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meijuancao

铁虫 (初入文坛)

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虫号: 103359
注册: 2005-11-14
性别: MM
专业: 金属有机化学

[交流] 【求助】Dmol3问题

我算的231个原子的钯团簇，dmol3出现如下错误信息：
Problem with geometry-independent mesh, switching to adaptive mesh

Integration points and checksum: 1075509 4158.205293  302

Error: poor numerical integration accuracy, use finer integration
但我已经用了fine的integration grid了

请热心人指教。另外，dmol3能不能算这样大的过渡金属团簇。
input 参数如下：
INPUT_DMOL keywords (for archive):
______________________________________________________________________>8

                                                                              <--
# Task parameters                                                             <--
Calculate                   optimize                                        <--
Opt_energy_convergence       1.0000e-005                                     <--
Opt_gradient_convergence    2.0000e-003 A                                  <--
Opt_displacement_convergence  5.0000e-003 A                                  <--
Opt_iterations             50                                              <--
Opt_max_displacement       0.3000 A                                        <--
Symmetry                   on                                              <--
                                                                              <--
# Electronic parameters                                                       <--
Spin_polarization          restricted                                     <--
Charge                      0                                              <--
Basis                      dnp                                              <--
Pseudopotential             ecp                                              <--
Functional                   vwn                                              <--
Harris                      on                                              <--
Aux_density                monopole                                        <--
Integration_grid             fine                                           <--
Occupation                   thermal 0.0050                                  <--
Cutoff_Global                4.5000 angstrom                                  <--
Scf_density_convergence    1.0000e-006                                     <--
Scf_charge_mixing          0.2000                                           <--
Scf_iterations             50                                              <--
Scf_diis                   6 pulay                                        <--
                                                                              <--
# Print options                                                                <--
Print                      eigval_last_it                                  <--
                                                                              <--
# Calculated properties                                                       <--
Plot                         homo                                           <--
Plot                         lumo                                           <--
Mulliken_analysis          charge                                           <--
Hirshfeld_analysis          charge                                           <--
Frequency_analysis          on                                              <--
Grid                         msbox  3 0.2500 0.2500 0.2500 3.0000             <--
______________________________________________________________________>8

Density functional:
Vosko Wilk Nusair local correlation

ECP takes precedence over using symmetrized basis

Calculation is Spin_restricted

Molecule has been put into center of mass coordinate system

Symmetry group of the molecule: oh

[ Last edited by freshgirl on 2009-6-25 at 19:14 ]

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