[Wien] How to generate P-V EOS curve

Dear WIEN users, ? I know that the E-V curve can be computed with WIEN2k to obtain the equlibrium volume V0 and ground state total energy. When V0 is achieved, the pressure P = 0. I would like to know how to use WIEN2k to generate Pressure-volume (P-V) curves for different crystalline phases

[Wien] EECE/HYBR question

Dear users, Can anyone refer me to a paper that discusses or give me simple physical arguments on why EECE/HYBR increase the total energies compared to pure DFT and also why increasing the amount of HF exchange tend to increase the localization of d/f states. Thanks --

[Wien] TPSS-H-Fock-alpha

Dear Prof. Blaha, I would like to know if TPSS-H-Fock-alpha and other hybrid functional calculations automatically switches on -orb. This is because I see that a case.inorb(c) is created when running runsp_lapw -eece (-so). but the fourth and fifth lines do not conform to any of the ORB

[Wien] DOS with spin-orbit

Dear users, I wish to ask a question concerning the density of states when SO is present. As is known, SO no longer makes spin a good quantum number yet WIEN2k allows the spin-up and spin-dn DOS to be computed when SO is present. In such a case how does one interpret spin-up

[Wien] WIEN2k 08 lapw2 error

Dear Users, I'm having a hard time figuring out why WIEN2k 08 runs fine in parallel a shared architecture but lapw2 fails for parallel claculations on a cluster. I get the following error for lapw2 per k-point forrtl: Is a directory forrtl: severe (30): open failure, unit 31,