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VASPKIT-502 用官方example计算TS结果发散-Infinity

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发表于 昨天 18:25 | 显示全部楼层 |阅读模式
vaspkit-502计算自己的结果总是结果发散-Infinity,得不到-TS项结果

随后我在官方examples里面使用502同样得到-Infinity

502在examples/thermo_correction/H2/After_Correction 和 examples/thermo_correction/ethanol均报-Infinity

下面贴出examples/thermo_correction/H2/After_Correction信息


请问可能是什么原因呢?

502
+-------------------------- Warm Tips --------------------------+
   See An Example in vaspkit/examples/thermo_correction/ethanol.        
  This Feature Was Contributed by Nan XU, Jincheng Liu and Sobereva.
Included Vibrations, Translation, Rotation & Electron contributions.      
GAS molecules should not be with any fix.      
  -->> (01) Reading Structural Parameters from CONTCAR File...
  -->> (02) Analyzing Molecular Symmetry Information...
Molecular Symmetry is: D(inf)h
Linear molecule found!
+---------------------------------------------------------------+
Please input Temperature (K)!
298
Please input Pressure (Atm)!
1
Please input Spin multiplicity!--(Number of Unpaired electron + 1)
0
------------>>
  -->> (03) Extracting frequencies from OUTCAR...
  -->> (04) Reading OUTCAR File...
  -->> (05) Calculating Thermal Corrections...
U(T) = ZPE + Delta_U(0->T)
H(T) = U(T) + PV = ZPE + Delta_U(0->T) + PV
G(T) = H(T) - TS = ZPE + Delta_U(0->T) + PV - TS

Temperature (T)           :       298.0 K
Pressure (P)              :  101325.000 Pa
Spin-Multiplicity (S)     :       0
Zero-point energy E_ZPE   :       5.877 kcal/mol    0.254862 eV
Thermal correction to U(T):       7.358 kcal/mol    0.319060 eV
Thermal correction to H(T):       7.950 kcal/mol    0.344739 eV
Thermal correction to G(T):    Infinity kcal/mol    Infinity eV
Entropy S                 :   -Infinity J/(mol*K)  -Infinity eV/K
Entropy contribution T*S  :   -Infinity J/(mol)    -Infinity eV




   1 f  =  123.253937 THz   774.427325 2PiTHz 4111.308668 cm-1   509.737492 meV
   2 f  =   17.276573 THz   108.551911 2PiTHz  576.284432 cm-1    71.450189 meV
   3 f  =   17.198839 THz   108.063495 2PiTHz  573.691510 cm-1    71.128708 meV
   4 f/i=    0.016367 THz     0.102837 2PiTHz    0.545943 cm-1     0.067688 meV
   5 f/i=    0.027642 THz     0.173680 2PiTHz    0.922038 cm-1     0.114318 meV
   6 f/i=    0.089509 THz     0.562401 2PiTHz    2.985697 cm-1     0.370179 meV




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