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Questions related from Poonam Sharma
I need to include the 4f state of La in the pseudopotential of VASP. Since it is an F block element, I checked the GGA and LDA pseudopotential of VASP, none of them including the 4f state. Is...
06 February 2022 8,978 2 View
I am not sure how much NBANDS should I consider while doing the optical calculation in VASP. Cam anyone please explain here how much one should consider. Thanks, Poonam S.
02 February 2022 661 2 View
I calculated the bandgap for one bulk system in the unit cell and the supercell of 2x2x1 and 3x1x1 and 2x2x2. Although 3x1x1 gives the same bandgap as I got from the unit cell (1.80 eV) but 2x2x1...
24 November 2021 989 4 View
Dear all, To get the magnetism in the nonmagnetic host material, I would like to know how much percentage doping we can do. Is there any minimum or maximum doping percentage defined or it is...
26 August 2021 9,576 3 View
I have one query about the magnetic moment obtained in the LaH3 system obtained after doping on the carbon atom in place of the H atom. The original system is nonmagnetic, after doping one C atom...
30 July 2021 767 3 View
I am trying to do SCF calculation for FeS, but I am not able to achieve convergence after 100 iterations and the same thing in relax calculation. I tried with different ecut, k_points,...
29 June 2020 3,045 4 View
In-band structure calculation with Dft +U approach i am facing one issue " The bands code with constrained magnetization has not been tested". This issue i am facing in post-processing and i am...
28 January 2020 6,513 5 View
