# Co4Si3Ge atom in LDA

ndtset 5

#DATASET 1
 shiftk1  0.5 0.5 0.5
   iscf1  3 
 prtden1  1

#DATASET 2
 getden2  1
 getwfk2  1
 shiftk2  0.0 0.0 0.0
   iscf2  -3
 prtdos2  2

#DATASET 3
 getden3  1
 getwfk3  1
 shiftk3  0.0 0.0 0.0
   iscf3  -3
 prtdos3  3
natsph3 1
 iatsph3  1
 ratsph3  3.21

#DATASET 4
 getden4  1
 getwfk4  1
 shiftk4  0.0 0.0 0.0
   iscf4  -3
 prtdos4  3
natsph4 1
 iatsph4  5
 ratsph4 3.22

#Dataset 5
 getden5  1
 getwfk5  1
 shiftk5  0.0 0.0 0.0
   iscf5  -3
 prtdos5  3
natsph5 1
 iatsph5  8
 ratsph5  4.055
#Common input variables
acell  8.3315718467E+00  8.3315718467E+00  8.3315718467E+00 
diemac 1.0d0
diemix 0.5d0

ecut 50

kptopt 1
ngkpt 8 8 8
nshiftk 1

natom 8
nband 40
 
nstep 1000
ntypat 3
occopt 1
occ 2.0
tolwfr 1.0d-14
typat 1 1 1 1 2 2 2 3
znucl 27 14 32 
 xred    3.5674145455E-01  3.5457909705E-01  3.5500165231E-01
             -3.5457909705E-01  8.5500165231E-01  1.4325854545E-01
              1.4499834769E-01 -3.5674145455E-01  8.5457909705E-01
              8.5332494152E-01  1.4667505848E-01 -3.5332494152E-01
             -3.4287597347E-01 -3.4413639234E-01 -3.4146019860E-01
              3.4413639234E-01  1.5853980140E-01  8.4287597347E-01
              8.4146019860E-01  3.4287597347E-01  1.5586360766E-01
              1.5659973197E-01  8.4340026803E-01  3.4340026803E-01