[Wien] Structural relaxation

Dear friends, I am a new wien2k user. I did structural relaxation (atomic position) calculation using the command as min -j 'runsp_lapw -I -fc 1.0 -i 100' There was no error in my calculation. But it does not save the new case.struct files under case_1/2/3/ ..Could you tell how to save all the

[Wien] Serial installation of WIENncm

Dear Fecher, I have successfully compiled the WIENncm by removing module.o from OBJS1 = .. . But when I ran the example of uo2, it shows the following error message. lapw1c': malloc(): memory corruption: 0x020441b0 *** -- best wishes Subhasis

[Wien] wien2wannier

Dear Elias, I want to plot the wannier f orbitals for Yb doped inverse spinel ferrite. I have performed the spin polarized calculation. Can you please give some suggestions how to choose the origin of in this system? The case.woutup file is written below. Final State WF centre and

[Wien] 3D band dispersion

Dear Peter Blaha, I want to plot the three dimensional band dispersion (kx, Ky, and E). For this I need to know the energy eigen values of all the k-points (Not only the irreducible, but all) in the entire brillouin zone. How to directly extract the kx, ky, kz and corresponding E

[Wien] GGA+U+SOC calculation

Dear all, I am using WIEN2k_14.1 version. I have *GGA+U* spin-polarized calculation. For performing the spin-orbit calculation can I use *runsp_lapw -orb -so* command ?. The main doubt is whether *-orb* switch is again needed to be added or not when I have already the *GGA+U* ground

[Wien] Calculation of Electron Affinity and Work Function

Dear all, I want to calculate the Electron Affinity and the Work Function of compounds. How can one compute these two quantities using WIEN2k. -- best wishes Subhasis ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] BoltzTraP

Dear Georg Madsen, I am using WIEN2k and BoltzTraP code to calculate the transport properties of the oxide compound. Is there any option to apply magnetic field in the BoltzTraP calculation. I want to study the effect of magnetic field on conductivity and resistivity. --

[Wien] Electrostatic potential in the superlattices

Dear Laskowski, I want to plot electrostatic potential of the superlattices along z-axis. So I followed few steps as you mentioned in one of the wien2k thread. x lapw0 x lapw5 -d lapw5 lapw5.def I have successfully executed all these commands. From which file can I get