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shankar1729 / jdftx

JDFTx: software for joint density functional theory
http://jdftx.org
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Unable to use EC with softsphere model #327

Closed BCAyers2000 closed 4 months ago

BCAyers2000 commented 4 months ago

Hi,

my input file is as follows:

`electronic-SCF elec-n-bands 66 elec-cutoff 40 240 elec-ex-corr gga-PBEsol elec-smearing cold 0.01

elec-eigen-algo Davidson davidson-band-ratio 1.3 electronic-minimize \ nIterations 120 \ nEnergyDiff 2 \ energyDiffThreshold 1.0e-10

ionic-minimize \ nIterations 100 \ knormThreshold 1e-4\ dirUpdateScheme L-BFGS \ energyDiffThreshold 1.0e-7

van-der-waals D3 kpoint-folding 2 2 1 coulomb-interaction Slab 001 coulomb-truncation-embed 0 0 0

fluid LinearPCM pcm-variant SoftSphere fluid-solvent EC fluid-cation Na+ 1. fluid-anion F- 1.

ion-species Li.upf dump Ionic State IonicPositions ElecDensity Dtot BoundCharge Dvac Dfluid EigStats FluidDensity

lattice \ 13.00131575 0.00000000 0.00000000 \ 0.00000000 13.00131575 0.00000000 \ 0.00000000 0.00000000 58.35474277 \

coords-type cartesian

ion Li -4.87549340 -4.87549340 -6.50065787 1 ion Li 1.62516447 -4.87549340 -6.50065787 1 ion Li -4.87549340 1.62516447 -6.50065787 1 ion Li 1.62516447 1.62516447 -6.50065787 1 ion Li -1.62516447 -1.62516447 -3.25032894 1 ion Li 4.87549340 -1.62516447 -3.25032894 1 ion Li -1.62516447 4.87549340 -3.25032894 1 ion Li 4.87549340 4.87549340 -3.25032894 1 ion Li -4.87549340 -4.87549340 0.00000000 1 ion Li 1.62516447 -4.87549340 0.00000000 1 ion Li -4.87549340 1.62516447 0.00000000 1 ion Li 1.62516447 1.62516447 0.00000000 1 ion Li -1.62516447 -1.62516447 3.25032894 1 ion Li 4.87549340 -1.62516447 3.25032894 1 ion Li -1.62516447 4.87549340 3.25032894 1 ion Li 4.87549340 4.87549340 3.25032894 1 ion Li -4.87549340 -4.87549340 6.50065787 1 ion Li 1.62516447 -4.87549340 6.50065787 1 ion Li -4.87549340 1.62516447 6.50065787 1 ion Li 1.62516447 1.62516447 6.50065787 1 ` However when i run said system I get :

WARNING: PCM variant SoftSphere has not been parametrized for this solvent; using bulk surface tension as effective cavity tension and water parameters for everything else. WARNING: SCCS variants have not been parametrized for this solvent; using water parameters Initializing fluid molecule 'EC' Net charge: 0 dipole magnitude: 0 Initializing spherical shell mfKernel with radius 0 Bohr

Looking at the documentation I cant determine which solvents can be used with softsphere.

kind regards, Brad

shankar1729 commented 4 months ago

Good point, that would be useful to expose in the docs in the future. For now, you can see this in fluid/FluidSolverParams.cpp within the code, which should be fairly straightforward to follow.

At the moment, SoftSphere is only parameterized for water, as reported in the corresponding paper. If you have solvation energy data for EC, it should be fairly easy to adjust the required radius parameters and set it within the code.