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

chkprim 0
strprecon 0.1
acell  #14.57  14.57  30
#1.4655773788E+01  1.4655773788E+01  3.0176610408E+01
1.47405164163272E+01  1.47405164163272E+01  3.03517653779202E+01
rprim  0.5 0.866 0.0
      -0.5 0.866 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  1/12 #O
#       5/12 5/12  1/12 #C
#       0.5686 0.2646  1/12 #O
xcart    # -4.2640254040E-17  4.0229443320E+00 -7.4332007591E-01
          #             1.3204783126E-16  8.3433689088E+00 -5.4884537560E-01
          #            3.7393289535E+00  1.0630451365E+01 -3.0993627340E-01
         #             3.5901679477E+00  1.4838197569E+01  3.1046965889E-01
         #            -3.7393289535E+00  1.0630451365E+01 -3.0993627340E-01
         #            -3.5901679477E+00  1.4838197569E+01  3.1046965889E-01
          #            -2.8774070442E-16  1.6950499782E+01 -6.3464478471E-01
          #            -1.4062291698E-16  2.1104438683E+01  4.5543692774E-01
          #            -2.1585423320E+00  1.0909107862E+01  3.2385144803E+00
          #            -7.2446852666E-17  1.0084801251E+01  2.5374301788E+00
          #             2.1585423320E+00  1.0909107862E+01  3.2385144803E+00
7.58798946818814E-16  4.24480294051886E+00 -1.13402447242646E+00
 -2.78881289917179E-15  8.68389269078293E+00 -1.12963805173607E+00
  3.79843622874923E+00  1.07912493955367E+01  2.10185249356082E-01
  3.70607822901114E+00  1.52331880571470E+01  1.60857723673062E-01
 -3.79843622874922E+00  1.07912493955367E+01  2.10185249356083E-01
 -3.70607822901115E+00  1.52331880571470E+01  1.60857723673062E-01
 -9.05845831994074E-17  1.72653802930878E+01 -8.53670961558304E-01
  2.57814193630268E-15  2.11761249149295E+01  9.91958009237685E-01
 -2.14283942452781E+00  1.04381284794873E+01  3.30843135598067E+00
  4.91896838735783E-15  9.73972779839489E+00  2.35436816284320E+00
  2.14283942452781E+00  1.04381284794873E+01  3.30843135598067E+00
ntypat 3
znucl 14 6 8
natom 11
typat 1 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-4
ntime   200