标题: 求助:利用ORCA进行AIMD出现了温度方面的warning [打印本页] 作者Author: Akaiconan 时间: 2022-7-21 11:15 标题: 求助:利用ORCA进行AIMD出现了温度方面的warning 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).
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
