# FCC Ni, ferromagnetic. # Use two datasets to test start again from a # previous converged calculation # ecut much too low : stresses will be completely wrong #ndtset 2 #getwfk2 1 acell 3*6.6496 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 ntypat 1 znucl 28.0 natom 1 type 1 xred 0.0 0.0 0.0 nsppol 2 spinat 0.0 0.0 0.5 prtdos 3 natsph 1 ratsph 2.0 nstep 9 toldfe 1.0d-12 ecut 20.0 ixc 11 #To be tested occopt 7 tsmear 0.01 nband 6 # the seventh bands are not needed kptopt 1 ngkpt 4 4 4 nshftk 1 shiftk 0.5 0.5 0.5