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RASPA => Input files and parameters => Topic started by: anne on December 19, 2018, 11:31:59 PM

Title: ChargeFromChargeEquilibration
Post by: anne on December 19, 2018, 11:31:59 PM
I have a problem with the ChargeFromChareEquilibration. This has been solved by referring to the example in the tutorial. Thank all!

Title: Re: ChargeFromChargeEquilibration
Post by: David Dubbeldam on December 20, 2018, 09:11:37 AM
See the example in: RASPA-2.0/examples/Auxiliary/ChargeEquilibration/IRMOF-1
You do not need any cycles, it is run only once to compute the charges of the framework using charge-equilibration.
1 x 1 x 1 unit cells is sufficient.

The charges are then written as output in the file: Movies/System_0/Framework_0_final_1_1_1_P1.cif
This cif-file you can use as the new framework (copy it to your working directory) and then use:
UseChargesFromCIFFile yes
Title: Re: (resolved)ChargeFromChargeEquilibration
Post by: anne on December 21, 2018, 04:02:10 PM
Thanks, David. That's exactly what I need. It works.
Title: Re: (resolved)ChargeFromChargeEquilibration
Post by: anne on January 21, 2019, 04:23:38 AM
Hi David;

I have a followed-up question of this ChargeFromChargeEquilibriateion. It worked when I tried on MIL-53, MIL-100-primitive files which were in the share/raspa/structure/cif folder. However, it didn't work on the MIL-100-Fe.cif file I downloaded from CCDC (Link  https://www.ccdc.cam.ac.uk/structures/Search?Compound=MIL-100&DatabaseToSearch=Published). There is no output files/folders like Output, Movie, etc. after reading the cif file and force-field files. Here is the simulation.input file. I also attached the MIL-100-Fe.cif file.

SimulationType                   MC
NumberOfCycles                   0
NumberOfInitializationCycles     0
PrintEvery                       100
RestartFile                      no

Forcefield                       local
ChargeMethod                     Coulomb
CutOff                           12.0

ChargeFromChargeEquilibration    yes
ChargeEquilibrationPeriodic      yes
ChargeEquilibrationEwald         yes
SymmetrizeFrameworkCharges       no

Framework           0
FrameworkName       MIL-100-Fe
UnitCells           1 1 1
ExternalTemperature 298.0
ExternalPressure    0.0
InputFileType       cif

I am sure that the simulation.input file should be good and wondering if this is because there are no hydrogen atoms in the downloaded MIL-100-Fe.cif files (please see the attachment).

I appreciate it in advance.

Anne