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vasp001

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专业: 凝聚态物性 II ：电子结构

[求助] Dmol3 做分子动力学模拟报错已有1人参与

Dmol3 做分子动力学模拟报错，错误如下：

dq B       NaN       NaN       NaN    0.283886 8.780477 0.969955
dq N       NaN       NaN       NaN -5.353392 6.297291 0.977270
dq B       NaN       NaN       NaN    4.537650  -1.284872  -0.978048
dq N       NaN       NaN       NaN -0.979113 0.453686  -0.468735
dq B       NaN       NaN       NaN    0.778156  -0.938722  -0.368904
dq N       NaN       NaN       NaN 13.823708  -0.334532  -1.320626
dq B       NaN       NaN       NaN -16.458306 1.939333 1.868321
dq N       NaN       NaN       NaN -2.290754  -1.728536 0.630096
dq H       NaN       NaN       NaN    0.524552 0.302119 0.002114

   Step    System Energy       Pot. Energy Temperature
MD    1          NaN Ha -2580.2609145 Ha    NaN K

System Energy is a sum of:
   Potential  = -2580.2609145Ha
   Kinetic =          NaNHa
   Thermostat =          NaNHa

Integration points, checksum  0    32634 521540    0.000000
Warning: al_reduce array size =0: doing nothing
Warning: al_reduce array size =0: doing nothing
Warning: al_reduce array size =0: doing nothing
Warning: al_reduce array size =0: doing nothing
Message: DMol3 job failed
Error: DMol3 exiting
Error: Overlap matrix is not positive definite.
This most likely means the basis set contains linear dependencies.
Consider increasing the atomic cutoff parameter or changing the basis set.
Error: Overlap matrix is not positive definite.
This most likely means the basis set contains linear depende
Consider increasing the atomic cutoff parameter or changing
Error: buffer size 0, array size =          6432

input 文件如下：

# Task parameters
Calculate                   molecular_dynamics
Write_HIS_File       on
Write_ARC_File       on
MD_Velocity          random
MD_Time_Step       1.0000
MD_Simann_panel
10000    NVT_NH    300.0000 2.0000
#
Symmetry                   off
Max_memory                   2048

# Electronic parameters
Spin_polarization          unrestricted
Start_Spin_Populations  on
11 1.0000
12 1.0000

charge                      0
Basis                      dnp
Pseudopotential             none
Functional                   pbe
Aux_density                octupole
Integration_grid             fine
Occupation                   thermal 0.0006
Cutoff_Global                3.9000 angstrom
Scf_density_convergence    9.0000e-006
Scf_charge_mixing          0.2000
Scf_spin_mixing             0.5000
Scf_iterations             600
Scf_diis                   6 pulay

# Kpoint definition file (intervals/offset):
Kpoints                      file    1 3 1 0.0000 0.0000 0.0000
6-B3N1-6.kpoints

# Calculated properties
Mulliken_analysis          charge

请问大家有没有什么好的解决方案啊？

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