01:57:38 +2.94 -0.06 6.637412 0 6 -1.0000
iter: 200 01:57:40 +2.97 -0.19 4.240659 0 7 -1.0000
iter: 201 01:57:43 +2.65 -0.49 0.846849 0 7 -1.0000
iter: 202 01:57:45 +2.43 -0.95 -0.147523 0 6 -1.0000
iter: 203 01:57:46 +2.00 -0.77 0.794569 0 5 -1.0000
iter: 204 01:57:47 +1.81 -0.67 2.915263 0 5 -1.0000
iter: 205 01:57:48 +1.60 -0.62 6.592267 0 6 -1.0000
iter: 206 01:57:49 +0.76 -0.50 4.893790 0 6 -1.0000
iter: 207 01:57:50 +0.68 -0.55 2.973508 0 7 -1.0000
iter: 208 01:57:52 +1.39 -0.89 -0.646743 0 7 -1.0000
iter: 209 01:57:54 +0.24 -1.15 -0.527140 0 6 -1.0000
iter: 210 01:57:56 +0.18 -1.62 -0.996017 0 5 -1.0000
iter: 211 01:57:59 +0.34 -2.55 -1.014018 0 3 -1.0000
iter: 212 01:58:01 +1.09 -2.72 -1.029712 0 3 -1.0000
iter: 213 01:58:02 +0.15 -3.04 -5043.976691 0 3 +1.0000
iter: 214 01:58:03 +4.85 -0.04 31.075194 0 1 +1.0000
iter: 215 01:58:04 +3.02 +0.02 17.990500 0 2 -1.0000
iter: 216 01:58:05 +2.19 -0.26 4.227687 0 7 -1.0000
iter: 217 01:58:06 +1.77 -0.78 -0.450662 0 6 -1.0000
iter: 218 01:58:08 +1.67 -1.11 -0.325161 0 5 -1.0000
iter: 219 01:58:10 +1.14 -1.04 0.581244 0 4 -1.0000
iter: 220 01:58:12 +1.03 -1.00 2.203378 0 4 -1.0000
iter: 221 01:58:13 +0.23 -0.96 2.373958 0 5 -1.0000
iter: 222 01:58:15 +0.96 -0.91 3.824869 0 5 -1.0000
iter: 223 01:58:16 +0.65 -0.93 4.550879 0 6 -1.0000
iter: 224 01:58:17 +0.12 -0.81 0.836323 0 7 -1.0000
iter: 225 01:58:19 +1.43 -1.35 -0.018188 0 6 -1.0000
iter: 226 01:58:20 -0.18 -1.42 -1506.939732 0 5 +1.0000
iter: 227 01:58:21 +4.66 -0.04 28.800946 0 4 +1.0000
iter: 228 01:58:22 +3.04 -0.01 17.014919 0 5 -1.0000
iter: 229 01:58:24 +2.20 -0.18 7.876921 0 7 -1.0000
iter: 230 01:58:26 +1.85 -0.62 0.525481 0 6 -1.0000
iter: 231 01:58:28 +1.77 -1.05 0.707875 0 5 -1.0000
iter: 232 01:58:29 +1.34 -0.95 1.863527 0 5 -1.0000
iter: 233 01:58:31 +1.07 -0.89 3.731683 0 4 -1.0000
iter: 234 01:58:32 +0.94 -0.80 4.617914 0 5 -1.0000
iter: 235 01:58:33 +0.29 -0.85 4.542858 0 5 -1.0000
iter: 236 01:58:34 +0.76 -0.85 6.273097 0 6 -1.0000
iter: 237 01:58:35 +1.09 -0.75 -0.021684 0 7 -1.0000
iter: 238 01:58:38 -0.06 -1.37 -0.869345 0 6 -1.0000
iter: 239 01:58:40 -0.29 -1.68 -1.036344 0 5 -1.0000
iter: 240 01:58:41 +0.51 -2.45 -1.016599 0 3 -1.0000
iter: 241 01:58:42 +0.60 -2.59 -1.034479 0 3 -1.0000
iter: 242 01:58:44 +0.13 -2.74 -13806.510487 0 3 +1.0000
iter: 243 01:58:46 +5.11 +0.17 21.305758 0 3 -1.0000
iter: 244 01:58:48 +2.61 -0.98 0.139310 0 2 -1.0000
iter: 245 01:58:49 +1.41 -1.13 -0.671272 0 5 -1.0000
iter: 246 01:58:50 +0.89 -1.51 -0.871090 0 5 -1.0000
iter: 247 01:58:52 +0.44 -2.12 -0.941186 0 4 -1.0000
iter: 248 01:58:53 +0.21 -1.92 -0.579330 0 3 -1.0000
iter: 249 01:58:54 -0.16 -1.76 -0.274581 0 4 -1.0000
iter: 250 01:58:55 -0.37 -1.70 0.529548 0 5 -1.0000
iter: 251 01:58:57 +0.99 -1.51 -0.337891 0 5 -1.0000
iter: 252 01:58:58 +0.81 -1.87 -1.030760 0 5 -1.0000
iter: 253 01:58:59 +1.18 -2.31 -1.043511 0 4 -1.0000
iter: 254 01:59:00 +0.66 -3.43 -1.045279 0 1 -1.0000
iter: 255 01:59:01 +0.77 -3.54 -1.049901 0 2 -1.0000
iter: 256 01:59:03 +0.62 -3.87 -1.050864 0 1 -1.0000
iter: 257 01:59:04 +1.34 -3.78 -1.044584 0 1 -1.0000
iter: 258 01:59:05 +0.86 -3.69 -1.041409 0 1 -1.0000
iter: 259 01:59:06 +1.74 -3.57 -17852.270020 0 2 +1.0000
iter: 260 01:59:07 +4.98 +0.01 28.493188 0 1 -1.0000
iter: 261 01:59:09 +2.58 -0.22 7.898253 0 2 -1.0000
iter: 262 01:59:12 +1.89 -0.39 2.354009 0 7 -1.0000
iter: 263 01:59:14 +1.94 -0.89 0.475406 0 5 -1.0000
iter: 264 01:59:16 +1.31 -1.19 0.056649 0 5 -1.0000
iter: 265 01:59:17 +1.21 -1.29 0.503582 0 5 -1.0000
iter: 266 01:59:19 +0.69 -1.25 1.052190 0 5 -1.0000
iter: 267 01:59:20 +0.63 -1.18 2.467564 0 5 -1.0000
iter: 268 01:59:21 +1.17 -1.09 1.235032 0 6 -1.0000
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iter: 272 01:59:27 +0.05 -3.44 -1.041456 0 2 -1.0000
iter: 273 01:59:29 +0.83 -2.87 -0.983745 0 1 -1.0000
iter: 274 01:59:30 -0.18 -2.82 -0.981375 0 1 -1.0000
iter: 275 01:59:31 +0.16 -2.03 -0.608137 0 1 -1.0000
iter: 276 01:59:32 -0.11 -2.03 -0.595953 0 1 -1.0000
iter: 277 01:59:33 +1.17 -2.02 -0.733891 0 4 -1.0000
iter: 278 01:59:35 +0.65 -2.14 -0.892987 0 4 -1.0000
iter: 279 01:59:36 -0.05 -2.31 -1.007137 0 4 -1.0000
iter: 280 01:59:37 -0.05 -2.55 -0.974656 0 3 -1.0000
iter: 281 01:59:38 -0.09 -2.60 -0.986586 0 3 -1.0000
iter: 282 01:59:40 +0.22 -2.73 -1.029016 0 4 -1.0000
iter: 283 01:59:42 -0.75 -3.32 -1.015209 0 3 -1.0000
iter: 284 01:59:44 +0.75 -3.00 -564.563916 0 3 +1.0000
iter: 285 01:59:46 +4.49 +0.05 24.826667 0 3 -1.0000
iter: 286 01:59:48 +2.76 -0.38 9.099499 0 3 -1.0000
iter: 287 01:59:49 +1.93 -0.66 1.682161 0 6 -1.0000
iter: 288 01:59:50 +1.60 -1.09 0.047233 0 5 -1.0000
iter: 289 01:59:51 +0.99 -1.53 -0.580074 0 5 -1.0000
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iter: 291 01:59:54 +0.65 -1.63 -0.702839 0 5 -1.0000
iter: 292 01:59:55 +1.40 -1.84 -1.017999 0 5 -1.0000
iter: 293 01:59:56 +0.37 -2.78 -1.023874 0 3 -1.0000
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iter: 319 02:00:32 +0.66 -0.84 3.343635 0 6 -1.0000
iter: 320 02:00:34 +0.64 -1.00 -0.748400 0 7 -1.0000
iter: 321 02:00:36 +0.04 -1.56 -0.304229 0 6 -1.0000
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iter: 323 02:00:39 +0.82 -2.18 -1.032210 0 4 -1.0000
iter: 324 02:00:40 +1.04 -2.84 -1.040096 0 3 -1.0000
iter: 325 02:00:41 +0.63 -3.27 -1.038776 0 1 -1.0000
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iter: 328 02:00:44 +1.49 -3.66 -82110.560458 0 2 +1.0000
iter: 329 02:00:46 +5.08 +0.13 20.249834 0 1 -1.0000
iter: 330 02:00:47 +2.75 -0.40 4.507610 0 1 -1.0000
iter: 331 02:00:48 +2.11 -0.58 1.073753 0 6 -1.0000
iter: 332 02:00:49 +1.78 -0.89 0.352873 0 6 -1.0000
iter: 333 02:00:51 +1.37 -1.21 -0.000765 0 5 -1.0000
Did not converge!
Here are some tips:
1) Make sure the geometry and spin-state is physically sound.
2) Use less aggressive density mixing.
3) Solve the eigenvalue problem more accurately at each scf-step.
4) Use a smoother distribution function for the occupation numbers.
5) Try adding more empty states.
6) Use enough k-points.
7) Don't let your structure optimization algorithm take too large steps.
8) Solve the Poisson equation more accurately.
9) Better initial guess for the wave functions.
See details here:
https://wiki.fysik.dtu.dk/gpaw/documentation/convergence.html
Traceback (most recent call last):
File "atomH.py", line 12, in <module>
potH = atomH.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/ase/calculators/calculator.py", line 422, in get_potential_energy
energy = self.get_property('energy', atoms)
File "/home/aleksei/anaconda2/lib/python2.7/site-packages/ase/calculators/calculator.py", line 461, in get_property
self.calculate(atoms, [name], system_changes)
File "/home/aleksei/.local/lib/python2.7/site-packages/gpaw/calculator.py", line 266, in calculate
self.log, self.call_observers)
File "/home/aleksei/.local/lib/python2.7/site-packages/gpaw/scf.py", line 94, in run
'Did not converge! See text output for help.')
gpaw.KohnShamConvergenceError: Did not converge! See text output for help.
Timing: incl. excl.
-----------------------------------------------------------
Hamiltonian: 1.418 0.001 0.0% |
Atomic: 0.111 0.000 0.0% |
XC Correction: 0.110 0.110 0.0% |
Calculate atomic Hamiltonians: 0.000 0.000 0.0% |
Communicate: 0.000 0.000 0.0% |
Hartree integrate/restrict: 0.002 0.002 0.0% |
Initialize Hamiltonian: 0.001 0.001 0.0% |
Poisson: 0.277 0.277 0.1% |
XC 3D grid: 1.024 1.024 0.2% |
vbar: 0.001 0.001 0.0% |
LCAO initialization: 0.008 0.006 0.0% |
LCAO eigensolver: 0.001 0.000 0.0% |
Calculate projections: 0.000 0.000 0.0% |
DenseAtomicCorrection: 0.000 0.000 0.0% |
Distribute overlap matrix: 0.000 0.000 0.0% |
Orbital Layouts: 0.000 0.000 0.0% |
Potential matrix: 0.000 0.000 0.0% |
LCAO to grid: 0.000 0.000 0.0% |
Set positions (LCAO WFS): 0.001 0.000 0.0% |
Basic WFS set positions: 0.000 0.000 0.0% |
Basis functions set positions: 0.000 0.000 0.0% |
TCI: Calculate S, T, P: 0.001 0.001 0.0% |
SCF-cycle: 481.262 0.129 0.0% |
Davidson: 2.609 0.828 0.2% |
calc. matrices: 1.614 0.216 0.0% |
Apply hamiltonian: 1.399 1.399 0.3% |
diagonalize: 0.041 0.041 0.0% |
rotate_psi: 0.126 0.126 0.0% |
Density: 1.591 0.008 0.0% |
Atomic density matrices: 0.154 0.154 0.0% |
Mix: 1.307 1.307 0.3% |
Multipole moments: 0.044 0.044 0.0% |
Pseudo density: 0.077 0.072 0.0% |
Symmetrize density: 0.005 0.005 0.0% |
Hamiltonian: 475.246 0.131 0.0% |
Atomic: 41.601 0.215 0.0% |
XC Correction: 41.386 41.386 8.6% |--|
Calculate atomic Hamiltonians: 0.125 0.125 0.0% |
Communicate: 0.003 0.003 0.0% |
Hartree integrate/restrict: 0.977 0.977 0.2% |
Poisson: 41.182 41.182 8.5% |--|
XC 3D grid: 391.084 391.084 80.9% |-------------------------------|
vbar: 0.144 0.144 0.0% |
Orthonormalize: 0.000 0.000 0.0% |
Band Layouts: 0.000 0.000 0.0% |
Inverse Cholesky: 0.000 0.000 0.0% |
calc_s_matrix: 0.000 0.000 0.0% |
projections: 0.000 0.000 0.0% |
rotate_psi: 0.000 0.000 0.0% |
Subspace diag: 1.686 0.043 0.0% |
Band Layouts: 0.025 0.009 0.0% |
Diagonalize: 0.009 0.009 0.0% |
Distribute results: 0.007 0.007 0.0% |
calc_h_matrix: 1.513 0.071 0.0% |
Apply hamiltonian: 1.442 1.442 0.3% |
rotate_psi: 0.104 0.104 0.0% |
Set symmetry: 0.000 0.000 0.0% |
Other: 0.449 0.449 0.1% |
-----------------------------------------------------------
Total: 483.137 100.0%
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