Re: [Wien] A basic question on QTL-B

Hi, Peter: Thank you for your answer. This is very clear. Best, Wenhao QTL stands for charge (Q) of each atom (t) and decomposed according to angular momentum (l). This is done for each eigenvalue. In LAPW the wavefunction inside spheres is written as: sum(lm) ( A_lm u_l + B_lm u-dot_l )

[Wien] Formula full-potential

Dear Pro. F. Tran Reason do i need details of the potential: Time is coming for me to protect my PhD dissertation as part of the University-supported project. One of the key question that I will answer before the dissertation council is that how formula 2.10 in the userguide's.pdf is formed. The

Re: [Wien] Formula full-potential

Careful, what you said is not completely right, there is a basis although it is more complete than a limited set of Gaussian functions. The angular part (potential, wave function etc) is a truncated spherical harmonic expansion. The radial part of the wavefunction in the spheres is a rather

Re: [Wien] gap problem in GGA+ U calculation of AFM NiO

thanks, it worked. *Soumen Kumar Bag* *Physical Science Dept.* *IISC* On Tue, Dec 29, 2015 at 3:09 PM, Peter Blaha wrote: > Yes, you miss the -orb option in the lapw1 lines. > > checkoutthe file :log to see how the scf calculations is done in the >

Re: [Wien] Formula full-potential

The point about the full potential is that the radial part inside the sphere is numerical, you have a net of points going from r=0 to Rmt, so no basis is needed as in the Gaussian program where the radial part is formed by gaussian functions. Tuan,

Re: [Wien] Formula full-potential

Tuan, What that equation means is that you have a full basis for your potentials, functions, etc. The plane waves outside muffin tin sphere is ok in a region where the potential does not vary too much, but it is hopeless near the atomic nuclei where the potential varies as

Re: [Wien] gap problem in GGA+ U calculation of AFM NiO

Yes, you miss the -orb option in the lapw1 lines. checkoutthe file :log to see how the scf calculations is done in the individual steps. Am 29.12.2015 um 08:26 schrieb Soumen Bag: Dear User and expert, I am doing GGA+U calculation of AFM NiO. I am using the structure file given