[Wien] Bader's aim

Dear users, I would like to know if case.inaim input for Bader's AIM program in WIEN2k can be run for several atoms at once. The input below as provided in the user manual is for one atom but I would like to apply it to several atoms in my structure. Secondly, how does one get

[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 and

[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] Magnetic moments

Dear users, I performed LDA+U bulk calculations for antiferromagnetic (AFM) and non-magnetic (NM) cells. As outlined in the user guide, the NM calculations were run as spin-polarized but the moments were constrained to zero using runsp_c_lapw. After optimization, the total magnetic moment (spin

[Wien] DOS for -eece or -orb

Dear Prof. Blaha, After running "runsp_lapw -i 100 -ec 0.0001 -eece -so -p", I tried to compute the DOS using "x lapw2 -c -up/dn -so -p -eece -qtl" but the case.qtlup/dn is empty. How do I go about it. Also for a "runsp_lapw -i 100 -ec 0.0001 -orb -so -p" what will be the command line to ob

[Wien] EECE 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] 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 -- n

[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,

[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 o