subject:"\[Wien\] GGA\+U\+SOC calculation"

Re: [Wien] GGA+U+SOC calculation

2016-01-28 Thread tran

runsp_lapw -orb -so If you omit -orb, then +U will not be applied. On Thu, 28 Jan 2016, Subhasis Samanta wrote: 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 mai

[Wien] GGA+U+SOC calculation

2016-01-28 Thread Subhasis Samanta

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 state