&control calculation = 'relax', restart_mode='from_scratch', !etot_conv_thr = 1.0000000000d-05 !forc_conv_thr = 1.0000000000d-04 tprnfor = .true. tstress = .true. verbosity = 'high' pseudo_dir = '.', !prefix='w', / &system ibrav= 1, celldm(1)=12.010, nat = 17, ntyp= 2, ecutwfc = 50.0, ecutrho = 500.0, occupations='smearing', smearing='mv', degauss=0.01, !nbnd = 8, nspin=2, starting_magnetization(1)= 0.6 / &electrons conv_thr=1e-6 !diagonalization='cg' / &ions ion_dynamics='bfgs' / &cell cell_dynamics='bfgs' !cell_dofree='volume' / ATOMIC_SPECIES # the second field, atomic mass, is not actually used # except for MD calculations W 183.84 W.pbe-spn-rrkjus_psl.1.0.0.UPF N 14.007 N.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS (crystal) W 0.000000000 0.000000000 0.000000000 W 0.250000376 0.250000376 0.250000376 N 0.250000000 0.250000000 0.000000000 W 0.000000000 0.000000000 0.500000000 W 0.250000376 0.250000376 0.749999624 W 0.000000000 0.500000000 0.000000000 W 0.250000376 0.749999624 0.250000376 W 0.000000000 0.500000000 0.500000000 W 0.250000376 0.749999624 0.749999624 W 0.500000000 0.000000000 0.000000000 W 0.749999624 0.250000376 0.250000376 W 0.500000000 0.000000000 0.500000000 W 0.749999624 0.250000376 0.749999624 W 0.500000000 0.500000000 0.000000000 W 0.749999624 0.749999624 0.250000376 W 0.500000000 0.500000000 0.500000000 W 0.749999624 0.749999624 0.749999624 ! this is a comment that the code will ignore K_POINTS automatic 8 8 8 1 1 1