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
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