Self-interaction correction is implemented, for the case of a single unpaired electron, only in the CP code
Paolo On Thu, Feb 2, 2017 at 8:00 PM, Malmberg, Christopher Eric <[email protected]> wrote: > Dear forum users, > > I'm fairly new to quantum espresso, but I swear I have looked everywhere for > an answer to my problem. I'm trying to do a band structure calculation of > ZnO and use SIC-LDA that way it corrects the orbital energies of Zn and O to > give a realistic bandgap. Unfortunately every time I run a job it gives me > the error invalid sic_rloc with sic activated. I have tried a couple > different values but It has not changed anything. If you see anything else > wrong with my input file please let me know > > > &CONTROL > calculation = 'bands' , > restart_mode = 'from_scratch' , > outdir = '.' , > wfcdir = '.' , > pseudo_dir = '.' , > prefix = 'ZnO' , > disk_io = 'high' , > verbosity = 'high' , > / > > &SYSTEM > ibrav = 4, > celldm(1) = 6.139719, > celldm(3) = 1.60265, > nat = 4, > ntyp = 2, > nspin = 2, > ecutwfc = 60 , > ecutrho = 600 , > nbnd = 26, > occupations = 'smearing' , > degauss = 0.001 , > smearing = 'marzari-vanderbilt' , > tot_magnetization=1, > sic_alpha = 1.0, > sic_epsilon = 1.0, > sic = 'sic_mac', > force_pairing = .true., > / > > &ELECTRONS > conv_thr = 1.D-10 , > startingpot = 'atomic' , > mixing_mode = 'plain' , > mixing_beta = 0.01 , > diagonalization = 'david' , > / > > &IONS > ion_dynamics = 'none', > ion_radius(1) = 0.88 > ion_radius(2) = 1.26 > sic_rloc = 1.00, > / > > ATOMIC_SPECIES > Zn 65.38000 ZnO.pz-van_ak.UPF > O 15.99990 O.pz-van_ak.UPF > > ATOMIC_POSITIONS crystal > Zn 0.000000000 0.000000000 0.000000000 > Zn 0.333340000 0.666670000 0.500000000 > O 0.000000000 0.000000000 0.345000000 > O 0.666670000 0.333340000 0.845000000 > > K_POINTS (automatic) > 18 > 0.00 0.00 0.00 !G > -0.50 0.50 0.00 !M > > -0.50 0.50 0.00 !M > -0.33 0.667 0.00 !K > > -0.33 0.667 0.00 !K > 0.00 0.00 0.00 !G > > 0.00 0.00 0.00 !G > 0.00 0.00 -0.50 !A > > 0.00 0.00 -0.50 !A > -0.50 0.50 -0.50 !L > > -0.50 0.50 -0.50 !L > -0.33 0.667 -0.50 !H > > -0.33 0.667 -0.50 !H > 0.00 0.00 -0.50 !A > > -0.50 0.50 0.00 !L > -0.50 0.50 -0.50 !M > > -0.33 0.667 0.00 !K > -0.33 0.667 -0.500 !H > > > Sincerely, > Chris > Oregon State > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
