&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)=24.100, nat = 129, 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 0.125001741 0.125001741 0.125001741 W 0.000000000 0.000000000 0.250004269 W 0.124998097 0.124998097 0.375001324 W 0.000000000 0.000000000 0.499998000 W 0.124998097 0.124998097 0.624995676 W 0.000000000 0.000000000 0.749992731 W 0.125001741 0.125001741 0.874995259 W 0.000000000 0.250004269 -0.000000000 W 0.124998097 0.375001324 0.124998097 W -0.000000000 0.250001229 0.250001229 W 0.124997128 0.374999928 0.374999928 W -0.000000000 0.249998173 0.499998000 W 0.124997128 0.374999928 0.624997072 W -0.000000000 0.250001229 0.749995771 W 0.124998097 0.375001324 0.874998903 W 0.000000000 0.499998000 0.000000000 W 0.124998097 0.624995676 0.124998097 W 0.000000000 0.499998000 0.249998173 W 0.124997128 0.624997072 0.374999928 W 0.000000000 0.499998000 0.499998000 W 0.124997128 0.624997072 0.624997072 W 0.000000000 0.499998000 0.749998827 W 0.124998097 0.624995676 0.874998903 W 0.000000000 0.749992731 -0.000000000 W 0.125001741 0.874995259 0.125001741 W -0.000000000 0.749995771 0.250001229 W 0.124998097 0.874998903 0.375001324 W -0.000000000 0.749998827 0.499998000 W 0.124998097 0.874998903 0.624995676 W -0.000000000 0.749995771 0.749995771 W 0.125001741 0.874995259 0.874995259 W 0.250004269 0.000000000 0.000000000 W 0.375001324 0.124998097 0.124998097 W 0.250001229 -0.000000000 0.250001229 W 0.374999928 0.124997128 0.374999928 W 0.249998173 -0.000000000 0.499998000 W 0.374999928 0.124997128 0.624997072 W 0.250001229 -0.000000000 0.749995771 W 0.375001324 0.124998097 0.874998903 W 0.250001229 0.250001229 0.000000000 W 0.374999928 0.374999928 0.124997128 W 0.249998832 0.249998832 0.249998832 W 0.375003630 0.375003630 0.375003630 W 0.249999402 0.249999402 0.499998000 W 0.375003630 0.375003630 0.624993370 W 0.249998832 0.249998832 0.749998168 W 0.374999928 0.374999928 0.874999872 W 0.249998173 0.499998000 -0.000000000 W 0.374999928 0.624997072 0.124997128 W 0.249999402 0.499998000 0.249999402 W 0.375003630 0.624993370 0.375003630 W 0.250003273 0.499998000 0.499998000 W 0.375003630 0.624993370 0.624993370 W 0.249999402 0.499998000 0.749997598 W 0.374999928 0.624997072 0.874999872 W 0.250001229 0.749995771 -0.000000000 W 0.375001324 0.874998903 0.124998097 W 0.249998832 0.749998168 0.249998832 W 0.374999928 0.874999872 0.374999928 W 0.249999402 0.749997598 0.499998000 W 0.374999928 0.874999872 0.624997072 W 0.249998832 0.749998168 0.749998168 W 0.375001324 0.874998903 0.874998903 W 0.499998000 0.000000000 0.000000000 W 0.624995676 0.124998097 0.124998097 W 0.499998000 -0.000000000 0.249998173 W 0.624997072 0.124997128 0.374999928 W 0.499998000 0.000000000 0.499998000 W 0.624997072 0.124997128 0.624997072 W 0.499998000 -0.000000000 0.749998827 W 0.624995676 0.124998097 0.874998903 W 0.499998000 0.249998173 0.000000000 W 0.624997072 0.374999928 0.124997128 W 0.499998000 0.249999402 0.249999402 W 0.624993370 0.375003630 0.375003630 W 0.499998000 0.250003273 0.499998000 N 0.499998000 0.375003630 0.375003630 W 0.624993370 0.375003630 0.624993370 W 0.499998000 0.249999402 0.749997598 W 0.624997072 0.374999928 0.874999872 W 0.499998000 0.499998000 0.000000000 W 0.624997072 0.624997072 0.124997128 W 0.499998000 0.499998000 0.250003273 W 0.624993370 0.624993370 0.375003630 W 0.499998000 0.499998000 0.499998000 W 0.624993370 0.624993370 0.624993370 W 0.499998000 0.499998000 0.749993727 W 0.624997072 0.624997072 0.874999872 W 0.499998000 0.749998827 0.000000000 W 0.624995676 0.874998903 0.124998097 W 0.499998000 0.749997598 0.249999402 W 0.624997072 0.874999872 0.374999928 W 0.499998000 0.749993727 0.499998000 W 0.624997072 0.874999872 0.624997072 W 0.499998000 0.749997598 0.749997598 W 0.624995676 0.874998903 0.874998903 W 0.749992731 0.000000000 0.000000000 W 0.874995259 0.125001741 0.125001741 W 0.749995771 -0.000000000 0.250001229 W 0.874998903 0.124998097 0.375001324 W 0.749998827 -0.000000000 0.499998000 W 0.874998903 0.124998097 0.624995676 W 0.749995771 -0.000000000 0.749995771 W 0.874995259 0.125001741 0.874995259 W 0.749995771 0.250001229 -0.000000000 W 0.874998903 0.375001324 0.124998097 W 0.749998168 0.249998832 0.249998832 W 0.874999872 0.374999928 0.374999928 W 0.749997598 0.249999402 0.499998000 W 0.874999872 0.374999928 0.624997072 W 0.749998168 0.249998832 0.749998168 W 0.874998903 0.375001324 0.874998903 W 0.749998827 0.499998000 -0.000000000 W 0.874998903 0.624995676 0.124998097 W 0.749997598 0.499998000 0.249999402 W 0.874999872 0.624997072 0.374999928 W 0.749993727 0.499998000 0.499998000 W 0.874999872 0.624997072 0.624997072 W 0.749997598 0.499998000 0.749997598 W 0.874998903 0.624995676 0.874998903 W 0.749995771 0.749995771 0.000000000 W 0.874995259 0.874995259 0.125001741 W 0.749998168 0.749998168 0.249998832 W 0.874998903 0.874998903 0.375001324 W 0.749997598 0.749997598 0.499998000 W 0.874998903 0.874998903 0.624995676 W 0.749998168 0.749998168 0.749998168 W 0.874995259 0.874995259 0.874995259 ! this is a comment that the code will ignore K_POINTS automatic 4 4 4 1 1 1