Please, any insight would be much appreciated. Thank you, Hank Seeley
On 2016/07/22 14:13, Henry J Seeley wrote: > Hello QuantumEspresso community, > > I finished performing some spin-orbit calculations on Lead Sulfide, > and I'm now attempting to separate out the electron bands with respect > to their spins (up/down). Using 'bands.x' with the 'spin_component' > option, I hoped to receive spin up or down eigenvalues. I'm having > some trouble however; when I try this option on 'spin_component=1', I > receive all my bands back (no spin separation), and when I use > 'spin_component=2' I get the following error: > > " > Error in routine punch_bands (1): > incorrect spin_component > " > > Perhaps this is related to my XC functional or pseudopotential? > Here are the relevant parts of my SCF input file: > > > " > &CONTROL > ... > wf_collect = .true. , > verbosity = 'high' , > / > > &SYSTEM > ... > noncolin = .true. , > lspinorb = .true. , > / > > ATOMIC_SPECIES > Pb 207.200000d0 Pb.rel-pbe-dn-kjpaw_psl.0.2.2.UPF > S 32.065000d0 S.rel-pbe-n-kjpaw_psl.0.1.UPF > " > > > Thank you very much for your time, > Hank Seeley > Chemistry Department, University of Oregon _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
