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yxchen22

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虫号: 31147226
注册: 2022-10-13
专业: 无机材料化学

[求助] raspa output Qst出现nan

我用raspa测试手册案例：LTA4A+96Na+CO2进行MC模拟
input文件如下：
SimulationType             MonteCarlo
NumberOfCycles             25000
NumberOfInitializationCycles  10000
PrintEvery                   1000
RestartFile                no

Forcefield                   GarciaPerez2006
RemoveAtomNumberCodeFromLabel yes
ModifyOxgensConnectedToAluminium yes

Framework 0
FrameworkName LTA4A
UnitCells 1 1 1
ExternalTemperature 300.0
ExternalPressure 100000.0

component 0 MoleculeName          sodium
         MoleculeDefinition    TraPPE
         TranslationProbability 1.0
         RandomTranslationProbability 1.0
         ExtraFrameworkMolecule yes
         CreateNumberOfMolecules  96

Component 1 MoleculeName          CO2
         MoleculeDefinition    TraPPE
         BlockPockets          yes
         BlockPocketsFilename    LTA_SI
         TranslationProbability 1.0
         ReinsertionProbability 1.0
         SwapProbability       1.0
         ExtraFrameworkMolecule no
         CreateNumberOfMolecules  0

然后算出来的Qst是nan，力场，小分子，和骨架结构都是用的raspa自带的。并且LTA_SI用这个力场吸附CO2可以算出Qst；

Enthalpy of adsorption:
=======================

Enthalpy of adsorption component 0 [sodium]
-------------------------------------------------------------
Block[ 0] 5163279119389143040.00000 [-]
Block[ 1] -nan             [-]
Block[ 2] -3631306914516404736.00000 [-]
Block[ 3] -nan             [-]
Block[ 4] -812704293754330112.00000 [-]
------------------------------------------------------------------------------
Average                -nan +/-             nan [K]
                        -nan +/-             nan [KJ/MOL]
Note: Ug should be subtracted to this value
Note: The heat of adsorption Q=-H

Enthalpy of adsorption component 1 [CO2]
-------------------------------------------------------------
Block[ 0] 2206708.68421    [-]
Block[ 1] -nan             [-]
Block[ 2] -1261447.81955    [-]
Block[ 3] -nan             [-]
Block[ 4] -315586.95489    [-]
------------------------------------------------------------------------------
Average                -nan +/-             nan [K]
                        -nan +/-             nan [KJ/MOL]
Note: Ug should be subtracted to this value
Note: The heat of adsorption Q=-H

Total enthalpy of adsorption from components and measured mol-fraction
----------------------------------------------------------------------
Block[ 0] 3542102898865602048.00000 [-]
Block[ 1] -nan             [-]
Block[ 2] -2485242509054886400.00000 [-]
Block[ 3] -nan             [-]
Block[ 4] -554462315282042368.00000 [-]
------------------------------------------------------------------------------
Average                -nan +/-             nan [K]
                        -nan +/-             nan [KJ/MOL]
Note: Ug should be subtracted to this value
Note: The heat of adsorption Q=-H

不知道这是为什么，做了很多测试和检查，一直都算不出来数据。换成乙烯小分子的时候，算出来所有的block都是nan

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