Dear all,
I am trying to calculate surface area of MgMOF-74 following the tutorial.
Cif file of MgMOF-74 is in RASPA2-master>structures>mofs>cif.
However, the calculation result is 0.
How can I solve this problem?
The input file is:
SimulationType MonteCarlo
NumberOfCycles 2000
PrintEvery 100
PrintPropertiesEvery 100
Forcefield local
Framework 0
FrameworkName MgMOF-74
UnitCells 2 2 5
ExternalTemperature 298.0
HeliumVoidFraction 0.908459
SurfaceAreaProbeDistance Sigma
Component 0 MoleculeName N2
MoleculeDefinition TraPPE
SurfaceAreaProbability 1.0
CreateNumberOfMolecules 0
There is a example in: examples/Tutorial/AdsorptionN2InMIL-47/3-Surface-area
Output:
Average Surface Area:
=====================
Block[ 0] 252.784946 [-]
Block[ 1] 253.629130 [-]
Block[ 2] 253.098236 [-]
Block[ 3] 254.806589 [-]
Block[ 4] 253.473192 [-]
------------------------------------------------------------------------------
Average surface area: 253.558418 +/- 1.379919 [A^2]
1652.157533 +/- 8.991397 [m^2/g]
1652.766655 +/- 8.99471 [m^2/cm^3]