求助:利用ORCA进行AIMD出现了温度方面的warning

Akaiconan

各位好：
      本人针对50个原子的孤立体系在ORCA中进行AIMD。输入文件由Multiwfn生成。由于直接算scf很难收敛，所以按照社长的教程（http://sobereva.com/517）得到了gbw格式波函数的信息。而后基于波函数信息跑AIMD。在.md.log输出文件中，出现了“Warning: Region temperature is close to zero (0.0004 K), CSVR thermostat cannot work properly.”的警告语句，不知是否需要着重解决，如需解决，在哪方面进行修改。

下方为输入文件信息（为了不冗长省略坐标）：
! B3LYP/G def2-TZVP def2/J D3
! RIJCOSX miniprint nopop
! moread
%maxcore  5000
%pal nprocs 25
  end
%moinp "a7-50-sp.gbw"
%md
restart ifexists  # Continue MD by reading [basename].mdrestart if it exists. In this case "initvel" should be commented
#minimize  # Do minimization prior to MD simulation
timestep 0.5_fs  # This stepsize is safe at several hundreds of Kelvin
initvel 1300_K no_overwrite # Assign velocity according to temperature for atoms whose velocities are not available
thermostat CSVR 1300.15_K timecon 30.0_fs  # Target temperature and coupling time constant
dump position stride 1 format xyz filename "pos.xyz"  # Dump position every "stride" steps
dump force stride 1 format xyz filename "force.xyz"  # Dump force every "stride" steps
dump velocity stride 1 format xyz filename "vel.xyz"  # Dump velocity every "stride" steps
dump gbw stride 10 filename "wfn"  # Dump wavefunction to "wfn[step].gbw" files every "stride" steps
run 1000 CenterCOM # Number of MD steps. Remove motion of center of mass
end
* xyz   0   1

[坐标]

下方为xxx.md.log文件中展示的输出信息（仅截取出问题的地方）
.....
Will write restart file to "a7-50.mdrestart" after each step.
Will write energy statistics to "a7-50-md-ener.csv" after each step.

The system contains 150 active degrees of freedom (50 active atoms * 3).


            |  Sim. Time |  t_SCF | t_Grad |     Temp |     E_Kin |         E_Pot |         E_Tot |      Cons.Qty |   Drift
       Step |       [fs] |    |    |      [K] | [Hartree] |     [Hartree] |     [Hartree] |     [Hartree] |     [K]
------------|------------|--------|--------|----------|-----------|---------------|---------------|---------------|-----------
          0          0.0    260.0                        0.000000    -6647.286572    -6647.286572                          

Warning: Region temperature is close to zero (0.0004 K), CSVR thermostat cannot work properly.
          1          0.5    216.4    138.8       0.00    0.000000    -6647.286571    -6647.286571    -6647.286571      0.00

Warning: Region temperature is close to zero (0.0033 K), CSVR thermostat cannot work properly.
          2          1.0    202.5    140.2       0.00    0.000001    -6647.286572    -6647.286571    -6647.286571     -0.00

Warning: Region temperature is close to zero (0.0090 K), CSVR thermostat cannot work properly.
          3          1.5    203.4    141.2       0.01    0.000002    -6647.286573    -6647.286571    -6647.286571

......

exity

no_overwrite 删除再试

Akaiconan

exity 发表于 2022-7-21 13:00
no_overwrite 删除再试

非常感谢