mirror of
https://github.com/cp2k/cp2k.git
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Reduce test output and update suppression file (#2773)
This commit is contained in:
Matthias Krack
GitHub
parent
acf5a7fac9
commit
c863a3d272
11 changed files with 570 additions and 581 deletions
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@ -2,272 +2,52 @@
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# New entries are highly discouraged because slow tests make all developers wait.
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#
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# Legacy entries. TODO: Please fix.
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#
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# Test produced 204.05 MiB of output.
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Pimd/regtest-1/he32_only.inp
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# Test produced 204.00 MiB of output.
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Pimd/regtest-1/water-in-helium-restart.inp
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# Test produced 203.99 MiB of output.
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Pimd/regtest-1/water-in-helium.inp
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# Test produced 203.99 MiB of output.
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Pimd/regtest-1/water-in-helium-lastforce.inp
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# Test produced 203.83 MiB of output.
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Pimd/regtest-2/water-micro-helium.inp
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# Test produced 149.73 MiB of output.
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Pimd/regtest-2/water-in-helium-striding.inp
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# Test produced 149.61 MiB of output.
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Pimd/regtest-2/he32_only_worm.inp
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# Test produced 149.55 MiB of output.
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Pimd/regtest-2/water-in-helium-worm.inp
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# Test produced 136.11 MiB of output.
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Pimd/regtest-1/he32_only_restart.inp
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# Test produced 117.66 MiB of output.
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QS/regtest-kp-2/cc1.inp
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# Test produced 117.66 MiB of output.
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QS/regtest-kp-2/cc2.inp
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# Test produced 113.49 MiB of output.
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Pimd/regtest-2/w512_pint_piglet.inp
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# Test produced 99.41 MiB of output.
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QS/regtest-kp-2/ccn2.inp
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# Test produced 67.95 MiB of output.
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Pimd/regtest-2/he32_only_worm_restart.inp
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# Test produced 25.08 MiB of output.
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Pimd/regtest-2/w512_pint_gle.inp
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# Test produced 24.69 MiB of output.
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QS/regtest-kp-1/cn_1.inp
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# Test produced 23.90 MiB of output.
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QS/regtest-gpw-4/basis_none_1.inp
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# Test produced 21.58 MiB of output.
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QS/regtest-kp-1/c_1.inp
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# Test produced 21.58 MiB of output.
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QS/regtest-kp-1/c_2.inp
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# Test produced 21.58 MiB of output.
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QS/regtest-kp-1/c_5.inp
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# Test produced 21.58 MiB of output.
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QS/regtest-kp-1/c_6.inp
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# Test produced 19.69 MiB of output.
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Fist/regtest-1-2/deca_ala.inp
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# Test produced 19.54 MiB of output.
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Fist/regtest-1-3/deca_ala_include.inp
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# Test produced 18.01 MiB of output.
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# Test produced 43.25 MiB of output.
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QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp
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# Test produced 17.95 MiB of output.
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QS/regtest-gpw-4/basis_none_2.inp
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# Test produced 15.72 MiB of output.
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QS/regtest-dm-ls-scf-3/H2O-ewindow-01.inp
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# Test produced 15.52 MiB of output.
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xTB/regtest-1/si_kp.inp
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# Test produced 13.62 MiB of output.
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Fist/regtest-12/argon_opt_cell.inp
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# Test produced 13.29 MiB of output.
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# Test produced 31.72 MiB of output.
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QMMM/SE/regtest/mol.inp
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# Test produced 13.13 MiB of output.
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Fist/regtest-3/argon.inp
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# Test produced 24.11 MiB of output.
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QS/regtest-gpw-4/basis_none_1.inp
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# Test produced 12.96 MiB of output.
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Fist/regtest-3/cu_eam_3.inp
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# Test produced 21.61 MiB of output.
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QS/regtest-kp-1/c_5.inp
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# Test produced 11.58 MiB of output.
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QS/regtest-kp-2/ccn4.inp
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# Test produced 19.81 MiB of output.
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Fist/regtest-1-2/deca_ala.inp
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# Test produced 11.05 MiB of output.
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Pimd/regtest-2/w512_pint_pile.inp
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# Test produced 19.66 MiB of output.
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Fist/regtest-1-3/deca_ala_include.inp
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# Test produced 11.05 MiB of output.
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Pimd/regtest-2/w512_pint_qtb_fp0.inp
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# Test produced 18.13 MiB of output.
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QS/regtest-gpw-4/basis_none_2.inp
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# Test produced 11.05 MiB of output.
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Pimd/regtest-2/w512_pint_qtb_fp1.inp
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# Test produced 15.82 MiB of output.
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QS/regtest-dm-ls-scf-3/H2O-ewindow-01.inp
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# Less than 10 MiB (unsorted) --------------------------------------------------
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# Test produced 15.56 MiB of output.
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xTB/regtest-1/si_kp.inp
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# Test produced 6.90 MiB of output.
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xTB/regtest-3/si_kp.inp
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# Test produced 13.79 MiB of output.
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Fist/regtest-12/argon_opt_cell.inp
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# Test produced 2.83 MiB of output.
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xTB/regtest-3/ch2o_dens.inp
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# Test produced 6.90 MiB of output.
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xTB/regtest-3/si_print.inp
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# Test produced 5.53 MiB of output.
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xTB/regtest-5/ice2.inp
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# Test produced 2.94 MiB of output.
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xTB/regtest-5/Ru_geo.inp
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# Test produced 2.15 MiB of output.
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Fist/regtest-12/water_massive.inp
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# Test produced 7.48 MiB of output.
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Fist/regtest-12/acn-3.inp
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# Test produced 4.08 MiB of output.
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Fist/regtest-12/argon_opt_cell_ks.inp
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# Test produced 7.18 MiB of output.
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QS/regtest-embed/H2O_H2_pbe_mp2.inp
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# Test produced 7.16 MiB of output.
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QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp
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# Test produced 2.55 MiB of output.
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QS/regtest-embed/H2_H4_pbe_pbe0_const_pot.inp
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# Test produced 2.60 MiB of output.
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QS/regtest-embed/H_H_pbe_pbe0_triplet_restart.inp
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# Test produced 2.70 MiB of output.
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QS/regtest-embed/H_H_pbe_pbe0_triplet_grid.inp
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# Test produced 6.07 MiB of output.
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# Test produced 13.28 MiB of output.
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QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp
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# Test produced 3.04 MiB of output.
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QS/regtest-rtp-3/wfn_mix_loc-1.inp
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# Test produced 13.21 MiB of output.
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Fist/regtest-3/argon.inp
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# Test produced 3.31 MiB of output.
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QS/regtest-tddfpt-lri/h2o_lri02_es_and_gs.inp
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# Test produced 12.99 MiB of output.
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Fist/regtest-3/cu_eam_3.inp
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# Test produced 9.92 MiB of output.
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QS/regtest-ot/H2O-geo-ot-lumo-all.inp
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# Test produced 4.72 MiB of output.
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# Test produced 12.35 MiB of output.
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QMMM/SE/regtest/mol_sph_cut.inp
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# Test produced 3.33 MiB of output.
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QS/regtest-ls-rtp/H2O-ls-emd.inp
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# Test produced 4.87 MiB of output.
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QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp
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# Test produced 3.08 MiB of output.
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QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp
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# Test produced 6.52 MiB of output.
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QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp
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# Test produced 2.38 MiB of output.
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Fist/regtest-7-1/UO2-4x4x4-autofit.inp
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# Test produced 5.94 MiB of output.
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QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp
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# Test produced 9.55 MiB of output.
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Pimd/regtest-2/w512_pint_nose.inp
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# Test produced 8.35 MiB of output.
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Pimd/regtest-2/w512_pint_qtb_fp1-1.restart
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# Test produced 4.79 MiB of output.
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QS/regtest-ot-1/H2O-print.inp
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# Test produced 4.71 MiB of output.
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Fist/regtest-5/JAC_gen.inp
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# Test produced 7.48 MiB of output.
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Fist/regtest-5/acn-2.inp
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# Test produced 2.03 MiB of output.
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QS/regtest-rtp-2/H2-emd_EM.inp
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# Test produced 4.11 MiB of output.
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QS/regtest-kp-1/c_dos.inp
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# Test produced 6.98 MiB of output.
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QS/regtest-gpw-1/Ne_debug.inp
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# Test produced 3.22 MiB of output.
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp
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# Test produced 4.04 MiB of output.
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp
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# Test produced 2.25 MiB of output.
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp
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# Test produced 2.64 MiB of output.
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp
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# Test produced 3.03 MiB of output.
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp
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# Test produced 2.60 MiB of output.
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Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp
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# Test produced 2.77 MiB of output.
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QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp
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# Test produced 2.83 MiB of output.
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Fist/regtest-1-2/multi_frag.inp
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# Test produced 2.83 MiB of output.
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Fist/regtest-1-2/multi_frag_check.inp
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# Test produced 3.34 MiB of output.
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NEB/regtest-4/NEB-MIXED.inp
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# Test produced 7.84 MiB of output.
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Fist/regtest-4/acn.inp
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# Test produced 4.21 MiB of output.
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Fist/regtest-2/H2O-32_NPT_res_2.inp
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# Test produced 4.09 MiB of output.
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Fist/regtest-2/H2O-ST_debug.inp
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# Test produced 3.59 MiB of output.
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QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp
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# Test produced 6.41 MiB of output.
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QS/C.inp
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# Test produced 4.83 MiB of output.
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QS/regtest-kp-3/cc1.inp
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# Test produced 5.09 MiB of output.
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QS/regtest-kp-2/Al_1_4.inp
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# Test produced 2.15 MiB of output.
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QS/regtest-pao-2/H2O_pao_rotinv.inp
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# Test produced 2.06 MiB of output.
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QS/regtest-gpw-4/H2O-analytic_vee.inp
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# Test produced 8.74 MiB of output.
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QMMM/SE/regtest/mol_CSVR_gen1.inp
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# Test produced 9.98 MiB of output.
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QS/regtest-ot/H2O-geo-ot-lumo-all.inp
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# Test produced 8.80 MiB of output.
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QMMM/SE/regtest/mol_CSVR_gen2.inp
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@ -275,28 +55,163 @@ QMMM/SE/regtest/mol_CSVR_gen2.inp
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# Test produced 8.74 MiB of output.
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QMMM/SE/regtest/mol_CSVR_gen3.inp
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# Test produced 8.74 MiB of output.
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QMMM/SE/regtest/mol_CSVR_gen1.inp
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# Test produced 7.93 MiB of output.
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Fist/regtest-4/acn.inp
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# Test produced 7.61 MiB of output.
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Fist/regtest-12/acn-3.inp
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# Test produced 7.60 MiB of output.
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Fist/regtest-5/acn-2.inp
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# Test produced 7.24 MiB of output.
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QS/regtest-embed/H2O_H2_pbe_mp2.inp
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# Test produced 7.22 MiB of output.
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QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp
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# Test produced 7.15 MiB of output.
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xTB/regtest-3/si_print.inp
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# Test produced 7.09 MiB of output.
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QS/regtest-gpw-1/Ne_debug.inp
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# Test produced 6.93 MiB of output.
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xTB/regtest-3/si_kp.inp
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# Test produced 6.61 MiB of output.
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QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp
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# Test produced 6.01 MiB of output.
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QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp
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# Test produced 5.87 MiB of output.
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SE/regtest-2-1/hcl_ot.inp
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# Test produced 5.62 MiB of output.
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp
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# Test produced 5.59 MiB of output.
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xTB/regtest-5/ice2.inp
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# Test produced 5.03 MiB of output.
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QS/regtest-ot-1/H2O-print.inp
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# Test produced 4.95 MiB of output.
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QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp
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# Test produced 4.91 MiB of output.
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Fist/regtest-2/H2O-ST_debug.inp
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# Test produced 4.81 MiB of output.
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp
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# Test produced 4.74 MiB of output.
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Fist/regtest-5/JAC_gen.inp
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# Test produced 4.55 MiB of output.
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Fist/regtest-1-4/argon_atprop.inp
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# Test produced 4.47 MiB of output.
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SE/regtest-2-1/hcl.inp
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# Test produced 5.87 MiB of output.
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SE/regtest-2-1/hcl_ot.inp
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# Test produced 4.44 MiB of output.
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp
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# Test produced 4.41 MiB of output.
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Fist/regtest-2/H2O-32_NPT_res_2.inp
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# Test produced 4.32 MiB of output.
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SE/regtest-2-1/hcl_z.inp
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# Test produced 2.16 MiB of output.
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Fist/regtest-6/JAC_distr.inp
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# Test produced 4.16 MiB of output.
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Fist/regtest-12/argon_opt_cell_ks.inp
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# Test produced 2.05 MiB of output.
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp
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# Test produced 3.79 MiB of output.
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Fist/regtest-1-2/multi_frag.inp
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# Test produced 3.73 MiB of output.
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QS/C.inp
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# Test produced 3.69 MiB of output.
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QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp
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# Test produced 3.53 MiB of output.
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QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp
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# Test produced 3.52 MiB of output.
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QS/regtest-tddfpt-lri/h2o_lri02_es_and_gs.inp
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# Test produced 3.44 MiB of output.
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Fist/regtest-7-1/UO2-4x4x4-autofit.inp
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# Test produced 3.42 MiB of output.
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QS/regtest-ls-rtp/H2O-ls-emd.inp
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# Test produced 3.36 MiB of output.
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NEB/regtest-4/NEB-MIXED.inp
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# Test produced 3.31 MiB of output.
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp
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# Test produced 3.36 MiB of output.
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NEB/regtest-4/NEB-MIXED.inp
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# Test produced 3.14 MiB of output.
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Fist/regtest-1-2/multi_frag_check.inp
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# Test produced 3.10 MiB of output.
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QS/regtest-rtp-3/wfn_mix_loc-1.inp
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# Test produced 2.99 MiB of output.
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xTB/regtest-5/Ru_geo.inp
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# Test produced 2.91 MiB of output.
|
||||
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp
|
||||
|
||||
# Test produced 2.86 MiB of output.
|
||||
xTB/regtest-3/ch2o_dens.inp
|
||||
|
||||
# Test produced 2.85 MiB of output.
|
||||
QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp
|
||||
|
||||
# Test produced 2.75 MiB of output.
|
||||
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp
|
||||
|
||||
# Test produced 2.74 MiB of output.
|
||||
QS/regtest-embed/H_H_pbe_pbe0_triplet_grid.inp
|
||||
|
||||
# Test produced 2.64 MiB of output.
|
||||
QS/regtest-embed/H_H_pbe_pbe0_triplet_restart.inp
|
||||
|
||||
# Test produced 2.60 MiB of output.
|
||||
QS/regtest-embed/H2_H4_pbe_pbe0_const_pot.inp
|
||||
|
||||
# Test produced 2.60 MiB of output.
|
||||
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp
|
||||
|
||||
# Test produced 2.04 MiB of output.
|
||||
NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp
|
||||
# Test produced 2.31 MiB of output.
|
||||
Fist/regtest-12/water_massive.inp
|
||||
|
||||
# Test produced 2.18 MiB of output.
|
||||
Pimd/regtest-2/w512_pint_qtb_fp1.inp
|
||||
|
||||
# Test produced 2.16 MiB of output.
|
||||
Fist/regtest-6/JAC_distr.inp
|
||||
|
||||
# Test produced 2.15 MiB of output.
|
||||
QS/regtest-pao-2/H2O_pao_rotinv.inp
|
||||
|
||||
# Test produced 2.07 MiB of output.
|
||||
QS/regtest-rtp-2/H2-emd_EM.inp
|
||||
|
||||
# Test produced 2.06 MiB of output.
|
||||
QS/regtest-gpw-4/H2O-analytic_vee.inp
|
||||
|
||||
# Test produced 2.05 MiB of output.
|
||||
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp
|
||||
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -32,10 +32,22 @@
|
|||
CENTROID_SPEED F
|
||||
&END INIT
|
||||
&PRINT
|
||||
&CENTROID_GYR OFF
|
||||
&CENTROID_GYR off
|
||||
&END CENTROID_GYR
|
||||
&CENTROID_POS off
|
||||
&END CENTROID_POS
|
||||
&CENTROID_VEL off
|
||||
&END CENTROID_VEL
|
||||
&END PRINT
|
||||
&END PINT
|
||||
&PRINT
|
||||
&RESTART off
|
||||
&END RESTART
|
||||
&RESTART_HISTORY off
|
||||
&END RESTART_HISTORY
|
||||
&TRAJECTORY off
|
||||
&END TRAJECTORY
|
||||
&END PRINT
|
||||
&END MOTION
|
||||
&FORCE_EVAL
|
||||
METHOD FIST
|
||||
|
|
|
|||
|
|
@ -26,10 +26,22 @@
|
|||
CENTROID_SPEED F
|
||||
&END INIT
|
||||
&PRINT
|
||||
&CENTROID_GYR OFF
|
||||
&CENTROID_GYR off
|
||||
&END CENTROID_GYR
|
||||
&CENTROID_POS off
|
||||
&END CENTROID_POS
|
||||
&CENTROID_VEL off
|
||||
&END CENTROID_VEL
|
||||
&END PRINT
|
||||
&END PINT
|
||||
&PRINT
|
||||
&RESTART off
|
||||
&END RESTART
|
||||
&RESTART_HISTORY off
|
||||
&END RESTART_HISTORY
|
||||
&TRAJECTORY off
|
||||
&END TRAJECTORY
|
||||
&END PRINT
|
||||
&END MOTION
|
||||
&FORCE_EVAL
|
||||
METHOD FIST
|
||||
|
|
|
|||
|
|
@ -29,10 +29,22 @@
|
|||
THERMOSTAT_SEED 12
|
||||
&END INIT
|
||||
&PRINT
|
||||
&CENTROID_GYR OFF
|
||||
&CENTROID_GYR off
|
||||
&END CENTROID_GYR
|
||||
&CENTROID_POS off
|
||||
&END CENTROID_POS
|
||||
&CENTROID_VEL off
|
||||
&END CENTROID_VEL
|
||||
&END PRINT
|
||||
&END PINT
|
||||
&PRINT
|
||||
&RESTART off
|
||||
&END RESTART
|
||||
&RESTART_HISTORY off
|
||||
&END RESTART_HISTORY
|
||||
&TRAJECTORY off
|
||||
&END TRAJECTORY
|
||||
&END PRINT
|
||||
&END MOTION
|
||||
&FORCE_EVAL
|
||||
METHOD FIST
|
||||
|
|
|
|||
|
|
@ -33,10 +33,22 @@
|
|||
THERMOSTAT_SEED 12
|
||||
&END INIT
|
||||
&PRINT
|
||||
&CENTROID_GYR OFF
|
||||
&CENTROID_GYR off
|
||||
&END CENTROID_GYR
|
||||
&CENTROID_POS off
|
||||
&END CENTROID_POS
|
||||
&CENTROID_VEL off
|
||||
&END CENTROID_VEL
|
||||
&END PRINT
|
||||
&END PINT
|
||||
&PRINT
|
||||
&RESTART off
|
||||
&END RESTART
|
||||
&RESTART_HISTORY off
|
||||
&END RESTART_HISTORY
|
||||
&TRAJECTORY off
|
||||
&END TRAJECTORY
|
||||
&END PRINT
|
||||
&END MOTION
|
||||
&FORCE_EVAL
|
||||
METHOD FIST
|
||||
|
|
|
|||
|
|
@ -33,10 +33,22 @@
|
|||
THERMOSTAT_SEED 12
|
||||
&END INIT
|
||||
&PRINT
|
||||
&CENTROID_GYR OFF
|
||||
&CENTROID_GYR off
|
||||
&END CENTROID_GYR
|
||||
&CENTROID_POS off
|
||||
&END CENTROID_POS
|
||||
&CENTROID_VEL off
|
||||
&END CENTROID_VEL
|
||||
&END PRINT
|
||||
&END PINT
|
||||
&PRINT
|
||||
&RESTART on
|
||||
&END RESTART
|
||||
&RESTART_HISTORY off
|
||||
&END RESTART_HISTORY
|
||||
&TRAJECTORY off
|
||||
&END TRAJECTORY
|
||||
&END PRINT
|
||||
&END MOTION
|
||||
&FORCE_EVAL
|
||||
METHOD FIST
|
||||
|
|
|
|||
|
|
@ -1,62 +1,64 @@
|
|||
&FORCE_EVAL
|
||||
&DFT
|
||||
&QS
|
||||
METHOD GPW
|
||||
&END QS
|
||||
&KPOINTS
|
||||
SCHEME MONKHORST-PACK 2 2 1
|
||||
&END KPOINTS
|
||||
&XC
|
||||
&XC_FUNCTIONAL PBE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&SCF
|
||||
SCF_GUESS ATOMIC
|
||||
MAX_SCF 1
|
||||
&MIXING
|
||||
METHOD DIRECT_P_MIXING
|
||||
ALPHA 0.40
|
||||
&END
|
||||
&END SCF
|
||||
&PRINT
|
||||
&KS_CSR_WRITE
|
||||
BINARY .TRUE.
|
||||
THRESHOLD 1.0E-4
|
||||
REAL_SPACE .TRUE.
|
||||
&END
|
||||
&END
|
||||
BASIS_SET_FILE_NAME BASIS_MOLOPT
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&KIND B
|
||||
BASIS_SET SZV-MOLOPT-SR-GTH
|
||||
POTENTIAL GTH-PBE
|
||||
&END KIND
|
||||
&KIND N
|
||||
BASIS_SET SZV-MOLOPT-SR-GTH
|
||||
POTENTIAL GTH-PBE
|
||||
&END KIND
|
||||
&TOPOLOGY
|
||||
&END
|
||||
&CELL
|
||||
ABC 4.3483 5.0209 15.0
|
||||
&END CELL
|
||||
&COORD
|
||||
SCALED
|
||||
N 0.0000 0 0
|
||||
B 0.3333 0 0
|
||||
N 0.5000 0.2500 0
|
||||
B 0.8333 0.2500 0
|
||||
N 0.0000 0.5000 0
|
||||
B 0.3333 0.5000 0
|
||||
N 0.5000 0.7500 0
|
||||
B 0.8333 0.7500 0
|
||||
&END COORD
|
||||
&END SUBSYS
|
||||
STRESS_TENSOR ANALYTICAL
|
||||
&DFT
|
||||
&QS
|
||||
METHOD GPW
|
||||
&END QS
|
||||
&KPOINTS
|
||||
SCHEME MONKHORST-PACK 2 2 1
|
||||
&END KPOINTS
|
||||
&XC
|
||||
&XC_FUNCTIONAL PBE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&SCF
|
||||
MAX_SCF 1
|
||||
SCF_GUESS ATOMIC
|
||||
&MIXING
|
||||
ALPHA 0.40
|
||||
METHOD DIRECT_P_MIXING
|
||||
&END MIXING
|
||||
&PRINT
|
||||
&RESTART off
|
||||
&END RESTART
|
||||
&END PRINT
|
||||
&END SCF
|
||||
&PRINT
|
||||
&KS_CSR_WRITE
|
||||
BINARY .TRUE.
|
||||
THRESHOLD 1.0E-4
|
||||
REAL_SPACE .TRUE.
|
||||
&END KS_CSR_WRITE
|
||||
&END PRINT
|
||||
BASIS_SET_FILE_NAME BASIS_MOLOPT
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&KIND B
|
||||
BASIS_SET SZV-MOLOPT-SR-GTH
|
||||
POTENTIAL GTH-PBE
|
||||
&END KIND
|
||||
&KIND N
|
||||
BASIS_SET SZV-MOLOPT-SR-GTH
|
||||
POTENTIAL GTH-PBE
|
||||
&END KIND
|
||||
&CELL
|
||||
ABC 4.3483 5.0209 15.0
|
||||
&END CELL
|
||||
&COORD
|
||||
SCALED
|
||||
N 0.0000 0 0
|
||||
B 0.3333 0 0
|
||||
N 0.5000 0.2500 0
|
||||
B 0.8333 0.2500 0
|
||||
N 0.0000 0.5000 0
|
||||
B 0.3333 0.5000 0
|
||||
N 0.5000 0.7500 0
|
||||
B 0.8333 0.7500 0
|
||||
&END COORD
|
||||
&END SUBSYS
|
||||
STRESS_TENSOR ANALYTICAL
|
||||
&END FORCE_EVAL
|
||||
&GLOBAL
|
||||
PROJECT BN
|
||||
RUN_TYPE energy
|
||||
PRINT_LEVEL MEDIUM
|
||||
PROJECT BN
|
||||
RUN_TYPE energy
|
||||
PRINT_LEVEL low
|
||||
&END GLOBAL
|
||||
|
|
|
|||
|
|
@ -1,71 +1,74 @@
|
|||
&FORCE_EVAL
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME GTH_BASIS_SETS
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
&MGRID
|
||||
CUTOFF 120
|
||||
REL_CUTOFF 30
|
||||
&END MGRID
|
||||
&QS
|
||||
METHOD GPW
|
||||
EPS_DEFAULT 1.0E-14
|
||||
EXTRAPOLATION USE_GUESS
|
||||
&END QS
|
||||
&SCF
|
||||
EPS_SCF 1.0E-4
|
||||
SCF_GUESS ATOMIC
|
||||
MAX_SCF 20
|
||||
&MIXING
|
||||
METHOD BROYDEN_MIXING
|
||||
ALPHA 0.50
|
||||
&END
|
||||
CHOLESKY OFF
|
||||
EPS_EIGVAL 1.e-5
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PADE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&KPOINTS
|
||||
SCHEME MONKHORST-PACK 2 2 2
|
||||
SYMMETRY ON
|
||||
WAVEFUNCTIONS COMPLEX
|
||||
EPS_GEO 1.e-8
|
||||
FULL_GRID ON
|
||||
VERBOSE F
|
||||
PARALLEL_GROUP_SIZE 0
|
||||
&END KPOINTS
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 3.56683 3.56683 3.56683
|
||||
&END CELL
|
||||
&COORD
|
||||
SCALED
|
||||
C 0.100000 0.000000 0.000000
|
||||
C 0.500000 0.500000 0.000000
|
||||
C 0.500000 0.000000 0.500000
|
||||
C 0.000000 0.500000 0.500000
|
||||
C 0.250000 0.250000 0.250000
|
||||
C 0.250000 0.750000 0.750000
|
||||
C 0.750000 0.250000 0.750000
|
||||
C 0.750000 0.750000 0.250000
|
||||
&END COORD
|
||||
&KIND C
|
||||
BASIS_SET SZV-GTH
|
||||
POTENTIAL GTH-PADE-q4
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME GTH_BASIS_SETS
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
&MGRID
|
||||
CUTOFF 120
|
||||
REL_CUTOFF 30
|
||||
&END MGRID
|
||||
&QS
|
||||
METHOD GPW
|
||||
EPS_DEFAULT 1.0E-14
|
||||
EXTRAPOLATION USE_GUESS
|
||||
&END QS
|
||||
&SCF
|
||||
CHOLESKY OFF
|
||||
EPS_EIGVAL 1.e-5
|
||||
EPS_SCF 1.0E-4
|
||||
MAX_SCF 20
|
||||
SCF_GUESS ATOMIC
|
||||
&MIXING
|
||||
ALPHA 0.50
|
||||
METHOD BROYDEN_MIXING
|
||||
&END MIXING
|
||||
&PRINT
|
||||
&RESTART off
|
||||
&END RESTART
|
||||
&END PRINT
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PADE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&KPOINTS
|
||||
SCHEME MONKHORST-PACK 2 2 2
|
||||
SYMMETRY ON
|
||||
WAVEFUNCTIONS COMPLEX
|
||||
EPS_GEO 1.e-8
|
||||
FULL_GRID ON
|
||||
VERBOSE F
|
||||
PARALLEL_GROUP_SIZE 0
|
||||
&END KPOINTS
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 3.56683 3.56683 3.56683
|
||||
&END CELL
|
||||
&COORD
|
||||
SCALED
|
||||
C 0.100000 0.000000 0.000000
|
||||
C 0.500000 0.500000 0.000000
|
||||
C 0.500000 0.000000 0.500000
|
||||
C 0.000000 0.500000 0.500000
|
||||
C 0.250000 0.250000 0.250000
|
||||
C 0.250000 0.750000 0.750000
|
||||
C 0.750000 0.250000 0.750000
|
||||
C 0.750000 0.750000 0.250000
|
||||
&END COORD
|
||||
&KIND C
|
||||
BASIS_SET SZV-GTH
|
||||
POTENTIAL GTH-PADE-q4
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
&GLOBAL
|
||||
PROJECT C
|
||||
RUN_TYPE GEO_OPT
|
||||
PRINT_LEVEL LOW
|
||||
PROJECT C
|
||||
RUN_TYPE GEO_OPT
|
||||
PRINT_LEVEL LOW
|
||||
&END GLOBAL
|
||||
&MOTION
|
||||
&GEO_OPT
|
||||
OPTIMIZER LBFGS
|
||||
MAX_ITER 2
|
||||
&END
|
||||
&END
|
||||
|
||||
&GEO_OPT
|
||||
OPTIMIZER LBFGS
|
||||
MAX_ITER 2
|
||||
&END GEO_OPT
|
||||
&END MOTION
|
||||
|
|
|
|||
|
|
@ -1,71 +1,74 @@
|
|||
&FORCE_EVAL
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME GTH_BASIS_SETS
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
&MGRID
|
||||
CUTOFF 120
|
||||
REL_CUTOFF 30
|
||||
&END MGRID
|
||||
&QS
|
||||
METHOD GPW
|
||||
EPS_DEFAULT 1.0E-14
|
||||
EXTRAPOLATION LINEAR_P
|
||||
&END QS
|
||||
&SCF
|
||||
EPS_SCF 1.0E-4
|
||||
SCF_GUESS ATOMIC
|
||||
MAX_SCF 20
|
||||
&MIXING
|
||||
METHOD BROYDEN_MIXING
|
||||
ALPHA 0.50
|
||||
&END
|
||||
CHOLESKY OFF
|
||||
EPS_EIGVAL 1.e-5
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PADE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&KPOINTS
|
||||
SCHEME MONKHORST-PACK 2 2 2
|
||||
SYMMETRY ON
|
||||
WAVEFUNCTIONS COMPLEX
|
||||
EPS_GEO 1.e-8
|
||||
FULL_GRID ON
|
||||
VERBOSE F
|
||||
PARALLEL_GROUP_SIZE 0
|
||||
&END KPOINTS
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 3.56683 3.56683 3.56683
|
||||
&END CELL
|
||||
&COORD
|
||||
SCALED
|
||||
C 0.100000 0.000000 0.000000
|
||||
C 0.500000 0.500000 0.000000
|
||||
C 0.500000 0.000000 0.500000
|
||||
C 0.000000 0.500000 0.500000
|
||||
C 0.250000 0.250000 0.250000
|
||||
C 0.250000 0.750000 0.750000
|
||||
C 0.750000 0.250000 0.750000
|
||||
C 0.750000 0.750000 0.250000
|
||||
&END COORD
|
||||
&KIND C
|
||||
BASIS_SET SZV-GTH
|
||||
POTENTIAL GTH-PADE-q4
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME GTH_BASIS_SETS
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
&MGRID
|
||||
CUTOFF 120
|
||||
REL_CUTOFF 30
|
||||
&END MGRID
|
||||
&QS
|
||||
METHOD GPW
|
||||
EPS_DEFAULT 1.0E-14
|
||||
EXTRAPOLATION LINEAR_P
|
||||
&END QS
|
||||
&SCF
|
||||
CHOLESKY OFF
|
||||
EPS_EIGVAL 1.e-5
|
||||
EPS_SCF 1.0E-4
|
||||
MAX_SCF 20
|
||||
SCF_GUESS ATOMIC
|
||||
&MIXING
|
||||
ALPHA 0.50
|
||||
METHOD BROYDEN_MIXING
|
||||
&END MIXING
|
||||
&PRINT
|
||||
&RESTART off
|
||||
&END RESTART
|
||||
&END PRINT
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PADE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&KPOINTS
|
||||
SCHEME MONKHORST-PACK 2 2 2
|
||||
SYMMETRY ON
|
||||
WAVEFUNCTIONS COMPLEX
|
||||
EPS_GEO 1.e-8
|
||||
FULL_GRID ON
|
||||
VERBOSE F
|
||||
PARALLEL_GROUP_SIZE 0
|
||||
&END KPOINTS
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 3.56683 3.56683 3.56683
|
||||
&END CELL
|
||||
&COORD
|
||||
SCALED
|
||||
C 0.100000 0.000000 0.000000
|
||||
C 0.500000 0.500000 0.000000
|
||||
C 0.500000 0.000000 0.500000
|
||||
C 0.000000 0.500000 0.500000
|
||||
C 0.250000 0.250000 0.250000
|
||||
C 0.250000 0.750000 0.750000
|
||||
C 0.750000 0.250000 0.750000
|
||||
C 0.750000 0.750000 0.250000
|
||||
&END COORD
|
||||
&KIND C
|
||||
BASIS_SET SZV-GTH
|
||||
POTENTIAL GTH-PADE-q4
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
&GLOBAL
|
||||
PROJECT C
|
||||
RUN_TYPE GEO_OPT
|
||||
PRINT_LEVEL LOW
|
||||
PROJECT C
|
||||
RUN_TYPE GEO_OPT
|
||||
PRINT_LEVEL LOW
|
||||
&END GLOBAL
|
||||
&MOTION
|
||||
&GEO_OPT
|
||||
OPTIMIZER LBFGS
|
||||
MAX_ITER 2
|
||||
&END
|
||||
&END
|
||||
|
||||
&GEO_OPT
|
||||
OPTIMIZER LBFGS
|
||||
MAX_ITER 2
|
||||
&END GEO_OPT
|
||||
&END MOTION
|
||||
|
|
|
|||
|
|
@ -1,71 +1,74 @@
|
|||
&FORCE_EVAL
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME GTH_BASIS_SETS
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
&MGRID
|
||||
CUTOFF 120
|
||||
REL_CUTOFF 30
|
||||
&END MGRID
|
||||
&QS
|
||||
METHOD GPW
|
||||
EPS_DEFAULT 1.0E-14
|
||||
EXTRAPOLATION USE_PREV_P
|
||||
&END QS
|
||||
&SCF
|
||||
EPS_SCF 1.0E-4
|
||||
SCF_GUESS ATOMIC
|
||||
MAX_SCF 20
|
||||
&MIXING
|
||||
METHOD BROYDEN_MIXING
|
||||
ALPHA 0.50
|
||||
&END
|
||||
CHOLESKY OFF
|
||||
EPS_EIGVAL 1.e-5
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PADE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&KPOINTS
|
||||
SCHEME MONKHORST-PACK 2 2 2
|
||||
SYMMETRY ON
|
||||
WAVEFUNCTIONS COMPLEX
|
||||
EPS_GEO 1.e-8
|
||||
FULL_GRID ON
|
||||
VERBOSE F
|
||||
PARALLEL_GROUP_SIZE 0
|
||||
&END KPOINTS
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 3.56683 3.56683 3.56683
|
||||
&END CELL
|
||||
&COORD
|
||||
SCALED
|
||||
C 0.100000 0.000000 0.000000
|
||||
C 0.500000 0.500000 0.000000
|
||||
C 0.500000 0.000000 0.500000
|
||||
C 0.000000 0.500000 0.500000
|
||||
C 0.250000 0.250000 0.250000
|
||||
C 0.250000 0.750000 0.750000
|
||||
C 0.750000 0.250000 0.750000
|
||||
C 0.750000 0.750000 0.250000
|
||||
&END COORD
|
||||
&KIND C
|
||||
BASIS_SET SZV-GTH
|
||||
POTENTIAL GTH-PADE-q4
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME GTH_BASIS_SETS
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
&MGRID
|
||||
CUTOFF 120
|
||||
REL_CUTOFF 30
|
||||
&END MGRID
|
||||
&QS
|
||||
METHOD GPW
|
||||
EPS_DEFAULT 1.0E-14
|
||||
EXTRAPOLATION USE_PREV_P
|
||||
&END QS
|
||||
&SCF
|
||||
CHOLESKY OFF
|
||||
EPS_EIGVAL 1.0E-5
|
||||
EPS_SCF 1.0E-4
|
||||
MAX_SCF 20
|
||||
SCF_GUESS ATOMIC
|
||||
&MIXING
|
||||
ALPHA 0.50
|
||||
METHOD BROYDEN_MIXING
|
||||
&END MIXING
|
||||
&PRINT
|
||||
&RESTART off
|
||||
&END RESTART
|
||||
&END PRINT
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PADE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&KPOINTS
|
||||
SCHEME MONKHORST-PACK 2 2 2
|
||||
SYMMETRY ON
|
||||
WAVEFUNCTIONS COMPLEX
|
||||
EPS_GEO 1.e-8
|
||||
FULL_GRID ON
|
||||
VERBOSE F
|
||||
PARALLEL_GROUP_SIZE 0
|
||||
&END KPOINTS
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 3.56683 3.56683 3.56683
|
||||
&END CELL
|
||||
&COORD
|
||||
SCALED
|
||||
C 0.100000 0.000000 0.000000
|
||||
C 0.500000 0.500000 0.000000
|
||||
C 0.500000 0.000000 0.500000
|
||||
C 0.000000 0.500000 0.500000
|
||||
C 0.250000 0.250000 0.250000
|
||||
C 0.250000 0.750000 0.750000
|
||||
C 0.750000 0.250000 0.750000
|
||||
C 0.750000 0.750000 0.250000
|
||||
&END COORD
|
||||
&KIND C
|
||||
BASIS_SET SZV-GTH
|
||||
POTENTIAL GTH-PADE-q4
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
&GLOBAL
|
||||
PROJECT C
|
||||
RUN_TYPE GEO_OPT
|
||||
PRINT_LEVEL LOW
|
||||
PROJECT C
|
||||
RUN_TYPE GEO_OPT
|
||||
PRINT_LEVEL LOW
|
||||
&END GLOBAL
|
||||
&MOTION
|
||||
&GEO_OPT
|
||||
OPTIMIZER LBFGS
|
||||
MAX_ITER 2
|
||||
&END
|
||||
&END
|
||||
|
||||
&GEO_OPT
|
||||
OPTIMIZER LBFGS
|
||||
MAX_ITER 2
|
||||
&END GEO_OPT
|
||||
&END MOTION
|
||||
|
|
|
|||
|
|
@ -1,71 +1,74 @@
|
|||
&FORCE_EVAL
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME GTH_BASIS_SETS
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
&MGRID
|
||||
CUTOFF 120
|
||||
REL_CUTOFF 30
|
||||
&END MGRID
|
||||
&QS
|
||||
METHOD GPW
|
||||
EPS_DEFAULT 1.0E-14
|
||||
EXTRAPOLATION USE_PREV_RHO_R
|
||||
&END QS
|
||||
&SCF
|
||||
EPS_SCF 1.0E-4
|
||||
SCF_GUESS ATOMIC
|
||||
MAX_SCF 20
|
||||
&MIXING
|
||||
METHOD BROYDEN_MIXING
|
||||
ALPHA 0.50
|
||||
&END
|
||||
CHOLESKY OFF
|
||||
EPS_EIGVAL 1.e-5
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PADE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&KPOINTS
|
||||
SCHEME MONKHORST-PACK 2 2 2
|
||||
SYMMETRY ON
|
||||
WAVEFUNCTIONS COMPLEX
|
||||
EPS_GEO 1.e-8
|
||||
FULL_GRID ON
|
||||
VERBOSE F
|
||||
PARALLEL_GROUP_SIZE 0
|
||||
&END KPOINTS
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 3.56683 3.56683 3.56683
|
||||
&END CELL
|
||||
&COORD
|
||||
SCALED
|
||||
C 0.100000 0.000000 0.000000
|
||||
C 0.500000 0.500000 0.000000
|
||||
C 0.500000 0.000000 0.500000
|
||||
C 0.000000 0.500000 0.500000
|
||||
C 0.250000 0.250000 0.250000
|
||||
C 0.250000 0.750000 0.750000
|
||||
C 0.750000 0.250000 0.750000
|
||||
C 0.750000 0.750000 0.250000
|
||||
&END COORD
|
||||
&KIND C
|
||||
BASIS_SET SZV-GTH
|
||||
POTENTIAL GTH-PADE-q4
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME GTH_BASIS_SETS
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
&MGRID
|
||||
CUTOFF 120
|
||||
REL_CUTOFF 30
|
||||
&END MGRID
|
||||
&QS
|
||||
METHOD GPW
|
||||
EPS_DEFAULT 1.0E-14
|
||||
EXTRAPOLATION USE_PREV_RHO_R
|
||||
&END QS
|
||||
&SCF
|
||||
CHOLESKY OFF
|
||||
EPS_EIGVAL 1.0E-5
|
||||
EPS_SCF 1.0E-4
|
||||
MAX_SCF 20
|
||||
SCF_GUESS ATOMIC
|
||||
&MIXING
|
||||
METHOD BROYDEN_MIXING
|
||||
ALPHA 0.50
|
||||
&END MIXING
|
||||
&PRINT
|
||||
&RESTART off
|
||||
&END RESTART
|
||||
&END PRINT
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PADE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&KPOINTS
|
||||
SCHEME MONKHORST-PACK 2 2 2
|
||||
SYMMETRY ON
|
||||
WAVEFUNCTIONS COMPLEX
|
||||
EPS_GEO 1.e-8
|
||||
FULL_GRID ON
|
||||
VERBOSE F
|
||||
PARALLEL_GROUP_SIZE 0
|
||||
&END KPOINTS
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 3.56683 3.56683 3.56683
|
||||
&END CELL
|
||||
&COORD
|
||||
SCALED
|
||||
C 0.100000 0.000000 0.000000
|
||||
C 0.500000 0.500000 0.000000
|
||||
C 0.500000 0.000000 0.500000
|
||||
C 0.000000 0.500000 0.500000
|
||||
C 0.250000 0.250000 0.250000
|
||||
C 0.250000 0.750000 0.750000
|
||||
C 0.750000 0.250000 0.750000
|
||||
C 0.750000 0.750000 0.250000
|
||||
&END COORD
|
||||
&KIND C
|
||||
BASIS_SET SZV-GTH
|
||||
POTENTIAL GTH-PADE-q4
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
&GLOBAL
|
||||
PROJECT C
|
||||
RUN_TYPE GEO_OPT
|
||||
PRINT_LEVEL LOW
|
||||
PROJECT C
|
||||
RUN_TYPE GEO_OPT
|
||||
PRINT_LEVEL LOW
|
||||
&END GLOBAL
|
||||
&MOTION
|
||||
&GEO_OPT
|
||||
OPTIMIZER LBFGS
|
||||
MAX_ITER 2
|
||||
&END
|
||||
&END
|
||||
|
||||
&GEO_OPT
|
||||
OPTIMIZER LBFGS
|
||||
MAX_ITER 2
|
||||
&END GEO_OPT
|
||||
&END MOTION
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue