diff --git a/tests/parsers/fixtures/pw/failed_broyden_factorization/aiida.out b/tests/parsers/fixtures/pw/failed_broyden_factorization/aiida.out index 46f088b28..e69de29bb 100644 --- a/tests/parsers/fixtures/pw/failed_broyden_factorization/aiida.out +++ b/tests/parsers/fixtures/pw/failed_broyden_factorization/aiida.out @@ -1,4 +0,0 @@ - - Program PWSCF v.6.7MaX starts on 4Mar2023 at 16: 3:11 - -# NOTE: lines of output removed diff --git a/tests/parsers/fixtures/pw/failed_broyden_factorization_stdout/CRASH b/tests/parsers/fixtures/pw/failed_broyden_factorization_stdout/CRASH new file mode 120000 index 000000000..afaf93698 --- /dev/null +++ b/tests/parsers/fixtures/pw/failed_broyden_factorization_stdout/CRASH @@ -0,0 +1 @@ +../failed_broyden_factorization/CRASH \ No newline at end of file diff --git a/tests/parsers/fixtures/pw/failed_broyden_factorization_stdout/aiida.out b/tests/parsers/fixtures/pw/failed_broyden_factorization_stdout/aiida.out index 2af066798..9ad72c7ff 100644 --- a/tests/parsers/fixtures/pw/failed_broyden_factorization_stdout/aiida.out +++ b/tests/parsers/fixtures/pw/failed_broyden_factorization_stdout/aiida.out @@ -1,21 +1,6 @@ - - Program PWSCF v.6.7MaX starts on 4Mar2023 at 16: 3:11 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - - Parallel version (MPI), running on 40 processors - # NOTE: lines of output removed - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine broyden (1): factorization %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - stopping ... +# NOTE: lines of output removed diff --git a/tests/parsers/fixtures/pw/failed_computing_cholesky/aiida.out b/tests/parsers/fixtures/pw/failed_computing_cholesky/aiida.out index 2da9a5612..e69de29bb 100644 --- a/tests/parsers/fixtures/pw/failed_computing_cholesky/aiida.out +++ b/tests/parsers/fixtures/pw/failed_computing_cholesky/aiida.out @@ -1,16 +0,0 @@ - - Program PWSCF v.6.4.1 starts on 14Oct2019 at 8:41:38 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - -# NOTE: lines of output removed. - - Davidson diagonalization with overlap - -# NOTE: lines of output removed. diff --git a/tests/parsers/fixtures/pw/failed_computing_cholesky_stdout/CRASH b/tests/parsers/fixtures/pw/failed_computing_cholesky_stdout/CRASH new file mode 120000 index 000000000..5906d2993 --- /dev/null +++ b/tests/parsers/fixtures/pw/failed_computing_cholesky_stdout/CRASH @@ -0,0 +1 @@ +../failed_computing_cholesky/CRASH \ No newline at end of file diff --git a/tests/parsers/fixtures/pw/failed_computing_cholesky_stdout/aiida.out b/tests/parsers/fixtures/pw/failed_computing_cholesky_stdout/aiida.out index 865271806..d55984c80 100644 --- a/tests/parsers/fixtures/pw/failed_computing_cholesky_stdout/aiida.out +++ b/tests/parsers/fixtures/pw/failed_computing_cholesky_stdout/aiida.out @@ -1,18 +1,5 @@ - - Program PWSCF v.6.4.1 starts on 14Oct2019 at 8:41:38 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - # NOTE: lines of output removed. - Davidson diagonalization with overlap - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (668): problems computing cholesky diff --git a/tests/parsers/fixtures/pw/failed_dexx_negative/aiida.out b/tests/parsers/fixtures/pw/failed_dexx_negative/aiida.out index 82d60c0b4..e69de29bb 100644 --- a/tests/parsers/fixtures/pw/failed_dexx_negative/aiida.out +++ b/tests/parsers/fixtures/pw/failed_dexx_negative/aiida.out @@ -1,12 +0,0 @@ - - Program PWSCF v.6.4.1 starts on 14Oct2019 at 8:41:38 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - -# NOTE: roughly 3870 lines of output removed. diff --git a/tests/parsers/fixtures/pw/failed_dexx_negative_stdout/CRASH b/tests/parsers/fixtures/pw/failed_dexx_negative_stdout/CRASH new file mode 120000 index 000000000..34eb566c1 --- /dev/null +++ b/tests/parsers/fixtures/pw/failed_dexx_negative_stdout/CRASH @@ -0,0 +1 @@ +../failed_dexx_negative/CRASH \ No newline at end of file diff --git a/tests/parsers/fixtures/pw/failed_dexx_negative_stdout/aiida.out b/tests/parsers/fixtures/pw/failed_dexx_negative_stdout/aiida.out index 0b6ec6c20..c29da6069 100644 --- a/tests/parsers/fixtures/pw/failed_dexx_negative_stdout/aiida.out +++ b/tests/parsers/fixtures/pw/failed_dexx_negative_stdout/aiida.out @@ -1,16 +1,6 @@ - - Program PWSCF v.6.4.1 starts on 14Oct2019 at 8:41:38 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - -# NOTE: roughly 3870 lines of output removed. +# NOTE: lines of output removed. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +# NOTE: lines of output removed. diff --git a/tests/parsers/fixtures/pw/failed_eigenvectors_convergence/aiida.out b/tests/parsers/fixtures/pw/failed_eigenvectors_convergence/aiida.out index 30d0a53db..e69de29bb 100644 --- a/tests/parsers/fixtures/pw/failed_eigenvectors_convergence/aiida.out +++ b/tests/parsers/fixtures/pw/failed_eigenvectors_convergence/aiida.out @@ -1,4 +0,0 @@ - - Program PWSCF v.6.7MaX starts on 4Mar2023 at 16: 2:58 - -# NOTE: lines of output removed diff --git a/tests/parsers/fixtures/pw/failed_eigenvectors_convergence_stdout/CRASH b/tests/parsers/fixtures/pw/failed_eigenvectors_convergence_stdout/CRASH new file mode 120000 index 000000000..dc596b04b --- /dev/null +++ b/tests/parsers/fixtures/pw/failed_eigenvectors_convergence_stdout/CRASH @@ -0,0 +1 @@ +../failed_eigenvectors_convergence/CRASH \ No newline at end of file diff --git a/tests/parsers/fixtures/pw/failed_eigenvectors_convergence_stdout/aiida.out b/tests/parsers/fixtures/pw/failed_eigenvectors_convergence_stdout/aiida.out index 87dc0961f..7b648766b 100644 --- a/tests/parsers/fixtures/pw/failed_eigenvectors_convergence_stdout/aiida.out +++ b/tests/parsers/fixtures/pw/failed_eigenvectors_convergence_stdout/aiida.out @@ -1,21 +1,6 @@ - - Program PWSCF v.6.7MaX starts on 4Mar2023 at 16: 2:58 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - # NOTE: lines of output removed - - PPCG style diagonalization - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (91): eigenvectors failed to converge %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - stopping ... +# NOTE: lines of output removed diff --git a/tests/parsers/fixtures/pw/failed_g_par/aiida.out b/tests/parsers/fixtures/pw/failed_g_par/aiida.out index 710b185d7..e69de29bb 100644 --- a/tests/parsers/fixtures/pw/failed_g_par/aiida.out +++ b/tests/parsers/fixtures/pw/failed_g_par/aiida.out @@ -1,4 +0,0 @@ - - Program PWSCF v.7.1 starts on 11Feb2023 at 13:37:22 - -# NOTE: lines of output removed diff --git a/tests/parsers/fixtures/pw/failed_g_par_stdout/CRASH b/tests/parsers/fixtures/pw/failed_g_par_stdout/CRASH new file mode 120000 index 000000000..f72b81d27 --- /dev/null +++ b/tests/parsers/fixtures/pw/failed_g_par_stdout/CRASH @@ -0,0 +1 @@ +../failed_g_par/CRASH \ No newline at end of file diff --git a/tests/parsers/fixtures/pw/failed_g_par_stdout/aiida.out b/tests/parsers/fixtures/pw/failed_g_par_stdout/aiida.out index 40f5b92cd..ada22562c 100644 --- a/tests/parsers/fixtures/pw/failed_g_par_stdout/aiida.out +++ b/tests/parsers/fixtures/pw/failed_g_par_stdout/aiida.out @@ -1,30 +1,3 @@ - - Program PWSCF v.7.1 starts on 11Feb2023 at 13:37:22 - # NOTE: many lines of output removed - - Davidson diagonalization with overlap - ----- Real-time Memory Report at c_bands before calling an iterative solver - 2495 MiB given to the printing process from OS - 0 MiB allocation reported by mallinfo(arena+hblkhd) - 722525 MiB available memory on the node where the printing process lives ------------------- - ethr = 2.63E-09, avg # of iterations = 8.0 - - Expectation value of exp(iGx): - (-1.526037739195204E-010,-7.799531768050255E-011) 1.00000000000000 - Electronic Dipole per cell (Ry a.u.) -32.4644296106292 - Ionic Dipole per cell (Ry a.u.) 66659.8520045742 - - Expectation value of exp(iGx): - (1.975451197569155E-005,4.181057215538879E-006) 1.42831277972658 - Electronic Dipole per cell (Ry a.u.) 3.62345243735206 - Ionic Dipole per cell (Ry a.u.) 95584.4382526383 - error: translated G= 0.000000000000000E+000 0.000000000000000E+000 - -0.795109990420963 with crystal coordinates 0 0 - -1 corresponds to ng= 2 but G(ng)= -3.753196446866376E-005 - -2.906841730317554E-004 -0.795110098058144 probably because G_par is NOT a reciprocal lattice vector - # NOTE: many lines of output removed diff --git a/tests/parsers/fixtures/pw/failed_npools_too_high/aiida.out b/tests/parsers/fixtures/pw/failed_npools_too_high/aiida.out index 74a1978eb..e69de29bb 100644 --- a/tests/parsers/fixtures/pw/failed_npools_too_high/aiida.out +++ b/tests/parsers/fixtures/pw/failed_npools_too_high/aiida.out @@ -1,15 +0,0 @@ - - Program PWSCF v.6.4.1 starts on 15Oct2019 at 14:12: 0 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - -# NOTE: 25 lines of output removed - - -# NOTE: duplicate error messages removed diff --git a/tests/parsers/fixtures/pw/failed_npools_too_high_stdout/CRASH b/tests/parsers/fixtures/pw/failed_npools_too_high_stdout/CRASH new file mode 120000 index 000000000..4b985c155 --- /dev/null +++ b/tests/parsers/fixtures/pw/failed_npools_too_high_stdout/CRASH @@ -0,0 +1 @@ +../failed_npools_too_high/CRASH \ No newline at end of file diff --git a/tests/parsers/fixtures/pw/failed_npools_too_high_stdout/aiida.out b/tests/parsers/fixtures/pw/failed_npools_too_high_stdout/aiida.out index e4e1f1d95..aba006e00 100644 --- a/tests/parsers/fixtures/pw/failed_npools_too_high_stdout/aiida.out +++ b/tests/parsers/fixtures/pw/failed_npools_too_high_stdout/aiida.out @@ -1,17 +1,3 @@ - - Program PWSCF v.6.4.1 starts on 15Oct2019 at 14:12: 0 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - -# NOTE: 25 lines of output removed - - # NOTE: duplicate error messages removed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine divide_et_impera (1): diff --git a/tests/parsers/fixtures/pw/failed_qr_failed/aiida.out b/tests/parsers/fixtures/pw/failed_qr_failed/aiida.out index a48adea85..e69de29bb 100644 --- a/tests/parsers/fixtures/pw/failed_qr_failed/aiida.out +++ b/tests/parsers/fixtures/pw/failed_qr_failed/aiida.out @@ -1,18 +0,0 @@ - - Program PWSCF v.6.8 starts on 22Sep2021 at 20:34:38 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - - -# NOTE: lines of output removed. - - Davidson diagonalization with overlap - -# NOTE: lines of output removed. diff --git a/tests/parsers/fixtures/pw/failed_qr_failed_stdout/CRASH b/tests/parsers/fixtures/pw/failed_qr_failed_stdout/CRASH new file mode 120000 index 000000000..839469b41 --- /dev/null +++ b/tests/parsers/fixtures/pw/failed_qr_failed_stdout/CRASH @@ -0,0 +1 @@ +../failed_qr_failed/CRASH \ No newline at end of file diff --git a/tests/parsers/fixtures/pw/failed_qr_failed_stdout/aiida.out b/tests/parsers/fixtures/pw/failed_qr_failed_stdout/aiida.out index 0a4ab1805..569c5991a 100644 --- a/tests/parsers/fixtures/pw/failed_qr_failed_stdout/aiida.out +++ b/tests/parsers/fixtures/pw/failed_qr_failed_stdout/aiida.out @@ -1,26 +1,3 @@ - - Program PWSCF v.6.7MaX starts on 6Mar2023 at 14:36:19 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - - Parallel version (MPI), running on 40 processors - # NOTE: lines of output removed - - total cpu time spent up to now is 25251.4 secs - - total energy = -2035.59194642 Ry - estimated scf accuracy < 0.09128248 Ry - - total magnetization = 1.00 Bohr mag/cell - absolute magnetization = 17.55 Bohr mag/cell - - iteration #326 ecut= 60.00 Ry beta= 0.40 - PPCG style diagonalization [Q, R] = qr(X, 0) failed +# NOTE: lines of output removed diff --git a/tests/parsers/fixtures/pw/failed_s_matrix_not_positive_definite/aiida.out b/tests/parsers/fixtures/pw/failed_s_matrix_not_positive_definite/aiida.out index b9b2c2c49..e69de29bb 100644 --- a/tests/parsers/fixtures/pw/failed_s_matrix_not_positive_definite/aiida.out +++ b/tests/parsers/fixtures/pw/failed_s_matrix_not_positive_definite/aiida.out @@ -1,12 +0,0 @@ - - Program PWSCF v.6.7MaX starts on 23Mar2023 at 10:42: 3 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - -# NOTE: lines of output removed diff --git a/tests/parsers/fixtures/pw/failed_s_matrix_not_positive_definite_stdout/CRASH b/tests/parsers/fixtures/pw/failed_s_matrix_not_positive_definite_stdout/CRASH new file mode 120000 index 000000000..a7c4e9aba --- /dev/null +++ b/tests/parsers/fixtures/pw/failed_s_matrix_not_positive_definite_stdout/CRASH @@ -0,0 +1 @@ +../failed_s_matrix_not_positive_definite/CRASH \ No newline at end of file diff --git a/tests/parsers/fixtures/pw/failed_s_matrix_not_positive_definite_stdout/aiida.out b/tests/parsers/fixtures/pw/failed_s_matrix_not_positive_definite_stdout/aiida.out index 9c5afd201..3f01d0d56 100644 --- a/tests/parsers/fixtures/pw/failed_s_matrix_not_positive_definite_stdout/aiida.out +++ b/tests/parsers/fixtures/pw/failed_s_matrix_not_positive_definite_stdout/aiida.out @@ -1,24 +1,6 @@ - - Program PWSCF v.6.7MaX starts on 23Mar2023 at 10:42: 3 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - - Parallel version (MPI), running on 40 processors - # NOTE: lines of output removed - - iteration #117 ecut= 60.00 Ry beta= 0.32 - Davidson diagonalization with overlap - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (286): S matrix not positive definite %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - stopping ... +# NOTE: lines of output removed diff --git a/tests/parsers/fixtures/pw/failed_too_many_bands_not_converged/aiida.out b/tests/parsers/fixtures/pw/failed_too_many_bands_not_converged/aiida.out index a48adea85..e69de29bb 100644 --- a/tests/parsers/fixtures/pw/failed_too_many_bands_not_converged/aiida.out +++ b/tests/parsers/fixtures/pw/failed_too_many_bands_not_converged/aiida.out @@ -1,18 +0,0 @@ - - Program PWSCF v.6.8 starts on 22Sep2021 at 20:34:38 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - - -# NOTE: lines of output removed. - - Davidson diagonalization with overlap - -# NOTE: lines of output removed. diff --git a/tests/parsers/fixtures/pw/failed_too_many_bands_not_converged_stdout/CRASH b/tests/parsers/fixtures/pw/failed_too_many_bands_not_converged_stdout/CRASH new file mode 120000 index 000000000..90231f330 --- /dev/null +++ b/tests/parsers/fixtures/pw/failed_too_many_bands_not_converged_stdout/CRASH @@ -0,0 +1 @@ +../failed_too_many_bands_not_converged/CRASH \ No newline at end of file diff --git a/tests/parsers/fixtures/pw/failed_too_many_bands_not_converged_stdout/aiida.out b/tests/parsers/fixtures/pw/failed_too_many_bands_not_converged_stdout/aiida.out index 28aedf401..54dfb3b72 100644 --- a/tests/parsers/fixtures/pw/failed_too_many_bands_not_converged_stdout/aiida.out +++ b/tests/parsers/fixtures/pw/failed_too_many_bands_not_converged_stdout/aiida.out @@ -1,22 +1,8 @@ - - Program PWSCF v.6.8 starts on 22Sep2021 at 20:34:38 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - - # NOTE: lines of output removed. - Davidson diagonalization with overlap - -# NOTE: lines of output removed. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine c_bands (1): too many bands are not converged %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +# NOTE: lines of output removed. diff --git a/tests/parsers/fixtures/pw/failed_zhegvd_failed/aiida.out b/tests/parsers/fixtures/pw/failed_zhegvd_failed/aiida.out index d3d650c43..e69de29bb 100644 --- a/tests/parsers/fixtures/pw/failed_zhegvd_failed/aiida.out +++ b/tests/parsers/fixtures/pw/failed_zhegvd_failed/aiida.out @@ -1,4 +0,0 @@ - - Program PWSCF v.6.7MaX starts on 24Feb2023 at 23:11: 7 - -# NOTE: lines of output removed diff --git a/tests/parsers/fixtures/pw/failed_zhegvd_failed_stdout/CRASH b/tests/parsers/fixtures/pw/failed_zhegvd_failed_stdout/CRASH new file mode 120000 index 000000000..1747d8703 --- /dev/null +++ b/tests/parsers/fixtures/pw/failed_zhegvd_failed_stdout/CRASH @@ -0,0 +1 @@ +../failed_zhegvd_failed/CRASH \ No newline at end of file diff --git a/tests/parsers/fixtures/pw/failed_zhegvd_failed_stdout/aiida.out b/tests/parsers/fixtures/pw/failed_zhegvd_failed_stdout/aiida.out index 84a9938f7..d4a67a751 100644 --- a/tests/parsers/fixtures/pw/failed_zhegvd_failed_stdout/aiida.out +++ b/tests/parsers/fixtures/pw/failed_zhegvd_failed_stdout/aiida.out @@ -1,24 +1,6 @@ - - Program PWSCF v.6.7MaX starts on 24Feb2023 at 23:11: 7 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - - Parallel version (MPI), running on 40 processors - # NOTE: lines of output removed - - iteration #285 ecut= 60.00 Ry beta= 0.40 - PPCG style diagonalization - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine ppcg (13): zhegvd failed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - stopping ... +# NOTE: lines of output removed diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong/aiida.out b/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong/aiida.out index 73d01a044..e69de29bb 100644 --- a/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong/aiida.out +++ b/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong/aiida.out @@ -1,107 +0,0 @@ - - Program PWSCF v.6.1 (svn rev. 13369) starts on 31May2019 at 9:26:28 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - - Parallel version (MPI), running on 1 processors - Reading input from aiida.in - - Current dimensions of program PWSCF are: - Max number of different atomic species (ntypx) = 10 - Max number of k-points (npk) = 40000 - Max angular momentum in pseudopotentials (lmaxx) = 3 - - Subspace diagonalization in iterative solution of the eigenvalue problem: - a serial algorithm will be used - - - G-vector sticks info - -------------------- - sticks: dense smooth PW G-vecs: dense smooth PW - Sum 859 433 127 16889 5985 965 - - - - bravais-lattice index = 0 - lattice parameter (alat) = 7.2558 a.u. - unit-cell volume = 270.1072 (a.u.)^3 - number of atoms/cell = 2 - number of atomic types = 1 - number of electrons = 8.00 - number of Kohn-Sham states= 4 - kinetic-energy cutoff = 30.0000 Ry - charge density cutoff = 240.0000 Ry - convergence threshold = 1.0E-06 - mixing beta = 0.7000 - number of iterations used = 8 plain mixing - Exchange-correlation = PBE ( 1 4 3 4 0 0) - nstep = 50 - - - celldm(1)= 7.255773 celldm(2)= 0.000000 celldm(3)= 0.000000 - celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 - - crystal axes: (cart. coord. in units of alat) - a(1) = ( 0.707107 0.707107 0.000000 ) - a(2) = ( 0.707107 0.000000 0.707107 ) - a(3) = ( 0.000000 0.707107 0.707107 ) - - reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 0.707107 0.707107 -0.707107 ) - b(2) = ( 0.707107 -0.707107 0.707107 ) - b(3) = ( -0.707107 0.707107 0.707107 ) - - - PseudoPot. # 1 for Si read from file: - ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF - MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 - Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: - l(1) = 0 - l(2) = 0 - l(3) = 1 - l(4) = 1 - l(5) = 2 - l(6) = 2 - Q(r) pseudized with 0 coefficients - - - atomic species valence mass pseudopotential - Si 4.00 28.08550 Si( 1.00) - - Cartesian axes - - site n. atom positions (alat units) - 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - 2 Si tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) - - Crystallographic axes - - site n. atom positions (cryst. coord.) - 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) - - number of k points= 3 - cart. coord. in units 2pi/alat - k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.3535534 -0.3535534 -0.3535534), wk = 1.0000000 - k( 3) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.7500000 - - cryst. coord. - k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.0000000 - k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 - - Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) - - Smooth grid: 5985 G-vectors FFT dimensions: ( 25, 25, 25) - - Estimated max dynamical RAM per process > 10.86MB - - WARNING: integrated charge= 0.00003902, expected= 114.00000000 diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong_stdout/CRASH b/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong_stdout/CRASH new file mode 120000 index 000000000..1eceb29dc --- /dev/null +++ b/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong_stdout/CRASH @@ -0,0 +1 @@ +../vcrelax_failed_charge_wrong/CRASH \ No newline at end of file diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong_stdout/aiida.out b/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong_stdout/aiida.out index a1dbcb68d..3b8d3a0a9 100644 --- a/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong_stdout/aiida.out +++ b/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong_stdout/aiida.out @@ -1,111 +1,3 @@ - - Program PWSCF v.6.1 (svn rev. 13369) starts on 31May2019 at 9:26:28 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - - Parallel version (MPI), running on 1 processors - Reading input from aiida.in - - Current dimensions of program PWSCF are: - Max number of different atomic species (ntypx) = 10 - Max number of k-points (npk) = 40000 - Max angular momentum in pseudopotentials (lmaxx) = 3 - - Subspace diagonalization in iterative solution of the eigenvalue problem: - a serial algorithm will be used - - - G-vector sticks info - -------------------- - sticks: dense smooth PW G-vecs: dense smooth PW - Sum 859 433 127 16889 5985 965 - - - - bravais-lattice index = 0 - lattice parameter (alat) = 7.2558 a.u. - unit-cell volume = 270.1072 (a.u.)^3 - number of atoms/cell = 2 - number of atomic types = 1 - number of electrons = 8.00 - number of Kohn-Sham states= 4 - kinetic-energy cutoff = 30.0000 Ry - charge density cutoff = 240.0000 Ry - convergence threshold = 1.0E-06 - mixing beta = 0.7000 - number of iterations used = 8 plain mixing - Exchange-correlation = PBE ( 1 4 3 4 0 0) - nstep = 50 - - - celldm(1)= 7.255773 celldm(2)= 0.000000 celldm(3)= 0.000000 - celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 - - crystal axes: (cart. coord. in units of alat) - a(1) = ( 0.707107 0.707107 0.000000 ) - a(2) = ( 0.707107 0.000000 0.707107 ) - a(3) = ( 0.000000 0.707107 0.707107 ) - - reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 0.707107 0.707107 -0.707107 ) - b(2) = ( 0.707107 -0.707107 0.707107 ) - b(3) = ( -0.707107 0.707107 0.707107 ) - - - PseudoPot. # 1 for Si read from file: - ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF - MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 - Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: - l(1) = 0 - l(2) = 0 - l(3) = 1 - l(4) = 1 - l(5) = 2 - l(6) = 2 - Q(r) pseudized with 0 coefficients - - - atomic species valence mass pseudopotential - Si 4.00 28.08550 Si( 1.00) - - Cartesian axes - - site n. atom positions (alat units) - 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - 2 Si tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) - - Crystallographic axes - - site n. atom positions (cryst. coord.) - 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) - - number of k points= 3 - cart. coord. in units 2pi/alat - k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.3535534 -0.3535534 -0.3535534), wk = 1.0000000 - k( 3) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.7500000 - - cryst. coord. - k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.0000000 - k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 - - Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) - - Smooth grid: 5985 G-vectors FFT dimensions: ( 25, 25, 25) - - Estimated max dynamical RAM per process > 10.86MB - - WARNING: integrated charge= 0.00003902, expected= 114.00000000 - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): charge is wrong diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong_stdout/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong_stdout/data-file.xml deleted file mode 100644 index a1c1ee58a..000000000 --- a/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong_stdout/data-file.xml +++ /dev/null @@ -1,398 +0,0 @@ - - - - - - -
- - -
- - -T - - -T - - -F - - -F - - -F - - -F - - - - -None - - -free - - - 7.255773225898359E+000 - - - 7.255773225898359E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - - - - - 5.302406092134177E+000 5.302406092134177E+000 -8.673617379884035E-019 - - - 5.302406092134177E+000 -4.040977760229933E-017 5.302406092134177E+000 - - --4.443939022548928E-017 5.302406092134177E+000 5.302406092134177E+000 - - - - - - 6.841962969096137E-001 6.841962969096137E-001 -6.841962969096137E-001 - - - 6.841962969096137E-001 -6.841962969096137E-001 6.841962969096137E-001 - - --6.841962969096137E-001 6.841962969096137E-001 6.841962969096137E-001 - - - - - - 2 - - - 1 - - - - -Si - - - 2.808550000000000E+001 - - -Si.pbe-n-rrkjus_psl.1.0.0.UPF - - - -./pseudo/ - - - - - - - - 1 - - - 1 - - -T - - -F - - -T - - -F - - - 2 - - - - - - 1 0 0 - 0 1 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - -F - - -F - - - 1 - - - 5.000000000000000E-001 - - - 1.000000000000000E-001 - - - 0.000000000000000E+000 - - -F - - - 5.000000000000000E-001 - - -F - - -F - - - 4.499999880790710E-001 - - - 5.500000119209290E-001 - - - 0.000000000000000E+000 - - - - - - 1.500000000000000E+001 - - - 1.200000000000000E+002 - - - 869 - - -F - - - - 18763 - - - - 6615 - - - - - -F - - -F - - -F - - -F - - - - - 0 - - - 1 - - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - -F - - - - -PBE - - -F - - -F - - - - - 4 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - -pbc - - - - -F - - -F - - -F - - - - - 3 - - - - - - - - - 0.000000000000000E+000 - - - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - - - - - - 3 - - - 1 - - -F - - - 8 - - - 4 - - - 8.000000000000000E+000 - - - - - 2.022273445778091E-001 - - - - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 2.500000000000000E-001 - - - - - - - - 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001 - - - 1.000000000000000E+000 - - - - - - - - 0.000000000000000E+000 0.000000000000000E+000 -6.841962969096136E-001 - - - 7.500000000000000E-001 - - - - - - - - - 869 - - - - 869 - - - - - 832 - - - - - 806 - - - - diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong_stdout/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong_stdout/data-file.xml new file mode 120000 index 000000000..54c3e1aa2 --- /dev/null +++ b/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong_stdout/data-file.xml @@ -0,0 +1 @@ +../vcrelax_failed_charge_wrong/data-file.xml \ No newline at end of file diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal/aiida.out b/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal/aiida.out index a9b79b516..e69de29bb 100644 --- a/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal/aiida.out +++ b/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal/aiida.out @@ -1,103 +0,0 @@ - - Program PWSCF v.6.1 (svn rev. 13369) starts on 31May2019 at 9:26:28 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - - Parallel version (MPI), running on 1 processors - Reading input from aiida.in - - Current dimensions of program PWSCF are: - Max number of different atomic species (ntypx) = 10 - Max number of k-points (npk) = 40000 - Max angular momentum in pseudopotentials (lmaxx) = 3 - - Subspace diagonalization in iterative solution of the eigenvalue problem: - a serial algorithm will be used - - - G-vector sticks info - -------------------- - sticks: dense smooth PW G-vecs: dense smooth PW - Sum 859 433 127 16889 5985 965 - - - - bravais-lattice index = 0 - lattice parameter (alat) = 7.2558 a.u. - unit-cell volume = 270.1072 (a.u.)^3 - number of atoms/cell = 2 - number of atomic types = 1 - number of electrons = 8.00 - number of Kohn-Sham states= 4 - kinetic-energy cutoff = 30.0000 Ry - charge density cutoff = 240.0000 Ry - convergence threshold = 1.0E-06 - mixing beta = 0.7000 - number of iterations used = 8 plain mixing - Exchange-correlation = PBE ( 1 4 3 4 0 0) - nstep = 50 - - - celldm(1)= 7.255773 celldm(2)= 0.000000 celldm(3)= 0.000000 - celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 - - crystal axes: (cart. coord. in units of alat) - a(1) = ( 0.707107 0.707107 0.000000 ) - a(2) = ( 0.707107 0.000000 0.707107 ) - a(3) = ( 0.000000 0.707107 0.707107 ) - - reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 0.707107 0.707107 -0.707107 ) - b(2) = ( 0.707107 -0.707107 0.707107 ) - b(3) = ( -0.707107 0.707107 0.707107 ) - - - PseudoPot. # 1 for Si read from file: - ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF - MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 - Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: - l(1) = 0 - l(2) = 0 - l(3) = 1 - l(4) = 1 - l(5) = 2 - l(6) = 2 - Q(r) pseudized with 0 coefficients - - - atomic species valence mass pseudopotential - Si 4.00 28.08550 Si( 1.00) - - Cartesian axes - - site n. atom positions (alat units) - 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - 2 Si tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) - - Crystallographic axes - - site n. atom positions (cryst. coord.) - 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) - - number of k points= 3 - cart. coord. in units 2pi/alat - k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.3535534 -0.3535534 -0.3535534), wk = 1.0000000 - k( 3) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.7500000 - - cryst. coord. - k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.0000000 - k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 - - Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) - - Smooth grid: 5985 G-vectors FFT dimensions: ( 25, 25, 25) diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal_stdout/CRASH b/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal_stdout/CRASH new file mode 120000 index 000000000..dd17eb38e --- /dev/null +++ b/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal_stdout/CRASH @@ -0,0 +1 @@ +../vcrelax_failed_symmetry_not_orthogonal/CRASH \ No newline at end of file diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal_stdout/aiida.out b/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal_stdout/aiida.out index 6c004ddba..c62dc7812 100644 --- a/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal_stdout/aiida.out +++ b/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal_stdout/aiida.out @@ -1,107 +1,3 @@ - - Program PWSCF v.6.1 (svn rev. 13369) starts on 31May2019 at 9:26:28 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - - Parallel version (MPI), running on 1 processors - Reading input from aiida.in - - Current dimensions of program PWSCF are: - Max number of different atomic species (ntypx) = 10 - Max number of k-points (npk) = 40000 - Max angular momentum in pseudopotentials (lmaxx) = 3 - - Subspace diagonalization in iterative solution of the eigenvalue problem: - a serial algorithm will be used - - - G-vector sticks info - -------------------- - sticks: dense smooth PW G-vecs: dense smooth PW - Sum 859 433 127 16889 5985 965 - - - - bravais-lattice index = 0 - lattice parameter (alat) = 7.2558 a.u. - unit-cell volume = 270.1072 (a.u.)^3 - number of atoms/cell = 2 - number of atomic types = 1 - number of electrons = 8.00 - number of Kohn-Sham states= 4 - kinetic-energy cutoff = 30.0000 Ry - charge density cutoff = 240.0000 Ry - convergence threshold = 1.0E-06 - mixing beta = 0.7000 - number of iterations used = 8 plain mixing - Exchange-correlation = PBE ( 1 4 3 4 0 0) - nstep = 50 - - - celldm(1)= 7.255773 celldm(2)= 0.000000 celldm(3)= 0.000000 - celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 - - crystal axes: (cart. coord. in units of alat) - a(1) = ( 0.707107 0.707107 0.000000 ) - a(2) = ( 0.707107 0.000000 0.707107 ) - a(3) = ( 0.000000 0.707107 0.707107 ) - - reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 0.707107 0.707107 -0.707107 ) - b(2) = ( 0.707107 -0.707107 0.707107 ) - b(3) = ( -0.707107 0.707107 0.707107 ) - - - PseudoPot. # 1 for Si read from file: - ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF - MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 - Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: - l(1) = 0 - l(2) = 0 - l(3) = 1 - l(4) = 1 - l(5) = 2 - l(6) = 2 - Q(r) pseudized with 0 coefficients - - - atomic species valence mass pseudopotential - Si 4.00 28.08550 Si( 1.00) - - Cartesian axes - - site n. atom positions (alat units) - 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - 2 Si tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) - - Crystallographic axes - - site n. atom positions (cryst. coord.) - 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) - - number of k points= 3 - cart. coord. in units 2pi/alat - k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.3535534 -0.3535534 -0.3535534), wk = 1.0000000 - k( 3) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.7500000 - - cryst. coord. - k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.0000000 - k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 - - Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) - - Smooth grid: 5985 G-vectors FFT dimensions: ( 25, 25, 25) - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine checkallsym (2): not orthogonal operation diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal_stdout/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal_stdout/data-file.xml deleted file mode 100644 index a1c1ee58a..000000000 --- a/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal_stdout/data-file.xml +++ /dev/null @@ -1,398 +0,0 @@ - - - - - - -
- - -
- - -T - - -T - - -F - - -F - - -F - - -F - - - - -None - - -free - - - 7.255773225898359E+000 - - - 7.255773225898359E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - - - - - 5.302406092134177E+000 5.302406092134177E+000 -8.673617379884035E-019 - - - 5.302406092134177E+000 -4.040977760229933E-017 5.302406092134177E+000 - - --4.443939022548928E-017 5.302406092134177E+000 5.302406092134177E+000 - - - - - - 6.841962969096137E-001 6.841962969096137E-001 -6.841962969096137E-001 - - - 6.841962969096137E-001 -6.841962969096137E-001 6.841962969096137E-001 - - --6.841962969096137E-001 6.841962969096137E-001 6.841962969096137E-001 - - - - - - 2 - - - 1 - - - - -Si - - - 2.808550000000000E+001 - - -Si.pbe-n-rrkjus_psl.1.0.0.UPF - - - -./pseudo/ - - - - - - - - 1 - - - 1 - - -T - - -F - - -T - - -F - - - 2 - - - - - - 1 0 0 - 0 1 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - -F - - -F - - - 1 - - - 5.000000000000000E-001 - - - 1.000000000000000E-001 - - - 0.000000000000000E+000 - - -F - - - 5.000000000000000E-001 - - -F - - -F - - - 4.499999880790710E-001 - - - 5.500000119209290E-001 - - - 0.000000000000000E+000 - - - - - - 1.500000000000000E+001 - - - 1.200000000000000E+002 - - - 869 - - -F - - - - 18763 - - - - 6615 - - - - - -F - - -F - - -F - - -F - - - - - 0 - - - 1 - - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - -F - - - - -PBE - - -F - - -F - - - - - 4 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - -pbc - - - - -F - - -F - - -F - - - - - 3 - - - - - - - - - 0.000000000000000E+000 - - - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - - - - - - 3 - - - 1 - - -F - - - 8 - - - 4 - - - 8.000000000000000E+000 - - - - - 2.022273445778091E-001 - - - - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 2.500000000000000E-001 - - - - - - - - 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001 - - - 1.000000000000000E+000 - - - - - - - - 0.000000000000000E+000 0.000000000000000E+000 -6.841962969096136E-001 - - - 7.500000000000000E-001 - - - - - - - - - 869 - - - - 869 - - - - - 832 - - - - - 806 - - - - diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal_stdout/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal_stdout/data-file.xml new file mode 120000 index 000000000..89412a25f --- /dev/null +++ b/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal_stdout/data-file.xml @@ -0,0 +1 @@ +../vcrelax_failed_symmetry_not_orthogonal/data-file.xml \ No newline at end of file