[Pw_forum] SIC-LDA and ZnO

[Malmberg, Christopher Eric]

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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