# Katherine Jia 8-1-19
# Co2 on top of Si

chkprim 0
strprecon 0.1

acell  #14.57  14.57  30
1.45220239521757E+01  1.45220239521757E+01  2.99018739477922E+01
rprim  0.866 -0.5 0.0
       0.866  0.5 0.0
       0.0 0.0 1.0
#xred   1/6 1/6  0.01429
#       #2/6 2/6 -0.01429
#       4/6 1/6  0.01429
#       5/6 2/6 -0.01429
#       1/6 4/6  0.01429
#       2/6 5/6 -0.01429
#       4/6 4/6  0.01429
#       5/6 5/6 -0.01429
#       0.2646 0.5686  1/10 #O
#       5/12 5/12  1/10 #C
#       0.5686 0.2646  1/10 #O
xcart
4.13392003116234E+00 -2.33379751793040E-15  4.66987339025005E-01
  1.08109235813105E+01 -3.81925169899768E+00  6.50712350748553E-01
  1.48163472149353E+01 -3.61244874357043E+00 -8.14235458651013E-01
  1.08109235813105E+01  3.81925169899768E+00  6.50712350748552E-01
  1.48163472149353E+01  3.61244874357042E+00 -8.14235458651013E-01
  1.68303858140861E+01 -1.07131703064858E-15  5.00673672904716E-01
  2.10253505587300E+01 -3.16531200805445E-15 -5.72981878659896E-01
  1.01517391468239E+01  2.11429201227841E+00  3.52871354823258E+00
  1.01164060343048E+01  1.69771289566122E-15  2.27279994926642E+00
  1.01517391468239E+01 -2.11429201227842E+00  3.52871354823258E+00
ntypat 3
znucl 14 6 8
natom 10
typat 1  1 1 1 1 1 1 3 2 3

ecut 20
pawecutdg 40
pawovlp -1

kptopt 1
ngkpt 6 6 1
nshiftk 1
shiftk 0.0 0.0 0.5

nstep  50
toldff 5.0d-4
diemac 12.0

optcell 1
ionmov  2
dilatmx 1.05
ecutsm  0.5
tolmxf  5.0d-5
ntime   200