Your first step here is usually to create a reprex, or reproducible example. The goal of a reprex is to package your code, and information about your problem so that others can run it and feel your pain. Then, hopefully, folks can more easily provide a solution. What's in a ...
“We found that under conditions similar to those estimated when the Earth formed, Zn has a tendency to be distributed between the core and mantle differently than we had thought, i.e. there will be a significant amount of it bound up in the Earth’s core. Based on previous models, if ...
To analyze LOCPOT on Linux: gfortran workfunction_v2.f -o wf.x And then 'path to wf.x'/wf.x in your LOCPOT dir. work function = E_vac - E_fermi(from OUTCAR) Solvation Calculations: LSOL = .TRUE. LAMBDA_D_K = 3.0, Debye screening length EB_K = 78.4, Relative permittivity...
Your first step here is usually to create a reprex, or reproducible example. The goal of a reprex is to package your code, and information about your problem so that others can run it and feel your pain. Then, hopefully, folks can more easily provide a solution. What's in a ...
And then 'path to wf.x'/wf.x in yourLOCPOTdir. work function = E_vac - E_fermi(fromOUTCAR) Solvation Calculations: LSOL = .TRUE. LAMBDA_D_K = 3.0, Debye screening length EB_K = 78.4, Relative permittivity of water TAU = 0, Effective cavity surface tension ...