Brandon Bocklund's user avatar
Brandon Bocklund's user avatar
Brandon Bocklund's user avatar
Brandon Bocklund
  • Member for 2 years, 1 month
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12 votes

How can we calculate the Gibbs free energy from first principles?

9 votes
Accepted

How would you report the lattice parameters of an alloy, modelled using a supercell

9 votes

Non-Convergence of the XC functional in the sense of a Taylor series

8 votes
Accepted

Pycalphad "Failed while parsing" Yttrium from light alloys database

8 votes

Functional derivative of energy with respect to density

8 votes
Accepted

Pycalphad most efficient way to gather equilibirum phase data for set of alloy compositions?

7 votes
Accepted

FireWorks for Workflow management or TensorFlow

6 votes
Accepted

Is it possible to analytically solve for a particular phase region of a CALPHAD database? (instead of guessing and checking)

6 votes
Accepted

Thermo-Calc: how to suspend specific composition sets?

6 votes

How can we make a mechanically unstable cubic system, stable

5 votes

Thermo-calc: Calculate precipitation driving force by parallel tangent construction

5 votes
Accepted

How to get order constitution data for single equilibrium calculation in Thermo-Calc's TC Python module?

5 votes

Special quasirandom structures vs virtual crystal approach

5 votes
Accepted

SCF Calculation not converging after two decimal places in Quantum ESPRESSO

5 votes

Cu FCC vc-relax method error

4 votes

How to do a proper relaxation of the multicomponent structure?

4 votes

Input constraints while comparing different DFT calculated properties for the same material but different atomic arrangement

4 votes
Accepted

DOSCAR file during structure relaxation is useless?

3 votes
Accepted

k-points convergence for spin polarised vs non-polarised DFT calculations

2 votes

Temperature effect on elastic constant using VASP