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sqheyu木虫 (著名写手)
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【求助】dmol3中max.displacement不收敛已有1人参与
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我用α氧化铝2*2超胞，001表面，六原子层，下三层固定，上面三层驰豫，同样的方法，第一层与第二层s12与文献值，很接近，s23差别较大，优化后与Ni团簇一起作用，结构优化，怎么都不收敛，即使用coarse，smearing 0.1，仍然不收敛，这是input和outmol结果。可能是构型不合理，我就又从头做了一遍，仍然这样。 # Task parameters Calculate optimize Opt_energy_convergence 1.0000e-004 Opt_gradient_convergence 2.0000e-002 A Opt_displacement_convergence 5.0000e-002 A Opt_iterations 1000 Opt_max_displacement 0.3000 A # Cartesian constraints Opt_fixed 4 XYZ 5 XYZ 6 XYZ 7 XYZ 8 XYZ 14 XYZ 15 XYZ 16 XYZ 17 XYZ 18 XYZ 24 XYZ 25 XYZ 26 XYZ 27 XYZ 28 XYZ 34 XYZ 35 XYZ 36 XYZ 37 XYZ 38 XYZ Symmetry off Max_memory 6044 # Electronic parameters Spin_polarization unrestricted Charge 0 Basis dn basis_version basfile_v4.4 Pseudopotential dspp Functional rpbe Aux_density octupole Integration_grid coarse Occupation thermal 0.1000 Cutoff_Global 3.5000 angstrom Scf_density_convergence 1.0000e-004 Scf_charge_mixing 0.2000 Scf_spin_mixing 0.5000 Scf_iterations 1000 Scf_diis 6 pulay # Kpoint definition file (intervals/offset): Kpoints file 2 2 1 0.0000 0.0000 0.0000 1bond.kpoints # Calculated properties |
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sqheyu
木虫 (著名写手)
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- 注册: 2008-04-14
- 性别: MM
- 专业: 环境化工
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outmol 部分 Total Energy Binding E Time Iter Ef -6445.778228Ha 7.0800048Ha 192.6m 162 Df binding energy extrapolated to T=0K 13.0426741 Ha 354.90937 eV ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with FIXED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 O 3.051272 0.047078 3.488087 2 O 2.530147 2.544085 4.083592 3 O 0.614122 1.540297 3.250405 4 O 4.030873 1.261153 0.840085 5 O 1.651373 2.860262 0.840085 6 O 1.456254 0.000000 0.840085 7 Al 4.759000 2.747610 0.000000 8 Al 2.379500 1.373805 1.680169 9 Al 4.526093 2.669896 4.246883 10 Al 9.506145 -0.030722 2.326835 11 O 7.847380 -0.140881 3.399443 12 O 7.989969 2.619719 3.858643 13 O 5.877783 1.223884 3.748819 14 O 8.789873 1.261153 0.840085 15 O 6.410373 2.860262 0.840085 16 O 6.215254 0.000000 0.840085 17 Al 9.518000 2.747610 0.000000 18 Al 7.138500 1.373805 1.680169 19 Al 9.857761 2.595487 5.302410 20 Al 4.788183 -0.015218 2.408461 21 O 5.650391 4.349302 3.767511 22 O 5.716880 6.849143 3.377409 23 O 3.326554 5.596567 3.904848 24 O 6.410373 5.382568 0.840085 25 O 4.030873 6.981677 0.840085 26 O 3.835754 4.121415 0.840085 27 Al 7.138500 6.869025 0.000000 28 Al 4.759000 5.495220 1.680169 29 Al 7.074183 6.965727 5.211055 30 Al 11.920375 4.124500 2.496461 31 O 10.074307 4.103721 3.479596 32 O 10.495633 6.702536 3.416468 33 O 8.024832 5.699029 3.478239 34 O 11.169373 5.382568 0.840085 35 O 8.789873 6.981677 0.840085 36 O 8.594754 4.121415 0.840085 37 Al 11.897500 6.869025 0.000000 38 Al 9.518000 5.495220 1.680169 39 Al 11.729264 7.120089 5.352368 40 Al 7.198127 4.098192 2.447816 41 Ni 4.680575 4.926188 5.981635 42 Ni 3.655233 2.388646 6.843840 43 Ni 5.580711 3.837146 8.468939 44 Ni 6.566117 2.677226 5.998517 ---------------------------------------------------------------------- Hessian Updated using BFGS Update 72 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000966 0.200017 0.200131 0.200274 0.200411 0.200784 0.202192 0.206574 0.214071 0.226920 0.234616 0.263127 0.271809 0.276301 0.277452 0.282557 0.284166 0.286503 0.295144 0.299581 0.303584 0.312804 0.317075 0.320833 0.326493 0.338940 0.343180 0.350001 0.352892 0.360285 0.372030 0.378298 0.379772 0.386090 0.391106 0.398624 0.400287 0.401461 0.403225 0.409149 0.411411 0.420482 0.428983 0.430779 0.432206 0.440044 0.445209 0.445558 0.446807 0.451113 0.453208 0.456622 0.458123 0.462315 0.465312 0.466358 0.467972 0.469280 0.471937 0.476619 0.481445 0.484133 0.484873 0.485435 0.486983 0.487573 0.488016 0.488535 0.490227 0.493728 0.540122 2919.617471 Warning: Magnitude of eigenvalue 72 too large. Replaced by 25.000000 |
2楼2010-05-18 16:04:43