Re: [Wien] A tiny question about the direction of external magnetic field in case.inorb

2017-07-27 Thread delamora
The vectors are for the conventional cell not the primitive cell One example is FCC The lattice vectors for the conventional cell are 1,0,0 0,1,0 0,0,1 but for the primitive cell are 1,1,0 1,0,1 0,1,1 and the program takes the first set De: Wien

[Wien] A tiny question about the direction of external magnetic field in case.inorb

2017-07-27 Thread Peng Bingrui
Dear wien2k community I want to confirm the direction of external magnetic field in case.inorb. As the user_guide says, the direction is descripted by using three lattice vectors. My question is that, do the lattice vectors refer to the three lattice vectors in case.struct ? By the way, the

Re: [Wien] kgen -so and case.klist_band

2017-07-27 Thread fatima DFT
Dear Peter Sir and other users, I am waiting for a response for my query. Sincerely Fatima On Tue, Jul 25, 2017 at 2:42 PM, fatima DFT wrote: > Dear Wien2k Users, > I am doing -SO calculation to calculate the optical properties. > In UG unser point number 9.1 it is

Re: [Wien] Limit of RmtKmax

2017-07-27 Thread Peter Blaha
The value of the fermi energy is not a "proper" quantity in a calculation of an infinite solid. It depends on the zero of energy, and this is set to the mean interstitial potential. These changes are unusual, but a priory no reason to worry. You can see this shift of the energy-zero by

Re: [Wien] experimental vs relaxed parameters using wien2k

2017-07-27 Thread Fecher, Gerhard
Dear Tristan, don't you think that this is a rather strange advice, it might suggest that the optimized lattice parameters are bad, whereas any arbitrary choosen lattice parameters are good. I do not think it is a good idea to vary the lattice parameters until an arbitrarily choosen property

Re: [Wien] Questions about imposing external magnetic field on no-magnetic system

2017-07-27 Thread Fecher, Gerhard
do you search for something like SKEAF by P.M.C. Rourke found in the software goodies ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is."

Re: [Wien] XPS core binding energy

2017-07-27 Thread Peter Blaha
I don't know what you are doing wrongly. I just did a "lousy" calc. using a 3x3x1 cell with Slaters transition state and got -290.2 eV. This is not great, but probably still reasonable. Note: this value is without convergence checks of cell-size, k-mesh,... and might not be accurate. Did