# Katherine Ji 7-22-19
# CO2 on top of Al relaxation
chkprim 0
strprecon 0.1
acell  11.840  11.840  30
#1.1826830830E+01  1.1826830830E+01  2.9966632172E+01
rprim  0.866 -0.5 0
       0.866  0.5 0
       0   0       1
xred   1/6 1/6 0
       #2/6 2/6 0
       4/6 1/6 0
       5/6 2/6 0
       1/6 4/6 0
       2/6 5/6 0
       4/6 4/6 0
       5/6 5/6 0
       0.5203 0.1463 1/10 #O
       2/6 2/6 1/10 #C
       0.1463 0.5203 1/10 #O
#xcart      3.2277440689E+00  0.0000000000E+00  3.6973638846E-01
#                       8.4943732299E+00 -3.1985960269E+00  2.7484203190E-01
#                       1.1872486150E+01 -2.9464123666E+00 -1.2834893902E-01
#                       8.4943732299E+00  3.1985960269E+00  2.7484203190E-01
#                       1.1872486150E+01  2.9464123666E+00 -1.2834893902E-01
#                       1.3574586933E+01  0.0000000000E+00 -2.5867228320E-01
#                       1.6953770633E+01  0.0000000000E+00 -7.3118681119E-01
#                       7.3751514256E+00 -2.1381826104E+00  3.3585087027E+00
#                       6.3508424752E+00  0.0000000000E+00  2.6001087660E+00
#                       7.3751514256E+00  2.1381826104E+00  3.3585087027E+00
ntypat 4
znucl  13 7 6 8
natom  10
typat  1  1 2 1 2 1 2 4 3 4

ecut 24
pawecutdg 48
pawovlp -1

kptopt 1
ngkpt  4 4 1
nshiftk 1
shiftk  0 0 0.5

nstep   0
toldff 5.0d-4
diemac 12.0

#optcell 1
#ionmov  2
#dilatmx 1.05
#ecutsm  0.5
#tolmxf  5.0d-4
#ntime   200