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Ab initio Calculations Using Wien2k Code

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Showing posts from October, 2019Show All
[Wien] Spin-polarization VS no spin-polarization in GaN
[Wien] Spin polarization calculation of Pauli Paramagnet
[Wien] Bridging from Physics to Chemistry
[Wien] optimization procedure - questions
[Wien] Different convergences in Non-SP and SP methods
[Wien] How to simulate the spin reorientation in the magnetic study
[Wien] Minimization before Volume Optimization ?
[Wien] spin configuration for charge state
[Wien] The method of Madsen and Novak for calculating the U parameter is accurate for  5d metals ?
[Wien] Low Spin - High Spin
[Wien] Help me to solve #194 SG perovskites structure in AFM phase calculation problem
  [Wien] How to include the localized d orbitals in the atomic spheres?
[Wien] How to know if the M+2 has a high spin from calculation?
[Wien] Paramagnetic Calculation !
Is it possible to simulate a paramagnetic state ?
[Wien] paramagnetic or diamagnetic
[Wien] Non-magnetic calculations
[Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases
[Wien] Discrepancy in the simulation of the paramagnetic state
[Wien] Why the antiferromagnetic structure of Cr is still cubic